Spirilene
  NPC     12051113412D          

 29 32  0  0  0  0            999 V2000
    9.2769    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6077    5.8095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6951    5.0190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9460    5.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586    5.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5658    6.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9879    6.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2769    7.9635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8590   10.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8172    6.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1479   10.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7408    6.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5658   10.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5658    7.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9879    7.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4369   10.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1479    9.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7259    9.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4369    8.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7259   10.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0190    8.7959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5658    9.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2769    8.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8590   11.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2107    5.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498    6.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8552    7.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4160    5.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2487    6.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
 10  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12  4  2  0  0  0  0
 13 22  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 11  1  0  0  0  0
 17 11  2  0  0  0  0
 18 19  2  0  0  0  0
 19 17  1  0  0  0  0
 20 16  2  0  0  0  0
 21 18  1  0  0  0  0
 22 23  1  0  0  0  0
 23  8  1  0  0  0  0
 24  9  1  0  0  0  0
 25 10  2  0  0  0  0
 26 10  1  0  0  0  0
 27 26  2  0  0  0  0
 28 25  1  0  0  0  0
 29 27  1  0  0  0  0
  8 14  1  0  0  0  0
  5  3  1  0  0  0  0
 29 28  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Name>
Spirilene

> <MolecularFormula>
C24H28FN3O

> <MolecularWeight>
393.50

> <ExactMass>
393.2216

> <HeavyAtoms>
29

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
379.26

> <RotatableBonds>
5

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
4

> <SLogP>
5.19

> <SMR>
116.99

> <TPSA>
35.58

> <Fsp3Carbons>
0.38

> <Sp3Carbons>
9

> <MolecularComplexity>
71

$$$$
Etonogestrel
  NPC     12051113412D          

 28 31  0  0  1  0            999 V2000
    0.2091    1.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511    1.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099    0.6081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2954    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191    0.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191   -0.2169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2954   -0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2954   -1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191   -1.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335   -1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480   -1.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625   -1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770   -1.8669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625   -0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335   -0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0099   -0.2169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7945   -0.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2794    0.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945    0.8630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8062    1.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921    1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896    1.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335    0.1956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191   -1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954    0.1956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099   -1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 11 17  1  0  0  0  0
  8 18  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  6  0  0  0
 23 24  3  0  0  0  0
 17 25  1  1  0  0  0
  7 26  1  6  0  0  0
  8 27  1  1  0  0  0
 18 28  1  6  0  0  0
  3  2  1  1  0  0  0
M  END
>  <Name>
Etonogestrel

> <MolecularFormula>
C22H28O2

> <MolecularWeight>
324.46

> <ExactMass>
324.2089

> <HeavyAtoms>
24

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
344.10

> <RotatableBonds>
1

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
2

> <SLogP>
4.34

> <SMR>
95.53

> <TPSA>
37.30

> <Fsp3Carbons>
0.68

> <Sp3Carbons>
15

> <MolecularComplexity>
43

$$$$
Diacetylmorphine
  NPC     12051113412D          

 29 33  0  0  0  0            999 V2000
    0.1416   -0.0666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1443    0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828   -0.4802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8549   -0.4913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1416   -0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607    1.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549    1.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741    0.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828   -1.3128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5710   -0.0666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8466   -1.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6598   -0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607    1.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710    0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549    1.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138   -1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656   -1.8180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261   -0.4913    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.1443    2.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462    2.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2685   -2.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1613   -0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790    1.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -3.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1233   -3.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9707    1.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7340    2.3676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8272    0.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676   -0.7346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  6  0  0  0
 18 10  1  1  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
  6  8  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  2  0  0  0  0
 18 12  1  1  0  0  0
 15 19  1  0  0  0  0
  4 28  1  1  0  0  0
  3 29  1  1  0  0  0
M  END
>  <Name>
Diacetylmorphine

> <MolecularFormula>
C21H23NO5

> <MolecularWeight>
369.41

> <ExactMass>
369.1576

> <HeavyAtoms>
27

> <Rings>
5

> <AromaticRings>
1

> <MolecularVolume>
338.27

> <RotatableBonds>
4

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
6

> <SLogP>
3.13

> <SMR>
98.79

> <TPSA>
67.14

> <Fsp3Carbons>
0.52

> <Sp3Carbons>
11

> <MolecularComplexity>
60

$$$$
Maraviroc
  NPC     12051113412D          

 37 41  0  0  1  0            999 V2000
    4.7191   -1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9123   -1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582   -0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597   -2.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -2.9682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155   -3.3800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030   -2.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959   -2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393   -2.0740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9893   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773    0.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796    1.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570    2.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4593    2.7403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367    3.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882    3.4371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187    5.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    5.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888    6.4200    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148    5.9028    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662    4.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639    4.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679    2.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702    1.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951    1.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4178    1.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0154    2.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    2.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  1  0  0  0
 12 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 31  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
M  END
>  <Name>
Maraviroc

> <MolecularFormula>
C29H41F2N5O

> <MolecularWeight>
513.67

> <ExactMass>
513.3279

> <HeavyAtoms>
37

> <Rings>
5

> <AromaticRings>
2

> <MolecularVolume>
486.75

> <RotatableBonds>
8

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
6

> <SLogP>
7.09

> <SMR>
141.51

> <TPSA>
63.05

> <Fsp3Carbons>
0.69

> <Sp3Carbons>
20

> <MolecularComplexity>
72

$$$$
Melagatran
  NPC     12051113412D          

 31 33  0  0  1  0            999 V2000
    5.5979   -0.1821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9923    0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1747    1.1827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2043    0.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987    0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107    0.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403   -0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347   -0.0389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -1.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588    0.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1909    1.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153    1.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832    0.2450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435   -0.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992   -1.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481   -0.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924    0.6098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321    1.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764    2.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810    2.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162    2.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9083   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7129   -0.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2732   -1.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0289   -1.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243   -2.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6640   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2339   -0.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219   -0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
  7 30  2  0  0  0  0
 30 31  1  0  0  0  0
  4 31  2  0  0  0  0
M  APO  2  12   1  18   1
M  END
>  <Name>
Melagatran

> <MolecularFormula>
C22H31N5O4

> <MolecularWeight>
429.51

> <ExactMass>
429.2376

> <HeavyAtoms>
31

> <Rings>
3

> <AromaticRings>
1

> <MolecularVolume>
412.86

> <RotatableBonds>
9

> <HydrogenBondDonors>
5

> <HydrogenBondAcceptors>
9

> <SLogP>
1.95

> <SMR>
117.43

> <TPSA>
148.61

> <Fsp3Carbons>
0.55

> <Sp3Carbons>
12

> <MolecularComplexity>
62

$$$$
Elzasonan
  NPC     12051113412D          

 29 32  0  0  0  0            999 V2000
    3.7519    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3229    0.8243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3229    1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374    2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7519    1.6493    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374   -0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4658    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    0.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6057    0.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6085    1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929    2.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8928   -0.4095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1786   -0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1799   -1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8954   -2.0604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6096   -1.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6083   -0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -2.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1795   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1795    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351   -0.8257    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8939   -1.6508    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 10 15  1  0  0  0  0
  1  8  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
  3 22  1  0  0  0  0
M  END
>  <Name>
Elzasonan

> <MolecularFormula>
C22H23Cl2N3OS

> <MolecularWeight>
448.41

> <ExactMass>
447.0939

> <HeavyAtoms>
29

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
387.52

> <RotatableBonds>
3

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
4

> <SLogP>
6.57

> <SMR>
128.34

> <TPSA>
26.79

> <Fsp3Carbons>
0.32

> <Sp3Carbons>
7

> <MolecularComplexity>
62

$$$$
Phthalylsulfathiazole
  NPC     12051113412D          

 26 28  0  0  0  0            999 V2000
    2.3338   -2.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112   -2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453   -1.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227   -1.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340   -2.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2431   -1.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -0.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714    0.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2431    0.4848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2431    1.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714    1.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714    2.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859    2.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859    3.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714    4.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714    5.0223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2431    3.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2431    2.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576    0.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576   -0.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089   -1.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5315   -1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973   -2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406   -3.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180   -3.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3522   -2.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 18  2  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
M  END
>  <Name>
Phthalylsulfathiazole

> <MolecularFormula>
C22H28N2O2

> <MolecularWeight>
352.47

> <ExactMass>
352.2151

> <HeavyAtoms>
26

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
351.38

> <RotatableBonds>
7

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
4

> <SLogP>
4.55

> <SMR>
106.95

> <TPSA>
55.56

> <Fsp3Carbons>
0.41

> <Sp3Carbons>
9

> <MolecularComplexity>
56

$$$$
Tezosentan
  NPC     12051113412D          

 43 47  0  0  0  0            999 V2000
   -1.7788   -2.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933   -2.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933   -3.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788   -3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643   -3.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643   -2.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499   -2.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499   -1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -0.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791   -1.2156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936   -0.8031    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811   -0.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061   -1.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080   -0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225   -0.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370   -0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    0.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225    0.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080    0.4344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6514    0.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6514    1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659    0.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    0.0219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499    0.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643    0.0219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643   -0.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788   -1.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933   -0.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9222   -0.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499    1.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    2.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499    2.9094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643    2.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643    1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788    2.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650    3.7299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6720    3.9014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0845    3.1869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325    2.5738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499   -3.6906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -3.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  9 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
  8 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 31 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  2  0  0  0  0
  5 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Name>
Tezosentan

> <MolecularFormula>
C27H27N9O6S

> <MolecularWeight>
605.62

> <ExactMass>
605.1805

> <HeavyAtoms>
43

> <Rings>
5

> <AromaticRings>
5

> <MolecularVolume>
492.65

> <RotatableBonds>
11

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
15

> <SLogP>
4.70

> <SMR>
154.17

> <TPSA>
200.11

> <Fsp3Carbons>
0.22

> <Sp3Carbons>
6

> <MolecularComplexity>
95

$$$$
Diosmin
  NPC     12051113412D          

 43 47  0  0  1  0            999 V2000
   16.3552  -11.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3552  -10.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0663  -11.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6441  -11.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1081  -10.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6441  -10.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8192  -11.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0663  -12.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9330  -11.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6441  -12.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8192  -10.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9330  -10.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2219  -10.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3853  -10.6664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6742  -10.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3853  -11.4612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9631  -10.6664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6742  -11.8795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0964  -11.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9631  -11.4612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2520  -10.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6742  -12.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2520  -11.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5303  -10.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5303   -9.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2414  -10.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2414   -8.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9525  -10.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9525   -9.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2414   -8.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7054   -8.9933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4165   -9.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5342  -10.6548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9682   -8.8963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2392   -9.3067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2236  -10.1316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9369  -10.5460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6659  -10.1356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6816   -9.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9633   -8.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5054   -8.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4946  -10.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9213  -11.3709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  1  0  0  0
 20 23  1  6  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 18 20  1  0  0  0  0
 11 24  1  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 29  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 38 33  1  1  0  0  0
 14 16  1  0  0  0  0
 34 40  1  6  0  0  0
 15 17  1  0  0  0  0
 35 41  1  1  0  0  0
 16 18  1  0  0  0  0
 36 42  1  6  0  0  0
 16 19  1  6  0  0  0
 37 43  1  6  0  0  0
 21 33  1  0  0  0  0
M  END
>  <Name>
Diosmin

> <MolecularFormula>
C28H32O15

> <MolecularWeight>
608.54

> <ExactMass>
608.1741

> <HeavyAtoms>
43

> <Rings>
5

> <AromaticRings>
3

> <MolecularVolume>
509.19

> <RotatableBonds>
7

> <HydrogenBondDonors>
8

> <HydrogenBondAcceptors>
15

> <SLogP>
2.96

> <SMR>
149.14

> <TPSA>
242.34

> <Fsp3Carbons>
0.46

> <Sp3Carbons>
13

> <MolecularComplexity>
49

$$$$
Perindopril
  NPC     12051113412D          

 28 29  0  0  0  0            999 V2000
    2.8829   -6.3071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -6.5720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3563   -6.9667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9227   -5.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -7.4112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3781   -6.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651   -7.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -6.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130   -4.9201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6357   -5.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781   -7.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576   -6.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459   -6.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459   -7.6975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782   -4.1605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -5.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576   -7.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1911   -3.7736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9404   -4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1911   -2.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500   -3.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9226   -4.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322   -2.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3953   -4.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076   -2.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1370   -3.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693   -5.7537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693   -8.2278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  1  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
  5  7  1  0  0  0  0
 12 17  1  0  0  0  0
  2 27  1  1  0  0  0
  5 28  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Name>
Perindopril

> <MolecularFormula>
C19H32N2O5

> <MolecularWeight>
368.47

> <ExactMass>
368.2311

> <HeavyAtoms>
26

> <Rings>
2

> <AromaticRings>
0

> <MolecularVolume>
370.57

> <RotatableBonds>
9

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
7

> <SLogP>
3.37

> <SMR>
99.10

> <TPSA>
95.94

> <Fsp3Carbons>
0.84

> <Sp3Carbons>
16

> <MolecularComplexity>
55

$$$$
Sebriplatin
  NPC     12051113412D          

 19 21  0  0  0  0            999 V2000
    2.0934   -0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7165    0.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7165   -0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244   -0.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244    0.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598   -0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   -0.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -1.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257    0.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951    1.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2112   -0.0361    0.0000 Pt  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444    0.3657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2444   -0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7156    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260   -0.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432    0.4300    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.7793   -0.6154    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.6461    0.0515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  3  6  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  1  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 12 19  1  6  0  0  0
 17 11  1  0  0  0  0
 18 11  1  0  0  0  0
M  END
>  <Name>
Sebriplatin

> <MolecularFormula>
C11H18N2O4Pt

> <MolecularWeight>
437.35

> <ExactMass>
437.0914

> <HeavyAtoms>
18

> <Rings>
3

> <AromaticRings>
0

> <MolecularVolume>
232.83

> <RotatableBonds>
0

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
6

> <SLogP>
0.86

> <SMR>
64.99

> <TPSA>
80.80

> <Fsp3Carbons>
0.82

> <Sp3Carbons>
9

> <MolecularComplexity>
63

$$$$
Pivampicillin
  NPC     12051113412D          

 34 36  0  0  0  0            999 V2000
   -0.4676    0.1535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676   -0.6715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2522    0.4085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3574    0.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.6715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2522   -0.9264    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371   -0.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071    1.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9408    0.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0871   -1.0564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9551    1.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3141    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186   -1.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    2.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484   -2.2657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4205   -2.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580    3.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799   -3.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465   -1.8262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129    3.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817   -3.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096   -3.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609    4.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199    4.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132   -4.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411   -4.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740    5.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522    4.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911    5.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429   -4.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914   -1.4961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7423   -1.4012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  2  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 27 32  2  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
 28 32  1  0  0  0  0
  2 33  1  6  0  0  0
  5 34  1  6  0  0  0
M  END
>  <Name>
Pivampicillin

> <MolecularFormula>
C22H29N3O6S

> <MolecularWeight>
463.55

> <ExactMass>
463.1777

> <HeavyAtoms>
32

> <Rings>
3

> <AromaticRings>
1

> <MolecularVolume>
426.95

> <RotatableBonds>
9

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
9

> <SLogP>
2.47

> <SMR>
119.95

> <TPSA>
128.03

> <Fsp3Carbons>
0.55

> <Sp3Carbons>
12

> <MolecularComplexity>
63

$$$$
Tigemonam
  NPC     12051113412D          

 28 29  0  0  0  0            999 V2000
    3.8712   -2.6322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971   -1.8063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8712   -1.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971   -2.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4188   -4.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736   -2.5988    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1320   -4.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7471   -4.1089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4104   -1.4016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -1.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619   -3.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839   -4.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1601   -5.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341   -5.3854    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8453   -4.5969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2829   -1.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326   -1.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190   -3.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9853   -4.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411   -1.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2720   -4.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5587   -4.1840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854   -2.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9853   -3.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996   -4.3424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4313   -2.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1226   -3.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6986   -4.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8  5  1  0  0  0  0
  2  9  1  1  0  0  0
 10  9  1  0  0  0  0
 11  1  1  0  0  0  0
 12  8  2  0  0  0  0
 13  5  2  0  0  0  0
 14 13  1  0  0  0  0
 15  7  2  0  0  0  0
 16  3  2  0  0  0  0
 17  6  2  0  0  0  0
 18  6  2  0  0  0  0
 19 21  1  0  0  0  0
 20 10  2  0  0  0  0
 21 22  1  0  0  0  0
 22 15  1  0  0  0  0
 23  6  1  0  0  0  0
 24 19  2  0  0  0  0
 25 12  1  0  0  0  0
 26  4  1  0  0  0  0
 27  4  1  0  0  0  0
 28 19  1  0  0  0  0
  2  3  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
>  <Name>
Tigemonam

> <MolecularFormula>
C12H15N5O9S2

> <MolecularWeight>
437.41

> <ExactMass>
437.0311

> <HeavyAtoms>
28

> <Rings>
2

> <AromaticRings>
1

> <MolecularVolume>
335.83

> <RotatableBonds>
8

> <HydrogenBondDonors>
4

> <HydrogenBondAcceptors>
14

> <SLogP>
0.48

> <SMR>
93.56

> <TPSA>
210.81

> <Fsp3Carbons>
0.42

> <Sp3Carbons>
5

> <MolecularComplexity>
87

$$$$
Tigecycline
  NPC     12051113412D          

 44 47  0  0  0  0            999 V2000
    6.1585    1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8730    0.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8730   -0.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1585   -0.5076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4440   -0.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7295   -0.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150   -0.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3005   -0.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861   -0.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8716   -0.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571   -0.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571    0.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8716    1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861    0.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005    1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    0.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7295    1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4440    0.7299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5875    1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5875    1.9674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3019    0.7299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005    1.9674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1585    1.9674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4440    1.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7295    1.9674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8716    1.9674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5875   -0.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426    1.1424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719    0.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864    1.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -0.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   -0.5076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009   -0.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153    0.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134   -0.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8716   -1.3326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571   -1.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861   -1.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1585   -1.3326    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    6.8730   -1.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4440   -1.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4440   -0.9201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150   -0.9201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  5 18  1  0  0  0  0
  1 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  2 19  1  0  0  0  0
 15 22  2  0  0  0  0
  1 23  2  0  0  0  0
 18 24  1  1  0  0  0
 17 25  1  0  0  0  0
 13 26  1  0  0  0  0
  3 27  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 32 33  1  0  0  0  0
 31 32  1  0  0  0  0
 28 29  1  0  0  0  0
 12 28  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 10 37  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
  4 40  1  1  0  0  0
  5 43  1  1  0  0  0
  7 44  1  1  0  0  0
M  END
>  <Name>
Tigecycline

> <MolecularFormula>
C29H39N5O8

> <MolecularWeight>
585.65

> <ExactMass>
585.2799

> <HeavyAtoms>
42

> <Rings>
4

> <AromaticRings>
1

> <MolecularVolume>
551.48

> <RotatableBonds>
7

> <HydrogenBondDonors>
7

> <HydrogenBondAcceptors>
13

> <SLogP>
1.66

> <SMR>
156.41

> <TPSA>
205.76

> <Fsp3Carbons>
0.52

> <Sp3Carbons>
15

> <MolecularComplexity>
71

$$$$
Ruboxistaurin
  NPC     12051113412D          

 35 40  0  0  0  0            999 V2000
   -0.7895    2.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337    1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020    1.4391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3016    3.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298    3.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593    4.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131    4.6542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854    4.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0177    2.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.4329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566    1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021    0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832    0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   -0.6232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4789   -0.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978   -1.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270   -1.2028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400   -0.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432   -1.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6187    2.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705    1.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796    1.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342    2.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9755    3.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    3.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8462    2.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968    3.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026    3.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4578    2.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047    1.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729    4.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472    4.4209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3 23  1  0  0  0  0
  3 13  1  0  0  0  0
  5  4  2  0  0  0  0
  4  6  1  0  0  0  0
  8  5  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 35  2  0  0  0  0
  7  8  1  0  0  0  0
  8 34  2  0  0  0  0
  9 29  1  0  0  0  0
 11  9  2  0  0  0  0
 28 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 23  2  0  0  0  0
 27 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  2  0  0  0  0
 33 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Name>
Ruboxistaurin

> <MolecularFormula>
C28H28N4O3

> <MolecularWeight>
468.55

> <ExactMass>
468.2161

> <HeavyAtoms>
35

> <Rings>
6

> <AromaticRings>
4

> <MolecularVolume>
416.53

> <RotatableBonds>
2

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
7

> <SLogP>
4.37

> <SMR>
138.24

> <TPSA>
70.57

> <Fsp3Carbons>
0.29

> <Sp3Carbons>
8

> <MolecularComplexity>
66

$$$$
Anidoxime
  NPC     12051113412D          

 27 28  0  0  0  0            999 V2000
    1.5425   -0.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316   -0.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416    0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512   -0.5009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267   -1.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527    1.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537    0.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272   -2.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5175   -1.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3490    1.8925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346   -0.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154   -2.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569    2.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    2.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295    0.4240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396   -0.9562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313    2.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    1.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0234    0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6155    0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311   -0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094    0.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252   -0.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6172   -0.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4055   -0.4753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6133   -1.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 13  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Name>
Anidoxime

> <MolecularFormula>
C21H27N3O3

> <MolecularWeight>
369.46

> <ExactMass>
369.2052

> <HeavyAtoms>
27

> <Rings>
2

> <AromaticRings>
2

> <MolecularVolume>
363.59

> <RotatableBonds>
11

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
6

> <SLogP>
5.23

> <SMR>
109.95

> <TPSA>
63.16

> <Fsp3Carbons>
0.33

> <Sp3Carbons>
7

> <MolecularComplexity>
68

$$$$
Leurubicin
  NPC     12051113412D          

 48 52  0  0  0  0            999 V2000
   -3.0519   -3.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -4.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382   -4.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400   -2.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6245   -3.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211   -4.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057   -4.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125   -2.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1926   -3.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901   -4.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240   -4.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150   -2.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297   -3.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333   -4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441   -4.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560   -4.0483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6524   -3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -2.8141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3462   -2.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6336   -1.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9168   -2.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084   -2.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126   -5.3091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168   -5.2966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672   -4.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630   -5.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798   -4.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925   -4.4549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504   -4.8716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295   -1.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421   -1.5710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3591   -1.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0696   -1.5688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0693   -0.7430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3522   -0.3320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6355   -0.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9253   -1.1585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3463    0.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7800   -0.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7800   -1.9795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4926   -1.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4884   -0.7376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2052   -1.9753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9178   -1.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6304   -1.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6262   -2.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3430   -1.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2010   -2.8004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  7 23  2  0  0  0  0
 10 11  1  0  0  0  0
 11 24  1  0  0  0  0
 11 14  2  0  0  0  0
 16 25  1  0  0  0  0
 25 26  2  0  0  0  0
 13 12  2  0  0  0  0
 25 27  1  0  0  0  0
 12  9  1  0  0  0  0
 27 28  1  0  0  0  0
 13 14  1  0  0  0  0
 16 29  1  1  0  0  0
  2  3  1  0  0  0  0
 18 30  1  1  0  0  0
  3  6  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  1  2  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
 13 18  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 14 15  1  0  0  0  0
 31 37  1  1  0  0  0
 15 16  1  0  0  0  0
 35 38  1  1  0  0  0
 16 17  1  0  0  0  0
 34 39  1  1  0  0  0
 17 18  1  0  0  0  0
 33 40  1  1  0  0  0
  9  8  1  0  0  0  0
 40 41  1  0  0  0  0
  4 19  1  0  0  0  0
 41 42  2  0  0  0  0
  5  4  2  0  0  0  0
 41 43  1  0  0  0  0
 19 20  1  0  0  0  0
 43 44  1  0  0  0  0
  4  1  1  0  0  0  0
 44 45  1  0  0  0  0
  8 21  2  0  0  0  0
 45 46  1  0  0  0  0
  9 10  2  0  0  0  0
 45 47  1  0  0  0  0
 12 22  1  0  0  0  0
 43 48  1  6  0  0  0
M  END
>  <Name>
Leurubicin

> <MolecularFormula>
C33H40N2O12

> <MolecularWeight>
656.68

> <ExactMass>
656.2581

> <HeavyAtoms>
47

> <Rings>
5

> <AromaticRings>
2

> <MolecularVolume>
596.94

> <RotatableBonds>
9

> <HydrogenBondDonors>
7

> <HydrogenBondAcceptors>
14

> <SLogP>
2.54

> <SMR>
166.70

> <TPSA>
237.24

> <Fsp3Carbons>
0.52

> <Sp3Carbons>
17

> <MolecularComplexity>
71

$$$$
Algestone
  NPC     12051113412D          

 31 35  0  0  0  0            999 V2000
    1.3249    0.7095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5414    0.4531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8036    0.0399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8036    1.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0999    1.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414   -0.3647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1738    0.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    1.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249   -0.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958    0.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958    1.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    1.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738   -0.7779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8834    0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724    1.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834   -0.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1738   -1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6042   -0.7779    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8834   -2.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6042   -1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3110   -0.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6042    0.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3110   -2.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317   -0.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317   -1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527   -2.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834   -1.1898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414   -1.1898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  1  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 15 18  1  0  0  0  0
 21 22  1  0  0  0  0
 26 27  1  0  0  0  0
 14 29  1  1  0  0  0
 18 30  1  6  0  0  0
  6 31  1  6  0  0  0
M  END
>  <Name>
Algestone

> <MolecularFormula>
C24H34O4

> <MolecularWeight>
386.52

> <ExactMass>
386.2457

> <HeavyAtoms>
28

> <Rings>
5

> <AromaticRings>
0

> <MolecularVolume>
389.20

> <RotatableBonds>
1

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
4

> <SLogP>
5.47

> <SMR>
107.08

> <TPSA>
56.74

> <Fsp3Carbons>
0.83

> <Sp3Carbons>
20

> <MolecularComplexity>
43

$$$$
Lutein
  NPC     12051113412D          

 42 43  0  0  0  0            999 V2000
   -5.7158  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6741  -11.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995  -11.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4233   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0360   -1.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
 32 40  1  0  0  0  0
 17 41  1  0  0  0  0
 13 42  1  0  0  0  0
M  END
>  <Name>
Lutein

> <MolecularFormula>
C40H56O2

> <MolecularWeight>
568.87

> <ExactMass>
568.4280

> <HeavyAtoms>
42

> <Rings>
2

> <AromaticRings>
0

> <MolecularVolume>
664.38

> <RotatableBonds>
10

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
2

> <SLogP>
10.98

> <SMR>
185.13

> <TPSA>
40.46

> <Fsp3Carbons>
0.45

> <Sp3Carbons>
18

> <MolecularComplexity>
32

$$$$
Cinfenine
  NPC     12051113412D          

 27 29  0  0  0  0            999 V2000
    3.7854   -2.6960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1979   -1.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229   -1.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354   -1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2604   -1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6729   -0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4979   -0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9104   -1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4979   -1.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6729   -1.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1979   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604   -2.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479   -1.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229   -1.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3104   -1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854   -1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729   -1.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521   -1.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521   -0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729   -0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229   -0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3104    0.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229    0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479    0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604    0.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479   -0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 15 16  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 15 22  1  0  0  0  0
 13 14  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Name>
Cinfenine

> <MolecularFormula>
C25H27NO

> <MolecularWeight>
357.49

> <ExactMass>
357.2093

> <HeavyAtoms>
27

> <Rings>
3

> <AromaticRings>
3

> <MolecularVolume>
364.67

> <RotatableBonds>
9

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
2

> <SLogP>
6.29

> <SMR>
115.12

> <TPSA>
12.47

> <Fsp3Carbons>
0.20

> <Sp3Carbons>
5

> <MolecularComplexity>
43

$$$$
Pinoxepin 
  NPC     12051113412D          

 28 31  0  0  0  0            999 V2000
    4.2304   -3.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722   -4.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286   -3.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -2.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722   -4.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5857   -3.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700   -4.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9641   -3.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2017   -2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296   -5.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5857   -5.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3027   -4.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -5.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468   -4.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389   -3.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806   -1.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3027   -4.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0245   -3.6142    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -3.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1649   -1.3993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3484   -0.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7768   -1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1388   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5608   -1.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7457   -0.9137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5403   -0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7213    0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5096    0.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 10 13  1  0  0  0  0
 12 17  2  0  0  0  0
 15 19  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Name>
Pinoxepin

> <MolecularFormula>
C23H27ClN2O2

> <MolecularWeight>
398.93

> <ExactMass>
398.1761

> <HeavyAtoms>
28

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
371.53

> <RotatableBonds>
5

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
4

> <SLogP>
5.66

> <SMR>
117.32

> <TPSA>
38.01

> <Fsp3Carbons>
0.39

> <Sp3Carbons>
9

> <MolecularComplexity>
58

$$$$
Rotigotine
  NPC     12051113412D          

 22 24  0  0  1  0            999 V2000
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392   -1.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5912   -2.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787   -3.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282   -2.8830    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 12  4  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Name>
Rotigotine

> <MolecularFormula>
C19H25NOS

> <MolecularWeight>
315.47

> <ExactMass>
315.1657

> <HeavyAtoms>
22

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
303.48

> <RotatableBonds>
6

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
2

> <SLogP>
5.12

> <SMR>
95.30

> <TPSA>
23.47

> <Fsp3Carbons>
0.47

> <Sp3Carbons>
9

> <MolecularComplexity>
58

$$$$
Fluoxymesterone
  NPC     12051113412D          

 26 29  0  0  1  0            999 V2000
    2.0292    1.0181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0409    1.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142    0.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292   -0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446   -0.0618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5301   -0.4743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5301   -1.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843   -1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988   -1.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133   -1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277   -1.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0422   -1.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277   -0.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133   -0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988   -0.4743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8772    0.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843   -0.0618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1939   -0.8868    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843    0.7632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8988    1.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    1.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446    0.7632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1859    1.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446   -0.8868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    0.3507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437    1.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  1 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  1  0  0  0
  5 24  1  6  0  0  0
  6 25  1  1  0  0  0
  1 26  1  6  0  0  0
M  END
>  <Name>
Fluoxymesterone

> <MolecularFormula>
C20H29FO3

> <MolecularWeight>
336.44

> <ExactMass>
336.2101

> <HeavyAtoms>
24

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
332.28

> <RotatableBonds>
0

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
3

> <SLogP>
4.19

> <SMR>
90.61

> <TPSA>
57.53

> <Fsp3Carbons>
0.85

> <Sp3Carbons>
17

> <MolecularComplexity>
45

$$$$
Mometasone
  NPC     12051113412D          

 30 33  0  0  1  0            999 V2000
    3.0257    0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007    0.0667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7158   -0.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312   -0.3458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2167   -0.7583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2167   -1.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123   -1.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267   -1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412   -1.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557   -1.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412   -0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123   -0.7583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2249    0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -0.3458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5131   -1.1707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978    0.4792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2123    0.8917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167    0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312    0.4792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8724    1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158    0.7341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1912    1.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7275    1.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477    1.9614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189    1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    2.8065    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2167    0.0667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312   -1.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
  5 29  1  1  0  0  0
  4 30  1  6  0  0  0
M  END
>  <Name>
Mometasone

> <MolecularFormula>
C22H28Cl2O4

> <MolecularWeight>
427.36

> <ExactMass>
426.1365

> <HeavyAtoms>
28

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
394.74

> <RotatableBonds>
2

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
4

> <SLogP>
4.56

> <SMR>
110.35

> <TPSA>
74.60

> <Fsp3Carbons>
0.73

> <Sp3Carbons>
16

> <MolecularComplexity>
48

$$$$
Femoxetine
  NPC     12051113412D          

 23 25  0  0  1  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  2  0  0  0  0
  3 23  1  0  0  0  0
M  END
>  <Name>
Femoxetine

> <MolecularFormula>
C20H25NO2

> <MolecularWeight>
311.42

> <ExactMass>
311.1885

> <HeavyAtoms>
23

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
308.42

> <RotatableBonds>
5

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
3

> <SLogP>
4.66

> <SMR>
94.75

> <TPSA>
21.70

> <Fsp3Carbons>
0.40

> <Sp3Carbons>
8

> <MolecularComplexity>
53

$$$$
Lonafarnib
  NPC     12051113412D          

 36 40  0  0  1  0            999 V2000
    0.1153    5.6850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969    5.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136    5.6772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5924    4.4436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046    4.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001    3.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789    1.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500    1.9764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423    0.7350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699    0.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5654   -0.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513   -0.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635   -0.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558   -1.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856   -2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1934   -1.5441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804   -1.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596   -2.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9466   -2.8443    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518   -3.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648   -2.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469   -3.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781   -3.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890   -2.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8786   -3.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803   -2.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2700   -2.8104    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2924   -1.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5027   -1.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147   -0.7261    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9010   -2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1288    3.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1243    4.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 18 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 17 34  1  6  0  0  0
 27 34  2  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  0  0  0  0
  4 36  1  0  0  0  0
M  APO  1  17   1
M  END
>  <Name>
Lonafarnib

> <MolecularFormula>
C27H31Br2ClN4O2

> <MolecularWeight>
638.82

> <ExactMass>
636.0502

> <HeavyAtoms>
36

> <Rings>
5

> <AromaticRings>
2

> <MolecularVolume>
486.29

> <RotatableBonds>
4

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
6

> <SLogP>
7.05

> <SMR>
150.10

> <TPSA>
79.53

> <Fsp3Carbons>
0.52

> <Sp3Carbons>
14

> <MolecularComplexity>
64

$$$$
Benidipine
  NPC     12051113412D          

 37 40  0  0  0  0            999 V2000
    1.8211    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975   -0.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456    0.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258   -0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775   -1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1415    1.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675    1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056   -1.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818   -1.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561   -1.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580    2.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    2.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2085   -1.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815    2.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926    0.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311   -0.2713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113    0.9497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    0.1573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7505    1.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649    0.1573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505   -0.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939    0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6083    1.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3228    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3228    0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6083   -0.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501    0.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9543   -0.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702    0.8836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786    0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3106    2.5397    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3294    3.3645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0155    2.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
  8  9  1  0  0  0  0
 12 14  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 22 18  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 29 25  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 26 30  1  0  0  0  0
 18 16  1  1  0  0  0
  4 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 12 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  CHG  2  35   1  36  -1
M  END
>  <Name>
Benidipine

> <MolecularFormula>
C28H31N3O6

> <MolecularWeight>
505.56

> <ExactMass>
505.2213

> <HeavyAtoms>
37

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
478.42

> <RotatableBonds>
9

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
9

> <SLogP>
5.07

> <SMR>
138.71

> <TPSA>
111.01

> <Fsp3Carbons>
0.36

> <Sp3Carbons>
10

> <MolecularComplexity>
71

$$$$
Sertraline
  NPC     12051113412D          

 20 22  0  0  0  0            999 V2000
   -0.2585   -5.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585   -5.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541   -6.2563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4541   -4.6047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1669   -5.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653   -5.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8768   -6.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907   -5.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883   -5.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760   -4.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462   -3.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462   -7.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599   -3.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524   -2.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327   -2.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809   -2.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699   -3.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4254   -1.3013    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8643   -2.1147    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1595   -7.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  4 11  1  1  0  0  0
  1  2  1  0  0  0  0
  3 12  1  1  0  0  0
  5  6  2  0  0  0  0
 11 13  2  0  0  0  0
  1  4  1  0  0  0  0
 13 14  1  0  0  0  0
  6  7  1  0  0  0  0
 14 15  2  0  0  0  0
  2  3  1  0  0  0  0
 15 16  1  0  0  0  0
  7  8  2  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  3  6  1  0  0  0  0
 15 18  1  0  0  0  0
  8  9  1  0  0  0  0
 14 19  1  0  0  0  0
  5  4  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Name>
Sertraline

> <MolecularFormula>
C17H17Cl2N

> <MolecularWeight>
306.23

> <ExactMass>
305.0738

> <HeavyAtoms>
20

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
269.36

> <RotatableBonds>
2

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
1

> <SLogP>
5.18

> <SMR>
85.78

> <TPSA>
12.03

> <Fsp3Carbons>
0.29

> <Sp3Carbons>
5

> <MolecularComplexity>
44

$$$$
Siratiazem
  NPC     12051113412D          

 33 35  0  0  0  0            999 V2000
   -2.4872    0.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884   -0.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739   -0.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578   -0.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    0.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -0.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927   -1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072   -1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5233   -1.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204   -0.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054   -0.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748   -0.1832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415   -0.5914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3206   -1.4160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1082   -2.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8996   -2.2197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067    1.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9231    0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -2.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1531   -1.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8694   -2.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572   -0.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955   -2.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826   -2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947   -2.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069   -2.7986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028   -3.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6190   -2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149   -1.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312   -2.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280    0.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175   -1.2025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 16 17  1  0  0  0  0
 14  4  1  1  0  0  0
  8  9  1  0  0  0  0
  1 18  1  0  0  0  0
  4  5  1  0  0  0  0
 18 19  1  0  0  0  0
  9 10  2  0  0  0  0
 15 20  1  1  0  0  0
  2  3  1  0  0  0  0
 20 21  1  0  0  0  0
 10 11  1  0  0  0  0
 21 22  1  0  0  0  0
  5  6  2  0  0  0  0
 21 23  2  0  0  0  0
 11 12  2  0  0  0  0
 16 24  2  0  0  0  0
 12  7  1  0  0  0  0
 17 25  1  0  0  0  0
  6  1  1  0  0  0  0
 25 26  1  0  0  0  0
  7 13  1  0  0  0  0
 26 27  1  0  0  0  0
  1  2  2  0  0  0  0
 27 28  1  0  0  0  0
 13 14  1  0  0  0  0
 27 29  1  0  0  0  0
  3  4  2  0  0  0  0
 29 30  1  0  0  0  0
 14 15  1  0  0  0  0
 29 31  1  0  0  0  0
 14 32  1  6  0  0  0
 15 33  1  6  0  0  0
M  END
>  <Name>
Siratiazem

> <MolecularFormula>
C24H30N2O4S

> <MolecularWeight>
442.57

> <ExactMass>
442.1926

> <HeavyAtoms>
31

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
419.43

> <RotatableBonds>
8

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
6

> <SLogP>
5.29

> <SMR>
125.71

> <TPSA>
59.08

> <Fsp3Carbons>
0.42

> <Sp3Carbons>
10

> <MolecularComplexity>
70

$$$$
Brovincamine
  NPC     12051113412D          

 28 32  0  0  1  0            999 V2000
    1.6999   -2.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481   -1.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289   -0.8820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8458   -1.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641   -0.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8666    0.3464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630    1.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409    1.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4236    1.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634    0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535   -0.0620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2678    0.0121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128    0.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360    0.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0395    1.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613    1.3177    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198    2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953    2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892    1.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107   -0.8140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9716   -0.3152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876   -1.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535    0.7630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941   -1.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   -1.1838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -2.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743   -1.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 10 20  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
  3 23  1  0  0  0  0
 12 24  1  6  0  0  0
 21 25  1  6  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Name>
Brovincamine

> <MolecularFormula>
C21H25BrN2O3

> <MolecularWeight>
433.34

> <ExactMass>
432.1049

> <HeavyAtoms>
27

> <Rings>
5

> <AromaticRings>
2

> <MolecularVolume>
342.71

> <RotatableBonds>
3

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
5

> <SLogP>
4.28

> <SMR>
107.42

> <TPSA>
54.70

> <Fsp3Carbons>
0.57

> <Sp3Carbons>
12

> <MolecularComplexity>
73

$$$$
Oxendolone
  NPC     12051113412D          

 26 29  0  0  0  0            999 V2000
    0.8738    0.0435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1674   -0.3650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8738    0.8571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6739   -0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    0.0234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1674   -1.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739    1.1216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1473    1.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738    1.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928    0.4486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2522   -0.3650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5557    0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5457   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739    1.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696    0.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522   -1.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820    0.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655    1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652   -1.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6817   -0.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6817   -1.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3881   -1.6070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972   -0.6495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591   -0.6495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545    0.4599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603    0.4600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  1  0  0  0
 10 15  1  1  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 13 16  1  0  0  0  0
 20 21  1  0  0  0  0
  1 23  1  6  0  0  0
  5 24  1  6  0  0  0
  2 25  1  1  0  0  0
 11 26  1  1  0  0  0
M  END
>  <Name>
Oxendolone

> <MolecularFormula>
C20H30O2

> <MolecularWeight>
302.45

> <ExactMass>
302.2246

> <HeavyAtoms>
22

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
317.42

> <RotatableBonds>
1

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
2

> <SLogP>
4.41

> <SMR>
87.78

> <TPSA>
37.30

> <Fsp3Carbons>
0.85

> <Sp3Carbons>
17

> <MolecularComplexity>
41

$$$$
Paromomycin
  NPC     12051113412D          

 42 45  0  0  0  0            999 V2000
    4.8545   -1.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545   -2.1251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5665   -2.5334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2785   -2.1251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2785   -1.3001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5665   -0.8834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5527   -2.0134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3777   -2.0134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6345   -1.2293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9651   -0.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002   -1.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792    1.2418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8792    0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913    0.0083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3033    0.4167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3033    1.2418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5913    1.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668    1.2418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9668    0.4167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2547    0.0083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5426    0.4167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5426    1.2418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    1.6584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2584    2.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    2.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824    1.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806    0.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547   -0.8167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635    1.6522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0191    1.6522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172    0.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913   -0.8167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043   -2.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785   -2.5815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2778   -0.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711   -0.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5665   -3.3585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9925   -2.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9943   -0.8896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5665   -0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2753    0.3583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0  0  0  0
 11  7  1  0  0  0  0
 23 24  1  1  0  0  0
 12 13  1  0  0  0  0
 24 25  1  0  0  0  0
  3  4  1  0  0  0  0
 18 26  1  6  0  0  0
  4  5  1  0  0  0  0
 19 27  1  1  0  0  0
  5  6  1  0  0  0  0
 20 28  1  6  0  0  0
  7  8  1  0  0  0  0
 21 29  1  6  0  0  0
 29 13  1  0  0  0  0
 12 30  1  1  0  0  0
 16 31  1  1  0  0  0
 12 17  1  0  0  0  0
 15 32  1  6  0  0  0
 13 14  1  0  0  0  0
 14 33  1  1  0  0  0
 33 11  1  0  0  0  0
 14 15  1  0  0  0  0
  7 34  1  1  0  0  0
 15 16  1  0  0  0  0
  8 35  1  1  0  0  0
 16 17  1  0  0  0  0
  9 36  1  6  0  0  0
 18 19  1  0  0  0  0
 36 37  1  0  0  0  0
  2 35  1  1  0  0  0
  1  2  1  0  0  0  0
  3 38  1  1  0  0  0
  1  6  1  0  0  0  0
  4 39  1  6  0  0  0
  2  3  1  0  0  0  0
  5 40  1  1  0  0  0
  8  9  1  0  0  0  0
  6 41  1  1  0  0  0
  9 10  1  0  0  0  0
 41 42  1  0  0  0  0
 10 11  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Name>
Paromomycin

> <MolecularFormula>
C23H45N5O14

> <MolecularWeight>
615.63

> <ExactMass>
615.2963

> <HeavyAtoms>
42

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
535.08

> <RotatableBonds>
9

> <HydrogenBondDonors>
13

> <HydrogenBondAcceptors>
19

> <SLogP>
-2.57

> <SMR>
147.59

> <TPSA>
353.53

> <Fsp3Carbons>
1.00

> <Sp3Carbons>
23

> <MolecularComplexity>
51

$$$$
Viquidil
  NPC     12051113412D          

 24 26  0  0  0  0            999 V2000
    0.9621   -1.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9609   -2.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765   -2.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6747   -1.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909   -1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077   -2.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235   -2.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187   -1.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1020   -1.0834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094   -3.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951   -3.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255   -3.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5382   -3.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515   -3.9668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2522   -4.7899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9613   -5.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744   -4.7887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6738   -3.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9600   -3.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5382   -5.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   -4.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2461   -2.7405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672   -2.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
 11 12  2  0  0  0  0
  5  6  1  0  0  0  0
 11 13  1  0  0  0  0
  3  6  2  0  0  0  0
 13 14  1  0  0  0  0
  6  7  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
  1  2  2  0  0  0  0
  7  8  2  0  0  0  0
  5  4  2  0  0  0  0
  8  9  1  0  0  0  0
  4  1  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  2  0  0  0  0
 16 21  1  6  0  0  0
 10  5  1  0  0  0  0
 21 22  2  0  0  0  0
  2 23  1  0  0  0  0
  7 11  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Name>
Viquidil

> <MolecularFormula>
C20H24N2O2

> <MolecularWeight>
324.42

> <ExactMass>
324.1838

> <HeavyAtoms>
24

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
316.78

> <RotatableBonds>
6

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
4

> <SLogP>
4.19

> <SMR>
97.50

> <TPSA>
51.22

> <Fsp3Carbons>
0.40

> <Sp3Carbons>
8

> <MolecularComplexity>
63

$$$$
Tipredane
  NPC     12051113412D          

 30 33  0  0  0  0            999 V2000
   -0.5966   -0.1827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1142   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3189   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5966    0.6337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6051   -0.7536    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279   -0.1827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1142   -1.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189   -1.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268   -0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189    0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142    1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189    1.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279    0.6337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6072   -0.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966   -1.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268   -1.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072    0.8936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8194    1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491   -1.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322    1.3075    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703    1.6472    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4628   -1.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460    0.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0440    2.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7510    1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142    0.2284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966    1.4587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118   -1.0034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  4 12  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  1  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  6  0  0  0
 18 23  1  1  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
  8 15  1  0  0  0  0
 11 13  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
  2 28  1  1  0  0  0
  4 29  1  6  0  0  0
  6 30  1  6  0  0  0
M  END
>  <Name>
Tipredane

> <MolecularFormula>
C22H31FO2S2

> <MolecularWeight>
410.61

> <ExactMass>
410.1749

> <HeavyAtoms>
27

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
392.47

> <RotatableBonds>
3

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
2

> <SLogP>
6.31

> <SMR>
114.76

> <TPSA>
37.30

> <Fsp3Carbons>
0.77

> <Sp3Carbons>
17

> <MolecularComplexity>
51

$$$$
Tagorizine
  NPC     12051113412D          

 35 38  0  0  0  0            999 V2000
   10.4055   -4.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4044   -5.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1193   -5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8359   -5.1866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8331   -4.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1175   -3.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -5.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -6.4017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838   -6.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960   -6.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960   -5.5765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838   -5.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547   -6.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -6.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505   -7.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054   -5.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4181   -5.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1308   -5.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8435   -5.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5562   -5.1764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2689   -5.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9816   -5.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6943   -5.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5450   -3.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1395   -5.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235   -5.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933   -5.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895   -6.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271   -6.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314   -8.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -8.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400   -9.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592   -8.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602   -8.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2671   -6.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
 17 18  1  0  0  0  0
  2  3  1  0  0  0  0
 18 19  1  0  0  0  0
  5  6  2  0  0  0  0
 19 20  1  0  0  0  0
  7 12  1  0  0  0  0
 20 21  1  0  0  0  0
  8  9  1  0  0  0  0
 21 22  1  0  0  0  0
  9 10  1  0  0  0  0
 22 23  2  0  0  0  0
 23  2  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 24  1  0  0  0  0
  6  1  1  0  0  0  0
 14 25  2  0  0  0  0
  8 13  1  0  0  0  0
 25 26  1  0  0  0  0
  7  8  1  0  0  0  0
 26 27  2  0  0  0  0
 13 14  1  0  0  0  0
 27 28  1  0  0  0  0
  1  2  2  0  0  0  0
 28 29  2  0  0  0  0
 29 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 30  2  0  0  0  0
  3  4  2  0  0  0  0
 30 31  1  0  0  0  0
 11 16  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 16 17  1  0  0  0  0
 33 34  2  0  0  0  0
 34 15  1  0  0  0  0
 21 35  2  0  0  0  0
M  END
>  <Name>
Tagorizine

> <MolecularFormula>
C30H36N4O

> <MolecularWeight>
468.63

> <ExactMass>
468.2889

> <HeavyAtoms>
35

> <Rings>
4

> <AromaticRings>
3

> <MolecularVolume>
469.17

> <RotatableBonds>
10

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
5

> <SLogP>
6.42

> <SMR>
145.93

> <TPSA>
48.47

> <Fsp3Carbons>
0.33

> <Sp3Carbons>
10

> <MolecularComplexity>
56

$$$$
Mycophenolate
  NPC     12051113412D          

 31 33  0  0  0  0            999 V2000
   -6.2557    0.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2557   -0.6057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5413   -1.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8268   -0.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8268    0.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5413    0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1123    0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3978    0.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834    0.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689    0.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2544    0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689   -0.6057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400    0.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745    0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890    0.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745    1.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6035    0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179    0.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -0.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0324   -1.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0324    0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469    0.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469   -0.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315   -0.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0164   -0.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315    0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0324    1.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6035   -1.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0324   -1.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7864    1.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6035   -1.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 14 16  1  0  0  0  0
  7  8  1  0  0  0  0
 15 17  1  0  0  0  0
  1  6  1  0  0  0  0
 17 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  2  0  0  0  0
  2  3  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  2  0  0  0  0
  9 10  1  0  0  0  0
 22 21  2  0  0  0  0
 21 18  1  0  0  0  0
 22 23  1  0  0  0  0
  3  4  1  0  0  0  0
 10 11  1  0  0  0  0
  4  5  1  0  0  0  0
 10 12  2  0  0  0  0
  5  6  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 23 24  1  0  0  0  0
 11 13  1  0  0  0  0
 21 27  1  0  0  0  0
 19 28  1  0  0  0  0
 13 14  1  0  0  0  0
 20 29  1  0  0  0  0
  5  7  1  0  0  0  0
 26 30  2  0  0  0  0
 14 15  2  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Name>
Mycophenolate

> <MolecularFormula>
C23H31NO7

> <MolecularWeight>
433.49

> <ExactMass>
433.2101

> <HeavyAtoms>
31

> <Rings>
3

> <AromaticRings>
1

> <MolecularVolume>
415.17

> <RotatableBonds>
10

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
8

> <SLogP>
4.23

> <SMR>
116.37

> <TPSA>
98.67

> <Fsp3Carbons>
0.57

> <Sp3Carbons>
13

> <MolecularComplexity>
65

$$$$
Zuclopenthixol
  NPC     12051113412D          

 30 33  0  0  0  0            999 V2000
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  0  0  0  0
  7 30  1  0  0  0  0
M  END
>  <Name>
Zuclopenthixol

> <MolecularFormula>
C24H27ClN2O2S

> <MolecularWeight>
443.00

> <ExactMass>
442.1482

> <HeavyAtoms>
30

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
404.70

> <RotatableBonds>
7

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
4

> <SLogP>
6.80

> <SMR>
126.66

> <TPSA>
32.78

> <Fsp3Carbons>
0.38

> <Sp3Carbons>
9

> <MolecularComplexity>
60

$$$$
Sulprostone
  NPC     12051113412D          

 33 34  0  0  0  0            999 V2000
    4.2504   -3.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0771   -3.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344   -2.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6637   -1.9791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9974   -2.4668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0458   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7598   -2.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5824   -2.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2964   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0103   -2.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7243   -2.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4383   -2.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1523   -2.0417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8662   -2.4509    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.5802   -2.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4401   -3.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4529   -3.1648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4424   -3.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457   -0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457    0.0752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2317    0.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609    0.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164    0.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998    0.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    1.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857    1.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695    1.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734    0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898    0.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110   -2.2117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5623   -3.9220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457    0.9002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 16  2  0  0  0  0
  7  8  2  0  0  0  0
 14 17  2  0  0  0  0
  3  4  1  0  0  0  0
 14 18  2  0  0  0  0
  8  9  1  0  0  0  0
  4 19  1  6  0  0  0
  4  5  1  0  0  0  0
 19 20  2  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
  5  1  1  0  0  0  0
 21 22  1  0  0  0  0
 10 11  1  0  0  0  0
 21 23  1  6  0  0  0
  1  2  1  0  0  0  0
 22 24  1  0  0  0  0
 11 12  1  0  0  0  0
 24 25  1  0  0  0  0
  3  6  1  0  0  0  0
 25 26  2  0  0  0  0
 12 13  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 13 14  1  0  0  0  0
 28 29  1  0  0  0  0
  6  7  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 14 15  1  0  0  0  0
  5 31  1  6  0  0  0
  2  3  1  0  0  0  0
  2 32  2  0  0  0  0
 21 33  1  1  0  0  0
M  END
>  <Name>
Sulprostone

> <MolecularFormula>
C23H31NO7S

> <MolecularWeight>
465.56

> <ExactMass>
465.1821

> <HeavyAtoms>
32

> <Rings>
2

> <AromaticRings>
1

> <MolecularVolume>
443.40

> <RotatableBonds>
11

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
8

> <SLogP>
3.68

> <SMR>
121.85

> <TPSA>
130.00

> <Fsp3Carbons>
0.48

> <Sp3Carbons>
11

> <MolecularComplexity>
70

$$$$
Alclometasone
  NPC     12051113412D          

 31 34  0  0  0  0            999 V2000
   -3.0938    1.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082    0.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082   -0.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938   -0.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -0.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648   -0.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504    2.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487    0.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793    0.6313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3793    1.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648    1.8688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2359    1.8688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2359    2.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761    2.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8009    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336    1.4563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8586    1.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487    2.1237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2359    1.0438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9504   -0.1938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5227   -0.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793    2.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786    3.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    3.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737    2.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359    0.2188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670   -0.7771    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504    0.6313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9504    1.4563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648    1.0438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6648    0.2188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
 30  9  1  0  0  0  0
  9  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 20  1  0  0  0  0
 20 28  1  0  0  0  0
 28 19  1  0  0  0  0
 30 28  1  0  0  0  0
 11 30  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
 18 12  1  0  0  0  0
 12 19  1  0  0  0  0
 19  8  1  0  0  0  0
 18 16  1  0  0  0  0
  8 16  1  0  0  0  0
  3 21  2  0  0  0  0
  9 10  1  1  0  0  0
 11 22  1  1  0  0  0
 12 13  1  1  0  0  0
 18 14  1  1  0  0  0
 14 23  2  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  6  0  0  0
 18 25  1  6  0  0  0
 19 26  1  6  0  0  0
 20 27  1  6  0  0  0
 28 29  1  1  0  0  0
 30 31  1  6  0  0  0
M  END
>  <Name>
Alclometasone

> <MolecularFormula>
C22H29ClO5

> <MolecularWeight>
408.92

> <ExactMass>
408.1704

> <HeavyAtoms>
28

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
388.32

> <RotatableBonds>
2

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
5

> <SLogP>
3.16

> <SMR>
106.65

> <TPSA>
94.83

> <Fsp3Carbons>
0.73

> <Sp3Carbons>
16

> <MolecularComplexity>
50

$$$$
Cyprenorphine
  NPC     12051113412D          

 32 38  0  0  0  0            999 V2000
   -0.5972   -0.2245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2364    0.5171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3103   -1.0910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4211   -0.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068    0.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6796    1.2132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9000    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6388    0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568   -1.1498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0915   -1.6081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934   -0.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758    0.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234    1.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852    1.7275    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5007    1.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   -0.4018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3626   -0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507   -1.9803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6372   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    0.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592    2.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395   -0.3950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5706   -2.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890   -0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -1.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376    2.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247   -1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634   -0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668    0.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707    1.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    2.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0968   -1.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  1  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  2  0  0  0  0
 14 21  1  0  0  0  0
 16 22  1  6  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  6  0  0  0
 10 11  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 20 24  1  0  0  0  0
 30 31  1  0  0  0  0
  3 32  1  1  0  0  0
M  END
>  <Name>
Cyprenorphine

> <MolecularFormula>
C26H33NO4

> <MolecularWeight>
423.54

> <ExactMass>
423.2410

> <HeavyAtoms>
31

> <Rings>
8

> <AromaticRings>
1

> <MolecularVolume>
392.74

> <RotatableBonds>
4

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
5

> <SLogP>
4.88

> <SMR>
119.35

> <TPSA>
64.23

> <Fsp3Carbons>
0.69

> <Sp3Carbons>
18

> <MolecularComplexity>
64

$$$$
Ornoprostil
  NPC     12051113412D          

 33 33  0  0  0  0            999 V2000
    3.6249   -2.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300   -2.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1433   -2.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8566   -2.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5699   -2.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832   -2.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9965   -2.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7098   -2.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4231   -2.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300   -1.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9965   -3.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634   -5.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2578   -5.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9886   -5.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6790   -5.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4098   -5.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1003   -5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8310   -5.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5215   -5.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363   -6.4508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6576   -6.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375   -5.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927   -4.8082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3856   -4.5767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4123   -3.7511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6326   -3.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301   -4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130   -5.5853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999   -2.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092   -3.5376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677   -4.8082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2578   -4.7963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6790   -4.8337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8  9  1  0  0  0  0
 17 18  1  0  0  0  0
  4  5  1  0  0  0  0
 18 19  1  0  0  0  0
 12 22  2  0  0  0  0
  2 10  2  0  0  0  0
 13 20  1  6  0  0  0
  2  3  1  0  0  0  0
 15 21  1  6  0  0  0
  7 11  2  0  0  0  0
 23 24  1  0  0  0  0
  5  6  1  0  0  0  0
  1  2  1  0  0  0  0
 12 13  1  0  0  0  0
  6  7  1  0  0  0  0
 13 14  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 25  1  1  6  0  0  0
 24 22  1  1  0  0  0
  3  4  1  0  0  0  0
 23 28  1  6  0  0  0
 14 15  1  0  0  0  0
 26 29  2  0  0  0  0
 25 30  1  1  0  0  0
 23 31  1  1  0  0  0
 13 32  1  1  0  0  0
 15 33  1  1  0  0  0
M  END
>  <Name>
Ornoprostil

> <MolecularFormula>
C23H38O6

> <MolecularWeight>
410.54

> <ExactMass>
410.2668

> <HeavyAtoms>
29

> <Rings>
1

> <AromaticRings>
0

> <MolecularVolume>
436.28

> <RotatableBonds>
15

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
6

> <SLogP>
3.95

> <SMR>
112.20

> <TPSA>
100.90

> <Fsp3Carbons>
0.78

> <Sp3Carbons>
18

> <MolecularComplexity>
41

$$$$
Niperotidine
  NPC     12051113412D          

 30 32  0  0  0  0            999 V2000
   -0.5737   -4.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468   -4.0913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823   -3.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317   -4.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522   -4.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647   -3.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7716   -4.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3302   -6.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9946   -7.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741   -7.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4612   -3.6630    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7193   -4.0239    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5195   -2.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042   -5.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 17 25  1  0  0  0  0
 14 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  8 30  1  0  0  0  0
  5 30  1  0  0  0  0
M  CHG  2  27   1  28  -1
M  END
>  <Name>
Niperotidine

> <MolecularFormula>
C20H26N4O5S

> <MolecularWeight>
434.51

> <ExactMass>
434.1624

> <HeavyAtoms>
30

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
383.66

> <RotatableBonds>
12

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
9

> <SLogP>
3.33

> <SMR>
115.73

> <TPSA>
106.18

> <Fsp3Carbons>
0.40

> <Sp3Carbons>
8

> <MolecularComplexity>
80

$$$$
Lopinavir
  NPC     12051113412D          

 46 49  0  0  0  0            999 V2000
    0.8785    2.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    2.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1160    2.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    3.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785    3.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660    2.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209    3.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209    4.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064    5.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919    4.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919    3.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    3.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    5.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9630    2.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485    2.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9630    1.4168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485    1.0043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2485    0.1793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4660   -0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660   -1.0582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1804   -1.4707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804   -2.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949   -2.7082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8949   -3.5332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660    1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9630   -0.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485   -1.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660   -2.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804   -3.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804   -4.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949   -5.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094   -3.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238   -3.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094   -4.7707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094   -2.2957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6094   -1.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238   -2.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -2.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985   -2.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -3.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610   -3.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485   -2.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610   -2.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0  0  0  0
 11 12  2  0  0  0  0
 23 24  1  0  0  0  0
 12  7  1  0  0  0  0
 24 25  1  0  0  0  0
  6  1  1  0  0  0  0
 26 25  1  6  0  0  0
 12 13  1  0  0  0  0
 26 27  1  0  0  0  0
  1  2  2  0  0  0  0
 20 28  1  1  0  0  0
 11 14  1  0  0  0  0
 21 29  1  6  0  0  0
  3  4  2  0  0  0  0
 23 30  1  1  0  0  0
 10 15  1  0  0  0  0
 25 31  2  0  0  0  0
 27 32  1  0  0  0  0
  7  8  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 27 35  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 37  1  0  0  0  0
 37 35  1  0  0  0  0
  8  9  1  0  0  0  0
 35 36  2  0  0  0  0
 17 18  2  0  0  0  0
  4  5  1  0  0  0  0
 26 38  1  0  0  0  0
 17 19  1  0  0  0  0
 38 39  1  0  0  0  0
  9 10  2  0  0  0  0
 38 40  1  6  0  0  0
  1 28  1  0  0  0  0
 19 20  1  0  0  0  0
  2  3  1  0  0  0  0
 41 42  2  0  0  0  0
 20 21  1  0  0  0  0
 42 43  1  0  0  0  0
 10 11  1  0  0  0  0
 43 44  2  0  0  0  0
 21 22  1  0  0  0  0
 44 45  1  0  0  0  0
  5  6  2  0  0  0  0
 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
 30 46  1  0  0  0  0
M  END
>  <Name>
Lopinavir

> <MolecularFormula>
C37H48N4O5

> <MolecularWeight>
628.80

> <ExactMass>
628.3625

> <HeavyAtoms>
46

> <Rings>
4

> <AromaticRings>
3

> <MolecularVolume>
622.79

> <RotatableBonds>
15

> <HydrogenBondDonors>
4

> <HydrogenBondAcceptors>
9

> <SLogP>
6.33

> <SMR>
183.05

> <TPSA>
120.00

> <Fsp3Carbons>
0.43

> <Sp3Carbons>
16

> <MolecularComplexity>
71

$$$$
Temurtide
  NPC     12051113412D          

 39 39  0  0  0  0            999 V2000
    4.1430   -3.5503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9651   -3.5889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7646   -2.8208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4670   -4.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4169   -2.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5886   -4.1214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086   -2.1259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7663   -2.8069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4713   -7.1945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0347   -2.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2546   -2.9018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4379   -4.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7475   -1.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1893   -7.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189   -7.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2254   -4.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4340   -5.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157   -0.8204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034   -7.1945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1854   -8.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6176   -7.6037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3317   -7.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6176   -8.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459   -7.5959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3279   -6.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3356   -8.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034   -8.8428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7639   -7.1867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4781   -7.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7601   -6.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1883   -7.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4703   -5.9398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0382   -5.9476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9025   -7.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9025   -8.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6167   -7.1790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0547   -6.6111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0342   -8.1871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321   -8.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  6  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
  7 10  1  0  0  0  0
  9 37  1  6  0  0  0
 21 38  1  1  0  0  0
 23 39  1  1  0  0  0
M  END
>  <Name>
Temurtide

> <MolecularFormula>
C20H34N4O12

> <MolecularWeight>
522.50

> <ExactMass>
522.2173

> <HeavyAtoms>
36

> <Rings>
1

> <AromaticRings>
0

> <MolecularVolume>
478.48

> <RotatableBonds>
13

> <HydrogenBondDonors>
9

> <HydrogenBondAcceptors>
16

> <SLogP>
-2.10

> <SMR>
122.62

> <TPSA>
269.14

> <Fsp3Carbons>
0.75

> <Sp3Carbons>
15

> <MolecularComplexity>
58

$$$$
Tirofiban
  NPC     12051113412D          

 30 31  0  0  1  0            999 V2000
    1.4528   -5.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528   -5.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383   -4.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383   -3.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238   -3.4238    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4363   -2.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887   -4.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907   -3.0112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907   -2.1863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4051   -1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051   -0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907   -0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907    0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051    1.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907    1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907    2.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238    3.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238    4.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    4.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528    4.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672    4.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672    5.2388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528    5.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    5.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196    0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196   -0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238   -1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383   -2.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238   -0.9488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 14 26  2  0  0  0  0
 26 27  1  0  0  0  0
 11 27  2  0  0  0  0
  9 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Name>
Tirofiban

> <MolecularFormula>
C22H36N2O5S

> <MolecularWeight>
440.60

> <ExactMass>
440.2345

> <HeavyAtoms>
30

> <Rings>
2

> <AromaticRings>
1

> <MolecularVolume>
427.44

> <RotatableBonds>
13

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
7

> <SLogP>
5.46

> <SMR>
120.86

> <TPSA>
104.73

> <Fsp3Carbons>
0.68

> <Sp3Carbons>
15

> <MolecularComplexity>
79

$$$$
Ridogrel
  NPC     12051113412D          

 26 27  0  0  0  0            999 V2000
   -0.6545    0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617   -0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545    1.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -0.0922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617   -0.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600    0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617    1.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615    1.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917    0.4656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600   -1.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760   -0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617    2.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615    2.3939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077   -0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760   -0.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600   -2.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    0.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034   -2.1523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600   -2.9780    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474   -2.1523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352   -0.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423    0.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2958   -0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2958   -0.9092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161    0.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 11 15  2  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <Name>
Ridogrel

> <MolecularFormula>
C18H17F3N2O3

> <MolecularWeight>
366.33

> <ExactMass>
366.1191

> <HeavyAtoms>
26

> <Rings>
2

> <AromaticRings>
2

> <MolecularVolume>
318.90

> <RotatableBonds>
9

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
5

> <SLogP>
4.41

> <SMR>
89.25

> <TPSA>
71.78

> <Fsp3Carbons>
0.28

> <Sp3Carbons>
5

> <MolecularComplexity>
56

$$$$
Cloprostenol
  NPC     12051113412D          

 29 30  0  0  0  0            999 V2000
    1.8044   -1.6021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5779   -1.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434   -0.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7450   -0.2658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2924   -0.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543    0.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830   -2.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536   -0.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9669   -0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911   -1.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0044   -1.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802   -0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    0.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852    1.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985    0.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8075    1.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208    0.7717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8046    2.0064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7177   -1.7144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4310   -1.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1443   -1.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8583   -1.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5724   -1.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2859   -1.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2837   -0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5621   -0.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8516   -0.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0023   -1.7047    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7195   -2.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  6  0  0  0
 14 15  1  0  0  0  0
  2  3  1  0  0  0  0
 15 16  1  0  0  0  0
  3  8  1  6  0  0  0
 16 17  1  0  0  0  0
  3  4  1  0  0  0  0
 16 18  2  0  0  0  0
  8  9  1  0  0  0  0
 11 19  1  0  0  0  0
  4  5  1  0  0  0  0
 19 20  1  0  0  0  0
  2 10  1  0  0  0  0
 20 21  1  0  0  0  0
  5  1  1  0  0  0  0
 21 22  1  0  0  0  0
 10 11  2  0  0  0  0
 22 23  2  0  0  0  0
  1  2  1  0  0  0  0
 23 24  1  0  0  0  0
  9 12  2  0  0  0  0
 24 25  2  0  0  0  0
  4  6  1  6  0  0  0
 25 26  1  0  0  0  0
 12 13  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
 13 14  1  0  0  0  0
 19 29  1  6  0  0  0
M  END
>  <Name>
Cloprostenol

> <MolecularFormula>
C22H29ClO6

> <MolecularWeight>
424.92

> <ExactMass>
424.1653

> <HeavyAtoms>
29

> <Rings>
2

> <AromaticRings>
1

> <MolecularVolume>
405.65

> <RotatableBonds>
11

> <HydrogenBondDonors>
4

> <HydrogenBondAcceptors>
6

> <SLogP>
4.34

> <SMR>
112.97

> <TPSA>
107.22

> <Fsp3Carbons>
0.50

> <Sp3Carbons>
11

> <MolecularComplexity>
44

$$$$
Fibracillin
  NPC     12051113412D          

 38 41  0  0  0  0            999 V2000
    4.1792   -3.1542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1792   -3.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6542   -4.4208    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417   -4.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250   -4.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130   -3.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172   -3.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393   -2.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483   -3.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083   -2.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125   -1.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125   -3.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125   -3.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -3.1625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417   -2.7458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7542   -3.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500   -3.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667   -2.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375   -1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625   -4.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -3.1542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0042   -3.9792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7888   -4.2341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2737   -3.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -2.3292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1208   -4.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9423   -5.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6333   -5.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0291   -3.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0337   -3.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7522   -1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7484   -0.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   -0.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166   -0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239   -1.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7888   -2.8992    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0
 18 19  2  0  0  0  0
  9  4  1  0  0  0  0
 18 20  1  0  0  0  0
  1 20  1  1  0  0  0
  2 24  1  0  0  0  0
 17 21  1  6  0  0  0
  7 10  1  0  0  0  0
  2 22  2  0  0  0  0
  4  5  2  0  0  0  0
 10 11  1  0  0  0  0
 23  1  1  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
 12 13  2  0  0  0  0
 23 27  1  6  0  0  0
 25 28  1  6  0  0  0
 11 14  1  0  0  0  0
 28 29  1  0  0  0  0
  6  7  2  0  0  0  0
 28 30  2  0  0  0  0
 11 15  1  0  0  0  0
 26 31  1  0  0  0  0
  1  2  1  0  0  0  0
 26 32  1  0  0  0  0
 12 16  1  0  0  0  0
 21 33  2  0  0  0  0
  7  8  1  0  0  0  0
 33 34  1  0  0  0  0
 16 17  1  0  0  0  0
 34 35  2  0  0  0  0
  3  4  1  0  0  0  0
 35 36  1  0  0  0  0
 17 18  1  0  0  0  0
 36 37  2  0  0  0  0
 37 21  1  0  0  0  0
 38 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 38 26  1  0  0  0  0
M  END
>  <Name>
Fibracillin

> <MolecularFormula>
C26H28ClN3O6S

> <MolecularWeight>
546.04

> <ExactMass>
545.1387

> <HeavyAtoms>
37

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
480.18

> <RotatableBonds>
8

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
9

> <SLogP>
4.42

> <SMR>
141.70

> <TPSA>
125.04

> <Fsp3Carbons>
0.38

> <Sp3Carbons>
10

> <MolecularComplexity>
70

$$$$
Cisapride
  NPC     12051113412D          

 32 34  0  0  1  0            999 V2000
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Name>
Cisapride

> <MolecularFormula>
C23H29ClFN3O4

> <MolecularWeight>
465.95

> <ExactMass>
465.1831

> <HeavyAtoms>
32

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
418.54

> <RotatableBonds>
9

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
7

> <SLogP>
5.07

> <SMR>
125.02

> <TPSA>
86.05

> <Fsp3Carbons>
0.43

> <Sp3Carbons>
10

> <MolecularComplexity>
74

$$$$
Mergocriptine
  NPC     12051113412D          

 47 53  0  0  0  0            999 V2000
    1.8364    1.0499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364    1.9255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0135    0.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620    0.6202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5620    2.3593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0135    2.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364    2.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432    1.5201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6040    0.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281    1.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457   -0.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281    1.8890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525    3.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689    1.5201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283    2.6512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9687    0.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457   -1.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687    2.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916    3.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566    1.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648    3.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    3.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404   -1.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0132   -1.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364   -0.1013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2863    1.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174   -0.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512   -0.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174   -1.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512   -1.2607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9025   -1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364   -1.6539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0283   -1.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9025   -2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5794   -1.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364   -2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174   -2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5794   -2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2604   -1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376   -3.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200   -3.6281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2604   -2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621   -4.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255   -0.1094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512    1.6175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337    0.2230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742   -2.2457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  8 14  1  6  0  0  0
  8 15  1  1  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 25 20  1  1  0  0  0
 20 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 37 40  2  0  0  0  0
 38 41  1  0  0  0  0
 38 42  2  0  0  0  0
 40 43  1  0  0  0  0
  6  8  1  0  0  0  0
 10 12  1  0  0  0  0
 18 19  1  0  0  0  0
 30 32  1  0  0  0  0
 36 37  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  1  0  0  0  0
  4 44  1  1  0  0  0
  5 45  1  1  0  0  0
 25 46  1  6  0  0  0
 32 47  1  1  0  0  0
M  END
>  <Name>
Mergocriptine

> <MolecularFormula>
C33H43N5O5

> <MolecularWeight>
589.73

> <ExactMass>
589.3264

> <HeavyAtoms>
43

> <Rings>
7

> <AromaticRings>
1

> <MolecularVolume>
559.87

> <RotatableBonds>
5

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
10

> <SLogP>
4.95

> <SMR>
165.27

> <TPSA>
116.52

> <Fsp3Carbons>
0.61

> <Sp3Carbons>
20

> <MolecularComplexity>
79

$$$$
Silicristin
  NPC     12051113412D          

 35 39  0  0  0  0            999 V2000
    3.8185    0.2076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8185   -0.6174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5329   -1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2474   -0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2474    0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5329    0.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9619    0.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6764    0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6764   -0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9619   -1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5329   -1.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3909    0.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9619   -1.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1040   -1.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904    1.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    1.0326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8904    0.3652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6750    0.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750    1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895    0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1040    0.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1040    1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895    1.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355   -0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875   -1.0325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196    1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8321    0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571    0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696    1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571    1.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8321    1.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696   -0.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946   -0.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946    1.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895    2.6827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  3 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
  2 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 19 23  2  0  0  0  0
 18 20  2  0  0  0  0
 24 25  1  0  0  0  0
 17 24  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 32 33  1  0  0  0  0
 28 32  1  0  0  0  0
 29 34  1  0  0  0  0
 16 26  1  6  0  0  0
 23 35  1  0  0  0  0
  1 21  1  1  0  0  0
M  END
>  <Name>
Silicristin

> <MolecularFormula>
C25H22O10

> <MolecularWeight>
482.44

> <ExactMass>
482.1213

> <HeavyAtoms>
35

> <Rings>
5

> <AromaticRings>
3

> <MolecularVolume>
408.06

> <RotatableBonds>
4

> <HydrogenBondDonors>
6

> <HydrogenBondAcceptors>
10

> <SLogP>
2.98

> <SMR>
120.44

> <TPSA>
170.28

> <Fsp3Carbons>
0.24

> <Sp3Carbons>
6

> <MolecularComplexity>
49

$$$$
Nicodicodine
  NPC     12051113412D          

 32 37  0  0  0  0            999 V2000
    5.4807   -0.5187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -1.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1955   -1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9130   -1.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9102   -0.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1937   -0.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -3.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199   -3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9359   -4.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531   -3.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -2.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427   -1.3544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9276   -1.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583   -1.7645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3544   -2.5867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0602   -2.9987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7748   -2.5934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7787   -1.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681   -1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278   -5.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258   -3.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369   -2.1697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637   -2.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369   -0.5256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796   -0.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458   -0.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411   -5.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4865   -3.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001   -2.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9179   -2.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666   -4.6290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0
  3  4  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 12  1  0  0  0  0
  9 21  1  0  0  0  0
 11  7  1  0  0  0  0
 10 22  1  0  0  0  0
 17 22  1  6  0  0  0
 11 12  2  0  0  0  0
 15 23  1  1  0  0  0
  2  3  1  0  0  0  0
 16 24  1  1  0  0  0
  5  6  2  0  0  0  0
 13 25  1  1  0  0  0
  6  1  1  0  0  0  0
 25 26  1  1  0  0  0
 26 24  1  1  0  0  0
  1  2  2  0  0  0  0
 25 27  1  0  0  0  0
 11 14  1  0  0  0  0
 21 28  1  0  0  0  0
 12 16  1  0  0  0  0
 18 29  1  6  0  0  0
 15 13  1  0  0  0  0
 29 30  1  0  0  0  0
 13 14  1  0  0  0  0
 30 31  2  0  0  0  0
 30  3  1  0  0  0  0
 10 32  1  1  0  0  0
M  END
>  <Name>
Nicodicodine

> <MolecularFormula>
C24H27N2O4

> <MolecularWeight>
407.48

> <ExactMass>
407.1971

> <HeavyAtoms>
30

> <Rings>
6

> <AromaticRings>
1

> <MolecularVolume>
378.70

> <RotatableBonds>
4

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
6

> <SLogP>
4.50

> <SMR>
112.41

> <TPSA>
62.96

> <Fsp3Carbons>
0.50

> <Sp3Carbons>
12

> <MolecularComplexity>
64

$$$$
Apadenoson
  NPC     12051113412D          

 35 38  0  0  0  0            999 V2000
    6.4230    0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1374   -0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1374    0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5663   -0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085   -0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116   -1.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3282   -0.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313   -0.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480   -0.0749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3605    0.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    1.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230    1.3540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7145    0.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230   -0.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145    2.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771    2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085    0.0104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4230   -1.2270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5663    0.0417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8519   -1.1958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4091    1.2478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230    2.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896    2.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5662   -2.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8987   -2.8407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1537   -3.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9787   -3.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2336   -2.8407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0182   -2.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1898   -1.7788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6313   -3.1378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4598   -3.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0729   -4.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6687   -4.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4636   -4.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1  3  2  0  0  0  0
 17  5  2  0  0  0  0
  5 18  1  0  0  0  0
 18  2  2  0  0  0  0
 20  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3 19  1  0  0  0  0
 20  4  1  0  0  0  0
 19  4  2  0  0  0  0
  1 21  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
 14  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  1  0  0  0
 15 23  1  0  0  0  0
 15 22  2  0  0  0  0
 23 16  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  1  0  0  0
 27 28  1  1  0  0  0
 24 28  1  0  0  0  0
 20 25  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 26 34  1  0  0  0  0
 27 35  1  0  0  0  0
M  END
>  <Name>
Apadenoson

> <MolecularFormula>
C23H30N6O6

> <MolecularWeight>
486.52

> <ExactMass>
486.2227

> <HeavyAtoms>
35

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
432.84

> <RotatableBonds>
6

> <HydrogenBondDonors>
4

> <HydrogenBondAcceptors>
12

> <SLogP>
1.03

> <SMR>
125.33

> <TPSA>
176.78

> <Fsp3Carbons>
0.61

> <Sp3Carbons>
14

> <MolecularComplexity>
81

$$$$
Nitracrine
  NPC     12051113412D          

 24 26  0  0  0  0            999 V2000
   -3.1664    1.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797    0.3778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007   -0.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719   -0.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509    0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432   -0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222    0.3318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856   -0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723   -0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487   -1.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620   -2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458   -2.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668   -2.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800   -1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011   -0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143   -0.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353    0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486    1.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409    1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199    1.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121    1.5576    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3089    1.1567    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4254    2.3825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066    0.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 20 24  1  0  0  0  0
  8 24  2  0  0  0  0
 16 24  1  0  0  0  0
M  CHG  2  21   1  22  -1
M  END
>  <Name>
Nitracrine

> <MolecularFormula>
C18H20N4O2

> <MolecularWeight>
324.38

> <ExactMass>
324.1586

> <HeavyAtoms>
24

> <Rings>
3

> <AromaticRings>
3

> <MolecularVolume>
290.64

> <RotatableBonds>
6

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
6

> <SLogP>
4.23

> <SMR>
98.54

> <TPSA>
71.30

> <Fsp3Carbons>
0.28

> <Sp3Carbons>
5

> <MolecularComplexity>
68

$$$$
Montirelin
  NPC     12051113412D          

 28 30  0  0  0  0            999 V2000
   -0.5399   -3.9268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808   -4.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491   -4.7122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8015   -3.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1279   -3.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458   -2.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6761   -2.6909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0084   -2.2047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668   -1.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917   -1.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -3.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3991   -3.9246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686   -3.9288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2970   -2.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013   -3.4408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839   -2.1979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1293   -2.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881   -1.3721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251   -0.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209   -0.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383   -1.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353   -2.1930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444   -2.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610   -2.1981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2640   -1.3731    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504   -0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390   -3.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737   -2.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 14  1  0  0  0  0
  1  2  1  0  0  0  0
 14 15  2  0  0  0  0
  3  4  1  0  0  0  0
 14 16  1  0  0  0  0
  4  5  2  0  0  0  0
 16 17  1  0  0  0  0
 17  5  1  0  0  0  0
  7  8  1  0  0  0  0
 16 18  1  1  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
  9 10  1  0  0  0  0
 19 20  2  0  0  0  0
 10  6  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5  1  1  0  0  0  0
  7 11  1  6  0  0  0
  6  7  1  0  0  0  0
 11 12  1  0  0  0  0
  2  3  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 13  2  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  6  0  0  0
M  END
>  <Name>
Montirelin

> <MolecularFormula>
C17H24N6O4S

> <MolecularWeight>
408.48

> <ExactMass>
408.1580

> <HeavyAtoms>
28

> <Rings>
3

> <AromaticRings>
1

> <MolecularVolume>
358.51

> <RotatableBonds>
6

> <HydrogenBondDonors>
4

> <HydrogenBondAcceptors>
10

> <SLogP>
0.09

> <SMR>
104.96

> <TPSA>
150.28

> <Fsp3Carbons>
0.59

> <Sp3Carbons>
10

> <MolecularComplexity>
65

$$$$
Metrifudil
  NPC     12051113412D          

 27 30  0  0  0  0            999 V2000
    1.9453   -3.9238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7707   -3.9238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0277   -3.1392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3580   -2.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926   -3.1392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2810    0.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5681    0.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510    0.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1386    0.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428    1.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653    2.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747    1.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8593   -0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1464   -0.6754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1506   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699   -1.9081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611   -3.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407   -1.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4373   -2.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811   -2.7288    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.9777   -1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2645   -1.4947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396   -2.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525   -3.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5258   -4.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1768   -4.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
 13 14  1  0  0  0  0
  2  3  1  0  0  0  0
 14 15  1  0  0  0  0
  7  8  2  0  0  0  0
 15 16  2  0  0  0  0
  3  4  1  0  0  0  0
 16 17  1  0  0  0  0
  8  9  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 19 15  1  0  0  0  0
 19 20  2  0  0  0  0
  4  5  1  0  0  0  0
  9 10  2  0  0  0  0
  5  1  1  0  0  0  0
 10 11  1  0  0  0  0
  1  2  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 20 21  1  0  0  0  0
  5 21  1  6  0  0  0
 11 12  2  0  0  0  0
  3 24  1  6  0  0  0
 12  7  1  0  0  0  0
 24 25  1  0  0  0  0
  1 26  1  1  0  0  0
  8 13  1  0  0  0  0
  2 27  1  1  0  0  0
M  END
>  <Name>
Metrifudil

> <MolecularFormula>
C18H21N5O4

> <MolecularWeight>
371.39

> <ExactMass>
371.1594

> <HeavyAtoms>
27

> <Rings>
4

> <AromaticRings>
3

> <MolecularVolume>
309.50

> <RotatableBonds>
5

> <HydrogenBondDonors>
4

> <HydrogenBondAcceptors>
9

> <SLogP>
1.50

> <SMR>
98.86

> <TPSA>
127.62

> <Fsp3Carbons>
0.39

> <Sp3Carbons>
7

> <MolecularComplexity>
76

$$$$
Flutropium 
  NPC     12051113412D          

 29 32  0  0  1  0            999 V2000
    0.8111    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3203   -0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076   -0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278   -0.6046    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393   -2.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643   -2.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775   -1.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761   -2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0612   -3.2015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879   -3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0129   -3.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247   -4.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0115   -4.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1865   -4.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747   -4.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910   -2.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918   -1.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067   -1.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9207   -1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9199   -2.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2050   -2.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
M  CHG  1   2   1
M  END
>  <Name>
Flutropium

> <MolecularFormula>
C24H29FNO3+

> <MolecularWeight>
398.49

> <ExactMass>
398.2131

> <HeavyAtoms>
29

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
378.80

> <RotatableBonds>
7

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
4

> <SLogP>
5.00

> <SMR>
111.35

> <TPSA>
46.53

> <Fsp3Carbons>
0.46

> <Sp3Carbons>
11

> <MolecularComplexity>
65

$$$$
Oxacillin
  NPC     12051113412D          

 29 32  0  0  0  0            999 V2000
    0.6648   -0.1598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6648    0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135    1.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2373    1.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867    0.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3121   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882   -0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0389    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882   -1.7190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1137   -0.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989   -1.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698   -1.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049   -2.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4347   -2.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   -0.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0814   -0.7432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290    0.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898   -0.1598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4898    0.6652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744    0.9201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7593    0.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744   -0.4148    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0814    1.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475    0.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475    0.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293    1.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    2.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3363    1.8763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898   -0.9848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0  0  0  0
 10  7  1  0  0  0  0
  6  7  1  0  0  0  0
 11 15  1  0  0  0  0
  1  2  1  0  0  0  0
 15 16  1  0  0  0  0
  1 16  1  6  0  0  0
  7  8  2  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  0  0  0  0
  8  3  1  0  0  0  0
  9 10  2  0  0  0  0
  3  4  2  0  0  0  0
  2 19  1  0  0  0  0
  4  5  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 18  1  1  0  0  0  0
  2 23  2  0  0  0  0
  5  6  2  0  0  0  0
 11 12  2  0  0  0  0
 21 24  1  0  0  0  0
 12 13  1  0  0  0  0
 21 25  1  0  0  0  0
 13  9  1  0  0  0  0
 20 26  1  1  0  0  0
 10 11  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 18 29  1  1  0  0  0
M  END
>  <Name>
Oxacillin

> <MolecularFormula>
C19H19N3O5S

> <MolecularWeight>
401.44

> <ExactMass>
401.1045

> <HeavyAtoms>
28

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
340.36

> <RotatableBonds>
4

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
8

> <SLogP>
3.04

> <SMR>
103.71

> <TPSA>
112.74

> <Fsp3Carbons>
0.37

> <Sp3Carbons>
7

> <MolecularComplexity>
74

$$$$
Betamethasone benzoate
  NPC     12051113412D          

 39 43  0  0  0  0            999 V2000
    0.6895    0.5541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0400    0.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160    0.1324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4160    0.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    1.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400   -0.6803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7542    0.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400    0.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160   -0.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471    0.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    1.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160    1.6747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542   -1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807    0.1324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7766    1.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286    2.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    2.5181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807   -0.6803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7542   -1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364    0.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4232    1.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937    0.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992   -1.3421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807   -2.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897    1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368   -0.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036    0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368   -2.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6632   -1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6632   -1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3374   -2.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286   -0.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708   -1.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407    0.9912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  6  0  0  0
 20 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 27 32  1  0  0  0  0
 29 33  2  0  0  0  0
 30 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
  6  9  1  0  0  0  0
 15 19  1  0  0  0  0
 26 29  1  0  0  0  0
 28 32  2  0  0  0  0
 34 35  1  0  0  0  0
  3 37  1  6  0  0  0
  6 38  1  6  0  0  0
 15 39  1  6  0  0  0
M  END
>  <Name>
Betamethasone benzoate

> <MolecularFormula>
C29H33FO6

> <MolecularWeight>
496.57

> <ExactMass>
496.2261

> <HeavyAtoms>
36

> <Rings>
5

> <AromaticRings>
1

> <MolecularVolume>
475.25

> <RotatableBonds>
5

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
6

> <SLogP>
4.90

> <SMR>
131.61

> <TPSA>
100.90

> <Fsp3Carbons>
0.55

> <Sp3Carbons>
16

> <MolecularComplexity>
52

$$$$
Dydrogesterone
  NPC     12051113412D          

 27 30  0  0  0  0            999 V2000
   -0.3510   -0.1329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3543   -0.5144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0663   -0.5519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3510    0.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697   -0.1056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3543   -1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663   -1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    0.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270    1.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697    0.7222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8703   -0.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2997   -1.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579   -1.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767   -0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362    0.9913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8993    1.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302    0.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4869   -1.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976    1.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024   -1.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    2.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    2.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373   -0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373    0.2930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709    1.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  1  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
  7 13  1  0  0  0  0
 10 11  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  1  0  0  0
  2 25  1  1  0  0  0
  5 26  1  6  0  0  0
 16 27  1  6  0  0  0
M  END
>  <Name>
Dydrogesterone

> <MolecularFormula>
C21H28O2

> <MolecularWeight>
312.45

> <ExactMass>
312.2089

> <HeavyAtoms>
23

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
329.44

> <RotatableBonds>
1

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
2

> <SLogP>
4.50

> <SMR>
90.79

> <TPSA>
34.14

> <Fsp3Carbons>
0.71

> <Sp3Carbons>
15

> <MolecularComplexity>
34

$$$$
Ketoconazole
  NPC     12051113412D          

 37 41  0  0  0  0            999 V2000
    1.1279   -1.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267   -2.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416   -3.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581   -2.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -1.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8398   -1.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2682   -1.5271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4132   -1.5336    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3333   -3.0300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5912   -3.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171   -3.8218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6771   -3.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -2.5514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730   -3.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0895   -3.9720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217   -3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565   -3.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0152   -4.7668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403   -4.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1879   -4.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990   -4.5830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438   -3.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6779   -4.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7138   -4.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4472   -5.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1414   -4.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0975   -4.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3638   -3.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8759   -5.2885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9160   -6.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6465   -6.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3417   -6.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3016   -5.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5662   -4.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0749   -6.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1139   -7.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7692   -5.9762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
  9 10  1  0  0  0  0
 11 20  1  1  0  0  0
  4  5  1  0  0  0  0
 11 21  1  6  0  0  0
  2  3  1  0  0  0  0
 20 22  1  0  0  0  0
  5  6  2  0  0  0  0
 22 23  1  0  0  0  0
  6  1  1  0  0  0  0
 23 24  2  0  0  0  0
 10 11  1  0  0  0  0
 24 25  1  0  0  0  0
 11 12  1  0  0  0  0
 25 26  2  0  0  0  0
 12 13  1  0  0  0  0
 26 27  1  0  0  0  0
 13  9  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
  1  2  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
  9 14  1  1  0  0  0
  5  7  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3  4  2  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  1  8  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
  4  9  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
>  <Name>
Ketoconazole

> <MolecularFormula>
C26H28Cl2N4O4

> <MolecularWeight>
531.43

> <ExactMass>
530.1488

> <HeavyAtoms>
36

> <Rings>
5

> <AromaticRings>
3

> <MolecularVolume>
449.68

> <RotatableBonds>
7

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
8

> <SLogP>
6.20

> <SMR>
141.05

> <TPSA>
73.20

> <Fsp3Carbons>
0.38

> <Sp3Carbons>
10

> <MolecularComplexity>
75

$$$$
Domitroban
  NPC     12051113412D          

 26 28  0  0  1  0            999 V2000
    0.3324   -5.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344   -5.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290   -4.4629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581   -4.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561   -4.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487   -3.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8467   -2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521   -2.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595   -2.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.3997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1135   -0.8486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8977   -1.1046    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417   -1.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820   -1.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538   -0.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2171    0.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660    1.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587    1.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6027    0.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 11 15  1  1  0  0  0
 14 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  END
>  <Name>
Domitroban

> <MolecularFormula>
C20H27NO4S

> <MolecularWeight>
377.50

> <ExactMass>
377.1661

> <HeavyAtoms>
26

> <Rings>
3

> <AromaticRings>
1

> <MolecularVolume>
358.05

> <RotatableBonds>
8

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
5

> <SLogP>
4.95

> <SMR>
100.67

> <TPSA>
83.47

> <Fsp3Carbons>
0.55

> <Sp3Carbons>
11

> <MolecularComplexity>
58

$$$$
Cortisone acetate
  NPC     12051113412D          

 32 35  0  0  0  0            999 V2000
    6.4119   -2.3984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4119   -3.2186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1947   -2.1448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6965   -1.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4119   -1.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6965   -3.6319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1947   -3.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6822   -2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1640   -1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0786   -2.1312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921   -2.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921   -3.2186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6965   -4.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7672   -0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4691   -0.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698   -1.9850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698   -3.6319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9921   -4.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4350   -1.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698   -4.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450   -3.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698   -2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0613   -0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450   -4.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8330   -3.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6950   -1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0347    0.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8330   -4.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148   -4.8791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4050   -4.0148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897   -2.8356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -4.0148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  1  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 28 29  2  0  0  0  0
  7  8  1  0  0  0  0
 11 12  1  0  0  0  0
 18 20  1  0  0  0  0
 25 28  1  0  0  0  0
  2 30  1  6  0  0  0
  6 31  1  1  0  0  0
 12 32  1  6  0  0  0
M  END
>  <Name>
Cortisone acetate

> <MolecularFormula>
C23H30O6

> <MolecularWeight>
402.48

> <ExactMass>
402.2042

> <HeavyAtoms>
29

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
396.56

> <RotatableBonds>
4

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
6

> <SLogP>
3.13

> <SMR>
104.69

> <TPSA>
97.74

> <Fsp3Carbons>
0.74

> <Sp3Carbons>
17

> <MolecularComplexity>
46

$$$$
Ciclacillin
  NPC     12051113412D          

 23 25  0  0  1  0            999 V2000
    2.5600    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    0.6773    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    0.9323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1477    0.9323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7310    0.3489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279    0.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414    1.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1113   -0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845    0.6549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355   -0.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074   -1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551   -1.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309   -1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590   -0.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    2.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    1.7573    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.4620    2.0122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7169    2.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649    3.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  5 19  1  6  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Name>
Ciclacillin

> <MolecularFormula>
C15H23N3O4S

> <MolecularWeight>
341.43

> <ExactMass>
341.1409

> <HeavyAtoms>
23

> <Rings>
3

> <AromaticRings>
0

> <MolecularVolume>
309.73

> <RotatableBonds>
3

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
7

> <SLogP>
1.71

> <SMR>
88.22

> <TPSA>
112.73

> <Fsp3Carbons>
0.80

> <Sp3Carbons>
12

> <MolecularComplexity>
62

$$$$
Meprednisone
  NPC     12051113412D          

 30 33  0  0  1  0            999 V2000
    2.1405    0.0650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6556   -0.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710   -0.3475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1565   -0.7600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1565   -1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580   -1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724   -1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869   -1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7014   -1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158   -1.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7014   -0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869   -0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724   -0.7600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2724    0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580   -0.3475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5580    0.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724    0.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710    0.4775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8122    1.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556    0.7325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1310    1.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875    1.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587    1.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9704    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655    0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710   -1.1725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565    0.0650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580   -1.1725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  1 27  1  1  0  0  0
  3 28  1  6  0  0  0
  4 29  1  1  0  0  0
 15 30  1  6  0  0  0
M  END
>  <Name>
Meprednisone

> <MolecularFormula>
C22H28O5

> <MolecularWeight>
372.45

> <ExactMass>
372.1937

> <HeavyAtoms>
27

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
370.47

> <RotatableBonds>
2

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
5

> <SLogP>
2.58

> <SMR>
99.60

> <TPSA>
91.67

> <Fsp3Carbons>
0.68

> <Sp3Carbons>
15

> <MolecularComplexity>
47

$$$$
Permethrin
  NPC     12051113412D          

 26 28  0  0  0  0            999 V2000
   -3.4305    0.1833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5279    0.1833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9826    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2131   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -0.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3445    1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2131   -1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145    0.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -0.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0029   -1.6324    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305   -1.6324    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0317    0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192    0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192    1.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154    0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243    1.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640    0.0599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154    1.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952   -0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952   -1.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1109    0.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0580   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8230   -0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7949   -1.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  6  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
  2  3  1  0  0  0  0
 18 20  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Name>
Permethrin

> <MolecularFormula>
C21H20Cl2O3

> <MolecularWeight>
391.29

> <ExactMass>
390.0789

> <HeavyAtoms>
26

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
348.65

> <RotatableBonds>
7

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
3

> <SLogP>
6.11

> <SMR>
103.30

> <TPSA>
35.53

> <Fsp3Carbons>
0.29

> <Sp3Carbons>
6

> <MolecularComplexity>
39

$$$$
Benazeprilat
  NPC     12051113412D          

 29 31  0  0  1  0            999 V2000
    2.9756    1.6597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708    2.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    3.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5824    1.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989    1.1733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439    0.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583    1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4728    0.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4728   -0.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583   -0.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439   -0.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989   -0.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945   -0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366    0.2465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5884    0.2465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009   -0.4680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8259   -0.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384   -1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634   -1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759   -1.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3009   -1.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7134   -1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3009   -0.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759   -0.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   -1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009   -1.8970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366   -1.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945    0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802    1.6348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 14 28  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Name>
Benazeprilat

> <MolecularFormula>
C22H24N2O5

> <MolecularWeight>
396.44

> <ExactMass>
396.1685

> <HeavyAtoms>
29

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
372.47

> <RotatableBonds>
8

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
7

> <SLogP>
2.95

> <SMR>
109.38

> <TPSA>
106.94

> <Fsp3Carbons>
0.32

> <Sp3Carbons>
7

> <MolecularComplexity>
60

$$$$
Tifencillin
  NPC     12051113412D          

 24 26  0  0  1  0            999 V2000
    3.2486    2.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    2.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    1.1699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4021    0.9149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    0.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063    1.4983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    0.0899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0063   -0.4934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031   -0.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0167    0.5170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3865   -0.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1834   -0.6497    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7668   -1.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021    0.0899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1867   -0.1650    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6716    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598    0.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4812   -0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1957   -1.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1957   -2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4812   -2.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7668   -2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 24 14  1  0  0  0  0
 20 14  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Name>
Tifencillin

> <MolecularFormula>
C16H18N2O4S2

> <MolecularWeight>
366.46

> <ExactMass>
366.0708

> <HeavyAtoms>
24

> <Rings>
3

> <AromaticRings>
1

> <MolecularVolume>
315.72

> <RotatableBonds>
5

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
6

> <SLogP>
2.84

> <SMR>
95.36

> <TPSA>
86.71

> <Fsp3Carbons>
0.44

> <Sp3Carbons>
7

> <MolecularComplexity>
64

$$$$
Cefotiam
  NPC     12051113412D          

 34 37  0  0  1  0            999 V2000
    0.4798    4.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644    4.4345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360    5.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775    3.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060    3.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191    2.5235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    2.6950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386    1.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.3675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    1.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    1.2905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039    0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894    0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250    0.0530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250   -0.7720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0894   -1.1845    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039   -0.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -0.7720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0334   -1.3553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8199   -2.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230   -2.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032   -2.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897   -3.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195   -3.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627   -4.6520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596   -4.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552   -5.6357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089   -4.1736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500    0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0334    0.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894    1.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039    1.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250    1.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 24 29  1  0  0  0  0
 19 30  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  2  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
>  <Name>
Cefotiam

> <MolecularFormula>
C18H23N9O4S3

> <MolecularWeight>
525.63

> <ExactMass>
525.1035

> <HeavyAtoms>
34

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
417.29

> <RotatableBonds>
10

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
13

> <SLogP>
0.77

> <SMR>
129.50

> <TPSA>
172.46

> <Fsp3Carbons>
0.50

> <Sp3Carbons>
9

> <MolecularComplexity>
88

$$$$
Saquinavir
  NPC     12051113412D          

 52 56  0  0  0  0            999 V2000
   -4.4749   -2.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4761   -1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7601   -1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7619   -2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0455   -2.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447   -1.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283   -1.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6122   -1.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6169   -2.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3339   -2.7011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056   -2.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9087   -3.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1920   -2.2993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5216   -2.7124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2352   -2.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487   -2.7166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5216   -3.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352   -3.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352   -4.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -3.5292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370   -1.4773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487   -1.0641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6623   -1.4730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3759   -1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895   -1.4689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487   -0.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641   -2.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902   -2.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124   -1.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7983   -1.0543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5130   -2.2911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8004   -2.6998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7980   -3.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065   -3.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2191   -3.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2232   -2.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2261   -1.8736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811   -3.1047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965   -0.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330    0.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372    0.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223    1.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940    0.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1909    0.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247   -0.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5112    0.1866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800    0.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094    1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3345    1.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5041    1.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821    1.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175   -1.8861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0  0  0  0
  8  9  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 10  2  0  0  0  0
 22 26  1  1  0  0  0
 10  5  1  0  0  0  0
 23 27  1  1  0  0  0
 25 28  1  0  0  0  0
  2  3  1  0  0  0  0
  9 11  1  0  0  0  0
  3  6  2  0  0  0  0
 25 30  1  0  0  0  0
 28 32  1  0  0  0  0
 31 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  5  4  2  0  0  0  0
 13 14  1  0  0  0  0
  4  1  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 14 15  1  0  0  0  0
 31 37  1  1  0  0  0
 32 38  1  1  0  0  0
 15 16  2  0  0  0  0
 30 39  1  6  0  0  0
 26 40  1  0  0  0  0
 14 17  1  0  0  0  0
 40 41  2  0  0  0  0
  5  6  1  0  0  0  0
 41 42  1  0  0  0  0
 17 18  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 18 19  2  0  0  0  0
 44 45  2  0  0  0  0
 45 40  1  0  0  0  0
  6  7  1  0  0  0  0
 39 46  1  0  0  0  0
 18 20  1  0  0  0  0
 39 47  2  0  0  0  0
 46 48  1  0  0  0  0
 15 21  1  0  0  0  0
 48 49  1  0  0  0  0
  7  8  2  0  0  0  0
 48 50  1  0  0  0  0
 21 22  1  0  0  0  0
 48 51  1  0  0  0  0
  1  2  2  0  0  0  0
 14 52  1  1  0  0  0
M  END
>  <Name>
Saquinavir

> <MolecularFormula>
C38H50N6O5

> <MolecularWeight>
670.84

> <ExactMass>
670.3843

> <HeavyAtoms>
49

> <Rings>
5

> <AromaticRings>
3

> <MolecularVolume>
649.73

> <RotatableBonds>
13

> <HydrogenBondDonors>
5

> <HydrogenBondAcceptors>
11

> <SLogP>
5.09

> <SMR>
191.75

> <TPSA>
166.75

> <Fsp3Carbons>
0.50

> <Sp3Carbons>
19

> <MolecularComplexity>
72

$$$$
Topiramate
  NPC     12051113412D          

 24 26  0  0  0  0            999 V2000
    0.2664    0.0344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4161    0.4895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9280    0.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1915   -0.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746   -0.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554    0.1632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1676    1.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568   -1.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949   -0.8337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273   -0.6719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9218    0.4864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    1.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405    2.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301   -0.9474    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325   -0.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4516   -0.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338   -1.0788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626   -1.7982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371   -0.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1192   -0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0174    0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273   -1.4969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161   -0.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  1  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
  7  8  1  0  0  0  0
  9 11  1  0  0  0  0
 16 17  1  0  0  0  0
 11 23  1  6  0  0  0
  2 24  1  1  0  0  0
M  END
>  <Name>
Topiramate

> <MolecularFormula>
C12H21NO8S

> <MolecularWeight>
339.36

> <ExactMass>
339.0988

> <HeavyAtoms>
22

> <Rings>
3

> <AromaticRings>
0

> <MolecularVolume>
278.91

> <RotatableBonds>
3

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
9

> <SLogP>
2.97

> <SMR>
75.70

> <TPSA>
125.89

> <Fsp3Carbons>
1.00

> <Sp3Carbons>
12

> <MolecularComplexity>
64

$$$$
Solifenacin
  NPC     12051113412D          

 28 32  0  0  0  0            999 V2000
    2.8330   -2.0987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2455   -2.8132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8330   -3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5955   -2.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705   -2.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580   -2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705   -1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5955   -1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0706   -2.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4831   -3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4831   -2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2455   -1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8330   -0.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2455    0.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0706    0.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4831   -0.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0706   -1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7154   -1.8505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0833   -2.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3081   -2.0987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1790   -1.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667   -0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8856   -0.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5721   -1.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7968   -0.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1648   -2.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 22 13  1  6  0  0  0
 22 28  1  1  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
M  END
>  <Name>
Solifenacin

> <MolecularFormula>
C23H26N2O2

> <MolecularWeight>
362.46

> <ExactMass>
362.1994

> <HeavyAtoms>
27

> <Rings>
6

> <AromaticRings>
2

> <MolecularVolume>
340.16

> <RotatableBonds>
4

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
4

> <SLogP>
5.29

> <SMR>
107.04

> <TPSA>
32.78

> <Fsp3Carbons>
0.43

> <Sp3Carbons>
10

> <MolecularComplexity>
54

$$$$
Thiamine disulfide
  NPC     12051113412D          

 38 39  0  0  0  0            999 V2000
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 27 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
>  <Name>
Thiamine disulfide

> <MolecularFormula>
C24H34N8O4S2

> <MolecularWeight>
562.71

> <ExactMass>
562.2144

> <HeavyAtoms>
38

> <Rings>
2

> <AromaticRings>
2

> <MolecularVolume>
511.02

> <RotatableBonds>
13

> <HydrogenBondDonors>
4

> <HydrogenBondAcceptors>
12

> <SLogP>
2.84

> <SMR>
150.54

> <TPSA>
184.68

> <Fsp3Carbons>
0.42

> <Sp3Carbons>
10

> <MolecularComplexity>
70

$$$$
Reserpine
  NPC     12051113412D          

 47 52  0  0  0  0            999 V2000
   -1.8741    0.6223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7062    0.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205    1.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5557   -0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379    1.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3466    0.2967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099    1.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309   -0.2533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8060    1.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095    2.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0703    0.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    0.2822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4522   -0.9551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3559    2.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8407    0.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233    0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809   -1.1794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1361   -1.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1774    1.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4232    1.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163   -0.5863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5535   -2.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007   -1.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -2.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2483    1.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658   -0.9370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413   -2.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4349   -2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8305    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035    0.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212   -0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1128    1.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892    0.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6214   -0.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6960    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0035   -0.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2425    0.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -1.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7922   -0.5935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781    1.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5317   -1.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -1.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397   -0.2822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946   -0.7597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088    1.2338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  1  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  6  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 18 22  1  0  0  0  0
 20 21  2  0  0  0  0
 37 38  1  0  0  0  0
  1 45  1  1  0  0  0
  9 46  1  6  0  0  0
 13 47  1  6  0  0  0
M  END
>  <Name>
Reserpine

> <MolecularFormula>
C33H40N2O9

> <MolecularWeight>
608.68

> <ExactMass>
608.2734

> <HeavyAtoms>
44

> <Rings>
6

> <AromaticRings>
2

> <MolecularVolume>
560.85

> <RotatableBonds>
10

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
11

> <SLogP>
5.43

> <SMR>
163.85

> <TPSA>
114.02

> <Fsp3Carbons>
0.52

> <Sp3Carbons>
17

> <MolecularComplexity>
66

$$$$
Methysergide
  NPC     12051113412D          

 27 30  0  0  0  0            999 V2000
   -1.1414   -1.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414   -0.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207   -1.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551   -1.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207   -0.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551   -0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966   -1.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4309   -2.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482   -2.5447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5688   -1.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -0.4828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4172    0.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5688   -0.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4308   -3.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068   -0.0793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034    1.1689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0172    0.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206   -0.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069    1.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0276    2.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    2.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413    1.9792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4585    2.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1654    1.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    0.7414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034   -0.8966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  2  0  0  0  0
 16 17  1  0  0  0  0
 11 27  1  1  0  0  0
M  END
>  <Name>
Methysergide

> <MolecularFormula>
C21H27N3O2

> <MolecularWeight>
353.46

> <ExactMass>
353.2103

> <HeavyAtoms>
26

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
335.36

> <RotatableBonds>
4

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
5

> <SLogP>
3.08

> <SMR>
105.82

> <TPSA>
57.50

> <Fsp3Carbons>
0.48

> <Sp3Carbons>
10

> <MolecularComplexity>
70

$$$$
Ethynerone
  NPC     12051113412D          

 25 28  0  0  0  0            999 V2000
    6.3525   -5.7898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3525   -6.6025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1584   -5.4557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6513   -5.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -5.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -7.0284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8728   -5.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1584   -4.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370   -5.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370   -6.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -7.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2127   -7.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370   -8.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2127   -7.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986   -6.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986   -8.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7711   -7.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7711   -7.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0536   -8.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5481   -4.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2251   -4.2522    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -6.2033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3525   -7.4275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371   -6.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6220   -6.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  6  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
  9 10  1  0  0  0  0
 13 14  1  0  0  0  0
 17 18  1  0  0  0  0
  7 20  3  0  0  0  0
 20 21  1  0  0  0  0
  6 22  1  1  0  0  0
  2 23  1  6  0  0  0
  3  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Name>
Ethynerone

> <MolecularFormula>
C20H23ClO2

> <MolecularWeight>
330.85

> <ExactMass>
330.1387

> <HeavyAtoms>
23

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
324.71

> <RotatableBonds>
0

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
2

> <SLogP>
4.41

> <SMR>
91.23

> <TPSA>
37.30

> <Fsp3Carbons>
0.65

> <Sp3Carbons>
13

> <MolecularComplexity>
44

$$$$
Cefazedone
  NPC     12051113412D          

 35 38  0  0  0  0            999 V2000
    4.0463    0.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325    1.5640    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395    1.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    1.0211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.4080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511    0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511   -0.4940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3251   -0.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1220   -0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7054   -0.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4918   -1.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116   -1.2336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355    0.5737    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5022   -0.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752   -2.1868    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147   -1.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7313   -0.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344   -1.0773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9449   -0.0669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5473   -1.3157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739    0.3310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -0.4940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1884   -0.9065    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029   -0.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029    0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884    0.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344    0.9144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884    1.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029    1.9810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739    1.9810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    0.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3318    0.3310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2750    2.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376   -1.2909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
 13 17  1  0  0  0  0
  4  5  1  0  0  0  0
 17 18  1  0  0  0  0
  8  9  2  0  0  0  0
 18 19  1  0  0  0  0
  5  1  2  0  0  0  0
 18 20  2  0  0  0  0
  7 19  1  6  0  0  0
  9 10  1  0  0  0  0
 23 21  1  1  0  0  0
 22 23  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  6  7  1  0  0  0  0
 11 12  2  0  0  0  0
  1  2  1  0  0  0  0
 12 13  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 13  8  1  0  0  0  0
  6 28  2  0  0  0  0
 27 29  1  0  0  0  0
  9 14  1  0  0  0  0
 29 30  1  0  0  0  0
  7 23  1  0  0  0  0
 29 31  2  0  0  0  0
 10 15  2  0  0  0  0
 26 32  1  0  0  0  0
 22  6  1  0  0  0  0
 32 33  1  0  0  0  0
 33  1  1  0  0  0  0
 11 16  1  0  0  0  0
  3 34  1  0  0  0  0
  7 35  1  1  0  0  0
M  END
>  <Name>
Cefazedone

> <MolecularFormula>
C18H15Cl2N5O5S3

> <MolecularWeight>
548.44

> <ExactMass>
546.9612

> <HeavyAtoms>
33

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
409.86

> <RotatableBonds>
7

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
10

> <SLogP>
3.89

> <SMR>
127.89

> <TPSA>
134.49

> <Fsp3Carbons>
0.33

> <Sp3Carbons>
6

> <MolecularComplexity>
80

$$$$
Menatetrenone
  NPC     12051113412D          

 33 34  0  0  0  0            999 V2000
   -5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Name>
Menatetrenone

> <MolecularFormula>
C31H40O2

> <MolecularWeight>
444.65

> <ExactMass>
444.3028

> <HeavyAtoms>
33

> <Rings>
2

> <AromaticRings>
1

> <MolecularVolume>
500.42

> <RotatableBonds>
11

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
2

> <SLogP>
8.92

> <SMR>
140.82

> <TPSA>
34.14

> <Fsp3Carbons>
0.42

> <Sp3Carbons>
13

> <MolecularComplexity>
33

$$$$
Eclanamine
  NPC     12051113412D          

 21 22  0  0  0  0            999 V2000
    5.3137   -4.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8394   -5.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4892   -6.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004   -4.8026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6014   -3.8921    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.9195   -3.0656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0974   -2.9757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9275   -2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6379   -1.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473   -3.5900    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.5459   -4.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373   -3.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4147   -3.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7025   -2.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5159   -2.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414   -3.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7537   -4.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9403   -4.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8547   -3.3429    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8035   -2.0709    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  7 11  1  6  0  0  0
  6  5  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
>  <Name>
Eclanamine

> <MolecularFormula>
C16H22Cl2N2O

> <MolecularWeight>
329.26

> <ExactMass>
328.1109

> <HeavyAtoms>
21

> <Rings>
2

> <AromaticRings>
1

> <MolecularVolume>
300.39

> <RotatableBonds>
4

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
3

> <SLogP>
4.79

> <SMR>
90.38

> <TPSA>
23.55

> <Fsp3Carbons>
0.56

> <Sp3Carbons>
9

> <MolecularComplexity>
52

$$$$
Delmadinone acetate
  NPC     12051113412D          

 31 34  0  0  0  0            999 V2000
    3.0682    0.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220    1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1974    2.1014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004    1.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250    0.8275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9099    0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250   -0.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403   -0.2524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0741   -0.6649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0741   -1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886   -1.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886   -2.7274    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031   -1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175   -1.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320   -1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465   -1.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320   -0.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175   -0.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031   -0.6649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5031    0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886   -0.2524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7886    0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741    0.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403    0.5726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5816    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366    1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281    2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569    2.0548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886   -1.0774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741    0.1601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265   -1.0729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 24  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  1  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 21 29  1  6  0  0  0
  9 30  1  1  0  0  0
  8 31  1  6  0  0  0
  5  4  1  6  0  0  0
M  END
>  <Name>
Delmadinone acetate

> <MolecularFormula>
C23H27ClO4

> <MolecularWeight>
402.91

> <ExactMass>
402.1598

> <HeavyAtoms>
28

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
391.55

> <RotatableBonds>
3

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
4

> <SLogP>
4.81

> <SMR>
107.01

> <TPSA>
60.44

> <Fsp3Carbons>
0.61

> <Sp3Carbons>
14

> <MolecularComplexity>
42

$$$$
Enprostil
  NPC     12051113412D          

 29 30  0  0  1  0            999 V2000
   -0.4226   -9.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2919   -9.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063   -9.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063  -10.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208   -9.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353   -9.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -9.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642   -9.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5787   -9.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2931   -9.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0076   -9.9870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7613   -9.6515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9328   -8.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7174   -8.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8890   -7.7826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2759   -7.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6736   -7.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8451   -6.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6297   -6.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8013   -5.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5859   -5.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1990   -5.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0275   -6.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2428   -7.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3133  -10.2646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1338  -10.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9008  -10.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0939  -10.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808  -11.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Name>
Enprostil

> <MolecularFormula>
C23H28O6

> <MolecularWeight>
400.46

> <ExactMass>
400.1886

> <HeavyAtoms>
29

> <Rings>
2

> <AromaticRings>
1

> <MolecularVolume>
402.46

> <RotatableBonds>
11

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
6

> <SLogP>
3.46

> <SMR>
109.73

> <TPSA>
93.06

> <Fsp3Carbons>
0.43

> <Sp3Carbons>
10

> <MolecularComplexity>
44

$$$$
Tosifen
  NPC     12051113412D          

 24 25  0  0  0  0            999 V2000
   -2.0965    0.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221   -0.2857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8984    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136    0.0962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0556   -0.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1548   -0.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4903    0.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756    1.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2803    1.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774    0.0962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   -1.1051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8460    2.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976   -0.3062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9974    0.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976    0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7176   -0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261    0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7176   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1551   -0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436   -1.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1551   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004   -1.1051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
  9 11  1  0  0  0  0
 22 23  2  0  0  0  0
 15 24  1  6  0  0  0
M  END
>  <Name>
Tosifen

> <MolecularFormula>
C17H20N2O3S

> <MolecularWeight>
332.42

> <ExactMass>
332.1195

> <HeavyAtoms>
23

> <Rings>
2

> <AromaticRings>
2

> <MolecularVolume>
304.54

> <RotatableBonds>
6

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
5

> <SLogP>
3.98

> <SMR>
90.20

> <TPSA>
75.27

> <Fsp3Carbons>
0.24

> <Sp3Carbons>
4

> <MolecularComplexity>
60

$$$$
Detajmium bitartrate
  NPC     12051113412D          

 33 38  0  0  1  0            999 V2000
   -1.1483    1.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467    0.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1081    0.2805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9568    0.1834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9299    0.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510    0.4193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3941    0.5609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9518    1.2006    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.9005    2.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    0.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3206    0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576    0.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480   -0.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015   -0.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645   -0.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177   -0.2567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0701   -1.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841   -1.1418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7136   -0.4411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5431   -0.9530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9393   -1.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0433   -0.3736    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
    0.3145   -0.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970    0.1180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8509   -0.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2088    0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0928    0.6956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9177    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117    2.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805    0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745    0.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2124   -0.5204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2548   -1.2397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  6  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  1  0  0  0
 16 20  1  0  0  0  0
 20 21  1  6  0  0  0
 18 22  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 22 32  1  0  0  0  0
  3 32  1  0  0  0  0
 32 33  1  6  0  0  0
M  CHG  1  22   1
M  END
>  <Name>
Detajmium bitartrate

> <MolecularFormula>
C27H42N3O3+

> <MolecularWeight>
456.64

> <ExactMass>
456.3226

> <HeavyAtoms>
33

> <Rings>
7

> <AromaticRings>
1

> <MolecularVolume>
439.57

> <RotatableBonds>
7

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
6

> <SLogP>
4.63

> <SMR>
133.85

> <TPSA>
67.17

> <Fsp3Carbons>
0.78

> <Sp3Carbons>
21

> <MolecularComplexity>
70

$$$$
Etynodiol
  NPC     12051113412D          

 26 29  0  0  0  0            999 V2000
    2.3362   -2.3156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3362   -1.4906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6217   -2.7281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1208   -2.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208   -1.2357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6217   -1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638   -0.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -2.3156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6217   -3.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057   -1.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8745   -0.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1032   -0.3107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -1.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927   -2.7281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9072   -3.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927   -3.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217   -2.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217   -3.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362   -2.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362   -3.5531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9507   -3.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343   -3.1010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956   -1.9692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293   -3.1679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448   -1.8357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6574   -0.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  6  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
  5 10  1  0  0  0  0
  8 13  1  0  0  0  0
 15 16  1  0  0  0  0
 19 20  1  0  0  0  0
  1 22  1  6  0  0  0
  3 23  1  1  0  0  0
  8 24  1  6  0  0  0
 14 25  1  1  0  0  0
 11 26  3  0  0  0  0
M  END
>  <Name>
Etynodiol

> <MolecularFormula>
C20H28O2

> <MolecularWeight>
300.44

> <ExactMass>
300.2089

> <HeavyAtoms>
22

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
314.78

> <RotatableBonds>
0

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
2

> <SLogP>
3.86

> <SMR>
87.90

> <TPSA>
40.46

> <Fsp3Carbons>
0.80

> <Sp3Carbons>
16

> <MolecularComplexity>
40

$$$$
Fursultiamine
  NPC     12051113412D          

 26 27  0  0  0  0            999 V2000
   -2.3514   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343   -0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0651   -0.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3514    0.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240   -0.2241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7824   -0.2309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0651   -1.4688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685    1.0102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   -0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275    0.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789    0.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5033   -0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034   -1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172    1.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4961    1.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205   -0.6240    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    0.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   -0.2068    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514   -0.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274    0.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583   -0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6134    0.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236   -0.6827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    0.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6926   -0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
  8 11  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Name>
Fursultiamine

> <MolecularFormula>
C17H26N4O3S2

> <MolecularWeight>
398.54

> <ExactMass>
398.1446

> <HeavyAtoms>
26

> <Rings>
2

> <AromaticRings>
1

> <MolecularVolume>
361.23

> <RotatableBonds>
9

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
7

> <SLogP>
3.64

> <SMR>
108.20

> <TPSA>
103.64

> <Fsp3Carbons>
0.59

> <Sp3Carbons>
10

> <MolecularComplexity>
74

$$$$
Pirarubicin
  NPC     12051113412D          

 45 50  0  0  1  0            999 V2000
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3848   -3.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670   -1.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242   -1.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064   -0.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  6  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 18 32  1  0  0  0  0
 13 33  1  1  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 11 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
  7 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
  4 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
  3 45  1  0  0  0  0
M  END
>  <Name>
Pirarubicin

> <MolecularFormula>
C32H37NO12

> <MolecularWeight>
627.64

> <ExactMass>
627.2316

> <HeavyAtoms>
45

> <Rings>
6

> <AromaticRings>
2

> <MolecularVolume>
558.92

> <RotatableBonds>
7

> <HydrogenBondDonors>
5

> <HydrogenBondAcceptors>
13

> <SLogP>
3.84

> <SMR>
158.26

> <TPSA>
208.44

> <Fsp3Carbons>
0.53

> <Sp3Carbons>
17

> <MolecularComplexity>
66

$$$$
Montelukast
  NPC     12051113412D          

 41 45  0  0  0  0            999 V2000
    3.7731   -1.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567   -1.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864   -0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7731   -2.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -1.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536   -3.2257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536   -4.0244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9061    0.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810    0.1685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -4.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8192   -4.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123   -4.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -5.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5308   -4.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263   -4.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918   -5.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810   -4.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4505   -4.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263   -5.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9336   -4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810   -5.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867   -4.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6247   -4.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9336   -3.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8977   -5.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9522   -4.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6247   -5.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724   -2.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8841   -3.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7884   -2.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6844   -4.4852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9522   -3.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3805   -4.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6586   -2.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3805   -3.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128   -4.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820   -2.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141   -4.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141   -3.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5564   -4.4339    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  6  1  6  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
  2  3  1  0  0  0  0
 17 20  2  0  0  0  0
 26 28  1  0  0  0  0
 35 36  2  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Name>
Montelukast

> <MolecularFormula>
C35H36ClNO3S

> <MolecularWeight>
586.18

> <ExactMass>
585.2104

> <HeavyAtoms>
41

> <Rings>
5

> <AromaticRings>
4

> <MolecularVolume>
545.43

> <RotatableBonds>
12

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
4

> <SLogP>
9.23

> <SMR>
171.74

> <TPSA>
70.42

> <Fsp3Carbons>
0.31

> <Sp3Carbons>
11

> <MolecularComplexity>
61

$$$$
Mitomycin
  NPC     12051113412D          

 26 29  0  0  0  0            999 V2000
    5.5050   -5.6128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0327   -6.2820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2949   -5.8621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9907   -4.9594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9749   -4.9488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401   -6.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5182   -6.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3054   -6.6783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0166   -6.2636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401   -5.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2505   -4.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9811   -4.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -6.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158   -4.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968   -3.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151   -6.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -7.2898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968   -5.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -4.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355   -2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092   -6.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803   -4.8412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7360   -2.6001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3766   -2.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5133   -7.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8780   -5.2734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  1  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 16 18  2  0  0  0  0
  8 25  1  6  0  0  0
  1  2  1  0  0  0  0
  3 26  1  6  0  0  0
M  END
>  <Name>
Mitomycin

> <MolecularFormula>
C15H18N4O5

> <MolecularWeight>
334.33

> <ExactMass>
334.1277

> <HeavyAtoms>
24

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
293.37

> <RotatableBonds>
4

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
9

> <SLogP>
-0.22

> <SMR>
82.63

> <TPSA>
146.89

> <Fsp3Carbons>
0.53

> <Sp3Carbons>
8

> <MolecularComplexity>
66

$$$$
Descinolone acetonide
  NPC     12051113412D          

 33 37  0  0  0  0            999 V2000
    1.2109    0.7517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4263    0.4845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6958    0.0843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7475    1.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263   -0.3282    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2852    0.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118    0.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5816    0.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203    2.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0114    1.9262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852   -0.7360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0089    0.4845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9373    1.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0017    0.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089   -0.3282    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2852   -1.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653    0.8832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327   -0.7360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0089   -1.0918    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089   -1.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327   -1.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565   -0.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205   -0.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565   -1.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771   -0.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771   -1.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476   -1.8462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877   -0.9385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243    1.3616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109   -0.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882    0.0890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  6  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  1  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  1  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
  9 10  1  0  0  0  0
 14 17  1  0  0  0  0
 22 23  1  0  0  0  0
 27 28  1  0  0  0  0
  6 30  1  6  0  0  0
 14 31  1  6  0  0  0
  6 32  1  0  0  0  0
  2  6  1  0  0  0  0
  1  2  1  0  0  0  0
 32  3  1  0  0  0  0
  1  3  1  0  0  0  0
 13 33  1  1  0  0  0
M  END
>  <Name>
Descinolone acetonide

> <MolecularFormula>
C24H31FO5

> <MolecularWeight>
418.50

> <ExactMass>
418.2156

> <HeavyAtoms>
30

> <Rings>
5

> <AromaticRings>
0

> <MolecularVolume>
401.42

> <RotatableBonds>
1

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
5

> <SLogP>
4.88

> <SMR>
109.75

> <TPSA>
76.97

> <Fsp3Carbons>
0.75

> <Sp3Carbons>
18

> <MolecularComplexity>
52

$$$$
Dromostanolone propionate
  NPC     12051113412D          

 29 32  0  0  0  0            999 V2000
    0.0968   -0.6950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6151   -0.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089   -0.2820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0968   -1.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3329   -0.6950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6151    0.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089    0.5326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5921   -0.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -1.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3329   -1.5209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0421   -0.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3329    0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0968    0.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921    0.7917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8914    1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791    0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421   -1.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626   -0.6950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8484    1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626   -1.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803   -0.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572    1.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803   -1.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    2.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098    1.1364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7196    2.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0968    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3329   -2.3459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224   -1.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  1  0  0  0
  8 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 14 19  1  1  0  0  0
 17 20  1  0  0  0  0
 18 21  1  6  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
 14 16  1  0  0  0  0
 18 20  1  0  0  0  0
  1 27  1  1  0  0  0
 10 28  1  6  0  0  0
  3 29  1  6  0  0  0
M  END
>  <Name>
Dromostanolone propionate

> <MolecularFormula>
C23H36O3

> <MolecularWeight>
360.53

> <ExactMass>
360.2664

> <HeavyAtoms>
26

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
378.11

> <RotatableBonds>
3

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
3

> <SLogP>
5.45

> <SMR>
101.96

> <TPSA>
43.37

> <Fsp3Carbons>
0.91

> <Sp3Carbons>
21

> <MolecularComplexity>
34

$$$$
Enalapril
  NPC     12051113412D          

 27 28  0  0  1  0            999 V2000
   -1.3879    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807    2.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6951    1.5556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121    1.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336    1.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024    0.3059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7239   -0.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311    0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526   -0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1670   -0.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8886   -1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813   -0.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598    0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048   -0.1190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    0.2809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4408    1.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335   -0.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192   -0.9688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552    0.2560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556    1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655    1.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1654    0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6028   -0.0926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7603   -0.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5403   -1.1710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  6  4  1  1  0  0  0
M  END
>  <Name>
Enalapril

> <MolecularFormula>
C20H28N2O5

> <MolecularWeight>
376.45

> <ExactMass>
376.1998

> <HeavyAtoms>
27

> <Rings>
2

> <AromaticRings>
1

> <MolecularVolume>
369.05

> <RotatableBonds>
10

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
7

> <SLogP>
3.03

> <SMR>
102.67

> <TPSA>
95.94

> <Fsp3Carbons>
0.55

> <Sp3Carbons>
11

> <MolecularComplexity>
57

$$$$
Ibacitabine
  NPC     12051113412D          

 17 18  0  0  0  0            999 V2000
    7.3071   -5.6612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3446   -3.8851    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    6.2912   -5.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9117   -6.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6389   -3.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0536   -3.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2685   -5.6612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6503   -6.4350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6389   -2.6579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9332   -3.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0502   -2.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651   -5.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707   -7.0963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3446   -2.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7958   -5.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412   -1.4374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7546   -2.2432    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  8 13  1  6  0  0  0
  9 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
  7  8  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
>  <Name>
Ibacitabine

> <MolecularFormula>
C9H12IN3O4

> <MolecularWeight>
353.11

> <ExactMass>
352.9872

> <HeavyAtoms>
17

> <Rings>
2

> <AromaticRings>
1

> <MolecularVolume>
214.16

> <RotatableBonds>
2

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
7

> <SLogP>
0.83

> <SMR>
68.87

> <TPSA>
112.67

> <Fsp3Carbons>
0.56

> <Sp3Carbons>
5

> <MolecularComplexity>
73

$$$$
Biapenem
  NPC     12051113412D          

 26 29  0  0  0  0            999 V2000
    0.3141   -0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709   -1.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.0912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9555   -0.1638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9555   -0.9888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805   -0.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805   -0.1638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8211    2.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567    1.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006    2.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    1.4439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436    1.0314    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3720    0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516    0.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    0.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391   -0.5763    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841   -2.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8910   -2.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680   -2.6414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5102    0.2211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5417    1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3639   -1.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    0.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1654    0.5659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084   -0.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316    0.6609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 13  1  0  0  0  0
  7  4  1  0  0  0  0
 14 16  1  0  0  0  0
 16  1  1  0  0  0  0
  8  9  1  0  0  0  0
  2 17  1  0  0  0  0
  2  5  1  0  0  0  0
 17 18  2  0  0  0  0
  4  5  1  0  0  0  0
 17 19  1  0  0  0  0
  1  2  2  0  0  0  0
  7 20  1  0  0  0  0
 11 10  1  0  0  0  0
 20 21  1  0  0  0  0
 10  8  2  0  0  0  0
  6 22  2  0  0  0  0
  9 12  2  0  0  0  0
  3 23  1  1  0  0  0
 11 12  1  0  0  0  0
  7 24  1  1  0  0  0
 20 25  1  6  0  0  0
  4  3  1  0  0  0  0
  4 26  1  6  0  0  0
M  CHG  2  12   1  19  -1
M  END
>  <Name>
Biapenem

> <MolecularFormula>
C15H18N4O4S

> <MolecularWeight>
350.39

> <ExactMass>
350.1049

> <HeavyAtoms>
24

> <Rings>
4

> <AromaticRings>
1

> <MolecularVolume>
292.19

> <RotatableBonds>
4

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
8

> <SLogP>
-0.40

> <SMR>
85.16

> <TPSA>
102.37

> <Fsp3Carbons>
0.60

> <Sp3Carbons>
9

> <MolecularComplexity>
68

$$$$
Orotirelin
  NPC     12051113412D          

 28 30  0  0  0  0            999 V2000
    2.1016   -3.2827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -3.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -4.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139   -4.5571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706   -3.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948   -2.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194   -2.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -1.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071   -1.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1424   -1.9526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5527   -1.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405   -1.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238   -1.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137   -1.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141   -0.7259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307   -0.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470   -0.7298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1366    0.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -1.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080   -2.7863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083   -1.5451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205   -1.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4327   -1.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.7164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988   -0.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824   -0.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110   -0.2249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164   -3.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7  8  1  0  0  0  0
 16 18  2  0  0  0  0
  8  9  1  0  0  0  0
 14 19  1  0  0  0  0
  9 10  1  0  0  0  0
 19 20  2  0  0  0  0
 10  6  1  0  0  0  0
 19 21  1  0  0  0  0
  5  1  1  0  0  0  0
 21 22  1  0  0  0  0
  6  7  1  0  0  0  0
 22 23  1  0  0  0  0
 23 10  1  0  0  0  0
 11 12  2  0  0  0  0
 23 24  2  0  0  0  0
 12 13  1  0  0  0  0
  9 25  1  6  0  0  0
  2  3  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  1  2  1  0  0  0  0
 22 28  1  6  0  0  0
 28  2  1  0  0  0  0
M  END
>  <Name>
Orotirelin

> <MolecularFormula>
C16H19N7O5

> <MolecularWeight>
389.37

> <ExactMass>
389.1448

> <HeavyAtoms>
28

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
326.31

> <RotatableBonds>
6

> <HydrogenBondDonors>
5

> <HydrogenBondAcceptors>
12

> <SLogP>
-0.21

> <SMR>
96.68

> <TPSA>
186.90

> <Fsp3Carbons>
0.38

> <Sp3Carbons>
6

> <MolecularComplexity>
65

$$$$
Rivaroxaban
  NPC     12051113412D          

 29 32  0  0  0  0            999 V2000
   -0.1917   -1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083   -2.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2019   -3.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -3.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395   -2.4992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315   -1.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645   -2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   -3.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0927   -3.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5107   -2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0985   -1.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756   -1.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3357   -2.5225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171   -3.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6030   -2.9384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6073   -2.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241   -1.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -3.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723   -1.0688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469   -1.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0233   -3.0953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6882   -3.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436   -3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1543   -3.6725    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7711   -3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4379   -2.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6162   -2.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5773   -3.2984    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5977   -4.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0  0  0  0
  1  2  1  0  0  0  0
  7  8  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
  1  6  1  0  0  0  0
 15 18  1  1  0  0  0
  8  9  1  0  0  0  0
 17 19  2  0  0  0  0
  2  3  1  0  0  0  0
  6 20  2  0  0  0  0
  9 10  2  0  0  0  0
 18 21  1  0  0  0  0
  3  4  1  0  0  0  0
 21 22  1  0  0  0  0
 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
  4  5  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  5  6  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  2  0  0  0  0
 10 13  1  0  0  0  0
 25 28  1  0  0  0  0
 13 14  1  0  0  0  0
 22 29  2  0  0  0  0
M  END
>  <Name>
Rivaroxaban

> <MolecularFormula>
C19H18ClN3O5S

> <MolecularWeight>
435.88

> <ExactMass>
435.0656

> <HeavyAtoms>
29

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
355.57

> <RotatableBonds>
5

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
8

> <SLogP>
4.23

> <SMR>
111.85

> <TPSA>
92.32

> <Fsp3Carbons>
0.32

> <Sp3Carbons>
6

> <MolecularComplexity>
71

$$$$
Azidocillin
  NPC     12051113412D          

 27 29  0  0  0  0            999 V2000
    0.6004   -5.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992   -6.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154   -7.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333   -6.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304   -5.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135   -5.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7106   -5.8175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7106   -6.6425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -6.8974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8857   -5.8175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8857   -6.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676   -5.4029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580   -5.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442   -5.4029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7399   -4.5779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -3.7487    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7314   -2.9237    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    6.7475   -7.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2229   -8.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5643   -7.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2958   -7.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591   -6.6596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7106   -4.9925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -5.5626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9801   -6.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7426   -6.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7609   -6.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  8  1  0  0  0  0
  7 10  1  0  0  0  0
 10 12  1  1  0  0  0
  1  2  2  0  0  0  0
 12 13  1  0  0  0  0
  3  4  2  0  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
 14 15  1  1  0  0  0
  4  5  1  0  0  0  0
 15 16  2  0  0  0  0
  2  3  1  0  0  0  0
 16 17  2  0  0  0  0
  9 18  1  6  0  0  0
 18 19  2  0  0  0  0
 10 11  1  0  0  0  0
 18 20  1  0  0  0  0
  5  6  2  0  0  0  0
 11 21  2  0  0  0  0
  6  1  1  0  0  0  0
 13 22  2  0  0  0  0
  7 23  1  6  0  0  0
  8  9  1  0  0  0  0
  7  8  1  0  0  0  0
 24  7  1  0  0  0  0
  9 25  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  CHG  2  16   1  17  -1
M  END
>  <Name>
Azidocillin

> <MolecularFormula>
C16H17N5O4S

> <MolecularWeight>
375.40

> <ExactMass>
375.1001

> <HeavyAtoms>
26

> <Rings>
3

> <AromaticRings>
1

> <MolecularVolume>
324.93

> <RotatableBonds>
5

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
9

> <SLogP>
2.82

> <SMR>
96.04

> <TPSA>
135.47

> <Fsp3Carbons>
0.44

> <Sp3Carbons>
7

> <MolecularComplexity>
66

$$$$
Mubritinib
  NPC     12051113412D          

 34 37  0  0  0  0            999 V2000
    9.2149   -2.8057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998   -2.1383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4845   -2.3932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4845   -3.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998   -3.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3899   -2.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9774   -2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1524   -2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7399   -1.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149   -1.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5024   -2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2649   -1.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -0.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5024   -0.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399   -1.3768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0274   -0.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329   -1.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329   -0.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7175    0.0051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024   -0.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7175   -1.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655    0.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882   -0.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557    0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9094    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768    0.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906    1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369    1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695    1.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1580    1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6429    1.1718    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8254    2.3242    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6731    2.5067    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 28 31  1  0  0  0  0
 24 25  1  0  0  0  0
 19 23  1  0  0  0  0
 17 21  1  0  0  0  0
 13 16  1  0  0  0  0
  9 10  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
>  <Name>
Mubritinib

> <MolecularFormula>
C25H23F3N4O2

> <MolecularWeight>
468.47

> <ExactMass>
468.1773

> <HeavyAtoms>
34

> <Rings>
4

> <AromaticRings>
4

> <MolecularVolume>
398.77

> <RotatableBonds>
11

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
6

> <SLogP>
6.06

> <SMR>
120.61

> <TPSA>
65.97

> <Fsp3Carbons>
0.24

> <Sp3Carbons>
6

> <MolecularComplexity>
62

$$$$
Oxazolam
  NPC     12051113412D          

 23 26  0  0  0  0            999 V2000
    0.5976   -0.0832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0141    0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115    0.1056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451   -1.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141    1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -1.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3766   -1.2186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6080    1.7515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307    1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433    0.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115    1.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789   -0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728   -1.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129   -2.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433    1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738    0.0008    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    2.2129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789   -1.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  1  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
  8 12  1  0  0  0  0
 13 16  1  0  0  0  0
 15 20  1  0  0  0  0
 18 23  2  0  0  0  0
M  END
>  <Name>
Oxazolam

> <MolecularFormula>
C18H17ClN2O2

> <MolecularWeight>
328.79

> <ExactMass>
328.0979

> <HeavyAtoms>
23

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
285.03

> <RotatableBonds>
1

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
4

> <SLogP>
4.07

> <SMR>
90.92

> <TPSA>
43.64

> <Fsp3Carbons>
0.28

> <Sp3Carbons>
5

> <MolecularComplexity>
67

$$$$
Cefpodoxime
  NPC     12051113412D          

 29 31  0  0  1  0            999 V2000
   15.0975  -11.3011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0975  -10.4761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7988  -10.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4588  -10.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4588  -11.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7988  -11.7136    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2725  -11.3011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2725  -10.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5300  -11.7136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8288  -11.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8288  -10.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5300  -10.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275  -11.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2013  -10.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3850  -11.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0975  -12.1261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7663  -11.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0650  -11.3424    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125  -10.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375  -10.5174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275  -12.5386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8175   -9.8574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9025  -10.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6450  -10.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7988   -9.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0563   -8.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000   -8.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8288  -12.9099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8288  -13.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  1  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 13 21  2  0  0  0  0
 19 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Name>
Cefpodoxime

> <MolecularFormula>
C15H17N5O6S2

> <MolecularWeight>
427.46

> <ExactMass>
427.0620

> <HeavyAtoms>
28

> <Rings>
3

> <AromaticRings>
1

> <MolecularVolume>
346.36

> <RotatableBonds>
7

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
11

> <SLogP>
0.60

> <SMR>
103.64

> <TPSA>
156.44

> <Fsp3Carbons>
0.40

> <Sp3Carbons>
6

> <MolecularComplexity>
80

$$$$
Oxiglutatione
  NPC     12051113412D          

 44 43  0  0  0  0            999 V2000
    4.7749   -1.2607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9328   -1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6680   -0.9214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967   -1.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2314   -1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658   -1.3182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577   -1.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -0.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9309   -2.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3080   -0.8727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2580   -2.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525   -1.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4312   -2.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -1.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5749   -1.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3070   -2.8429    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8081   -0.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4081   -0.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9741   -0.3185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -2.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6691   -0.2770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4664   -1.7745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6464   -5.1494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4102   -5.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771   -5.5853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628   -5.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266   -5.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8880   -5.1716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9982   -5.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4102   -6.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574   -4.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370   -5.5417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2266   -4.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6924   -5.4567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0936   -4.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4385   -5.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855   -5.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2946   -3.5904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378   -5.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413   -5.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519   -6.0723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9982   -4.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547   -6.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072   -4.4445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4 10  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7 14  1  0  0  0  0
  8  2  2  0  0  0  0
  9  4  2  0  0  0  0
 10 15  1  0  0  0  0
 11  5  2  0  0  0  0
 12  7  2  0  0  0  0
 13 16  1  0  0  0  0
 14  6  1  0  0  0  0
 15 17  1  0  0  0  0
 17  5  1  0  0  0  0
 18  4  1  0  0  0  0
 10 19  1  6  0  0  0
 20  7  1  0  0  0  0
 10 21  1  1  0  0  0
  1 22  1  6  0  0  0
 23 35  1  1  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 32  1  0  0  0  0
 27 25  1  0  0  0  0
 28 24  1  0  0  0  0
 29 36  1  0  0  0  0
 30 24  2  0  0  0  0
 31 26  2  0  0  0  0
 32 37  1  0  0  0  0
 33 27  2  0  0  0  0
 34 29  2  0  0  0  0
 35 38  1  0  0  0  0
 36 28  1  0  0  0  0
 37 39  1  0  0  0  0
 39 27  1  0  0  0  0
 40 26  1  0  0  0  0
 32 41  1  6  0  0  0
 42 29  1  0  0  0  0
 32 43  1  1  0  0  0
 23 44  1  6  0  0  0
 16 38  1  0  0  0  0
M  END
>  <Name>
Oxiglutatione

> <MolecularFormula>
C20H32N6O12S2

> <MolecularWeight>
612.63

> <ExactMass>
612.1520

> <HeavyAtoms>
40

> <Rings>
0

> <AromaticRings>
0

> <MolecularVolume>
541.94

> <RotatableBonds>
21

> <HydrogenBondDonors>
10

> <HydrogenBondAcceptors>
18

> <SLogP>
-1.59

> <SMR>
143.77

> <TPSA>
317.64

> <Fsp3Carbons>
0.60

> <Sp3Carbons>
12

> <MolecularComplexity>
45

$$$$
