Fluprednidene
  NPC     12051113412D          

 30 33  0  0  0  0            999 V2000
    6.9176   -5.9788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4770   -6.7835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7567   -7.1857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9192   -6.8038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6933   -5.7303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1989   -7.2061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1919   -6.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584   -8.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4754   -5.9585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1956   -5.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7076   -7.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348   -6.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0381   -8.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3250   -4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006   -8.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145   -7.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162   -7.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4803   -8.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0169   -6.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4760   -7.7798    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0128   -3.9524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938   -8.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8569   -5.7421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8863   -5.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7853   -5.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226   -6.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2318   -5.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8594   -4.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1948   -6.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9143   -7.9641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9 10  1  0  0  0  0
 10  1  1  0  0  0  0
 11  4  1  0  0  0  0
 12  3  1  0  0  0  0
 13  8  2  0  0  0  0
  5 14  1  1  0  0  0
 15  6  1  0  0  0  0
 16 12  2  0  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19  7  2  0  0  0  0
  2 20  1  6  0  0  0
 21 14  2  0  0  0  0
 22 17  2  0  0  0  0
  5 23  1  6  0  0  0
  1 24  1  1  0  0  0
  9 25  1  1  0  0  0
  3 26  1  1  0  0  0
 27 14  1  0  0  0  0
 28 27  1  0  0  0  0
  7 11  1  0  0  0  0
  6  2  1  0  0  0  0
 18  8  1  0  0  0  0
 17 16  1  0  0  0  0
  6 29  1  1  0  0  0
  2  9  1  0  0  0  0
  4 30  1  6  0  0  0
M  END
>  <Name>
Fluprednidene

> <MolecularFormula>
C22H27FO5

> <MolecularWeight>
390.45

> <ExactMass>
390.1843

> <HeavyAtoms>
28

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
376.54

> <RotatableBonds>
2

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
5

> <SLogP>
2.96

> <SMR>
101.95

> <TPSA>
94.83

> <Fsp3Carbons>
0.64

> <Sp3Carbons>
14

> <MolecularComplexity>
53

$$$$
Mitiglinide
  NPC     12051113412D          

 23 25  0  0  1  0            999 V2000
    4.3729   -3.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -3.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -2.4327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9440   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -3.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150   -2.0202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614   -2.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093   -1.7426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6157   -1.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282   -1.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6157   -0.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093   -0.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218   -1.0282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4288   -1.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874   -2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8019   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5163   -2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5163   -3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8019   -3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874   -3.2577    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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  1  0  0  0
  8 16  1  0  0  0  0
  4 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
M  END
>  <Name>
Mitiglinide

> <MolecularFormula>
C19H25NO3

> <MolecularWeight>
315.41

> <ExactMass>
315.1834

> <HeavyAtoms>
23

> <Rings>
3

> <AromaticRings>
1

> <MolecularVolume>
313.45

> <RotatableBonds>
5

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
4

> <SLogP>
3.54

> <SMR>
88.90

> <TPSA>
57.61

> <Fsp3Carbons>
0.58

> <Sp3Carbons>
11

> <MolecularComplexity>
50

$$$$
Flurandrenolide
  NPC     12051113412D          

 36 40  0  0  0  0            999 V2000
    1.3794    0.6951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4645    0.3422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7323   -0.1512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1104    1.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803    1.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501   -0.3565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2124    0.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3493    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1381   -0.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390    0.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402    2.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268   -0.7779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9435    0.4213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5186    0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2593    1.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    2.1376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435   -0.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2124   -1.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989    1.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6494   -0.8175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9076   -2.0276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6494   -1.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698   -0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982    0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3757   -2.8271    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721   -1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7706   -2.1248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112   -0.9760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555   -1.1921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954    0.2665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832   -1.3398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873   -2.6975    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  1  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
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  1  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 27  1  6  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 15 19  1  0  0  0  0
 23 24  1  0  0  0  0
 29 30  1  0  0  0  0
  3 32  1  1  0  0  0
  6 33  1  6  0  0  0
 14 34  1  1  0  0  0
 19 35  1  6  0  0  0
 23 36  1  1  0  0  0
M  END
>  <Name>
Flurandrenolide

> <MolecularFormula>
C24H33FO6

> <MolecularWeight>
436.51

> <ExactMass>
436.2261

> <HeavyAtoms>
31

> <Rings>
5

> <AromaticRings>
0

> <MolecularVolume>
412.85

> <RotatableBonds>
2

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
6

> <SLogP>
4.22

> <SMR>
111.67

> <TPSA>
97.20

> <Fsp3Carbons>
0.83

> <Sp3Carbons>
20

> <MolecularComplexity>
56

$$$$
Tipifarnib
  NPC     12051113412D          

 34 38  0  0  0  0            999 V2000
    5.4994   -1.0507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9119   -1.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4994   -2.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744   -2.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619   -1.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4369   -1.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244   -1.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4369   -0.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619   -0.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744   -1.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369   -1.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9119   -0.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619   -3.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744   -3.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619   -4.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4369   -4.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244   -3.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4369   -3.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744   -5.3376    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1995   -1.0507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7870   -3.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6119   -3.1452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668   -2.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995   -1.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320   -2.3606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474   -2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995   -0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139    0.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139    1.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995    1.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849    1.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849    0.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995    2.2493    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3744   -1.0507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  2  0  0  0  0
  1 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
  4 13  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
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 24  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 30 33  1  0  0  0  0
 20 27  1  0  0  0  0
 20 34  1  6  0  0  0
  7 20  1  0  0  0  0
M  END
>  <Name>
Tipifarnib

> <MolecularFormula>
C27H22Cl2N4O

> <MolecularWeight>
489.40

> <ExactMass>
488.1171

> <HeavyAtoms>
34

> <Rings>
5

> <AromaticRings>
5

> <MolecularVolume>
408.25

> <RotatableBonds>
4

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
5

> <SLogP>
6.40

> <SMR>
138.47

> <TPSA>
65.84

> <Fsp3Carbons>
0.11

> <Sp3Carbons>
3

> <MolecularComplexity>
64

$$$$
Roxifiban
  NPC     12051113412D          

 34 35  0  0  0  0            999 V2000
    4.6972    1.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5371    0.3646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835    0.7002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1160    0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3647    2.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046    0.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9582    0.5139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1183    1.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7858    2.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5394    1.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2069    2.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9606    1.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624    0.5508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949    0.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7811   -0.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413    0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738   -0.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892   -1.1634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -0.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892    0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738   -0.0835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8208   -0.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333   -1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   -1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708   -0.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583    0.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333    0.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2958   -0.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7083   -1.2104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7083    0.2185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761    1.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    0.7415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835   -0.1248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 10  1  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 15 16  2  0  0  0  0
 15 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  1  0  0  0  0
 18 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
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 26 29  1  0  0  0  0
 20 23  1  0  0  0  0
 22 17  1  6  0  0  0
 14 15  1  0  0  0  0
  4 14  1  0  0  0  0
  6 32  1  0  0  0  0
 22 33  1  1  0  0  0
  3 34  1  6  0  0  0
M  END
>  <Name>
Roxifiban

> <MolecularFormula>
C21H29N5O6

> <MolecularWeight>
447.48

> <ExactMass>
447.2118

> <HeavyAtoms>
32

> <Rings>
2

> <AromaticRings>
1

> <MolecularVolume>
422.86

> <RotatableBonds>
14

> <HydrogenBondDonors>
4

> <HydrogenBondAcceptors>
11

> <SLogP>
2.18

> <SMR>
118.31

> <TPSA>
167.26

> <Fsp3Carbons>
0.48

> <Sp3Carbons>
10

> <MolecularComplexity>
78

$$$$
Salazosulfadimidine
  NPC     12051113412D          

 30 32  0  0  0  0            999 V2000
    0.9050   -5.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -4.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195   -4.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195   -3.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339   -2.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -2.8325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -3.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -2.8325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -2.0075    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489   -2.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3011   -2.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239    0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384   -0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239    1.2925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905    1.7050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905    2.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050    2.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050    3.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905    4.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905    5.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239    3.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239    2.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384    4.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529    3.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384    5.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -4.0700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 15  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 20 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  7 30  1  0  0  0  0
  2 30  2  0  0  0  0
M  END
>  <Name>
Salazosulfadimidine

> <MolecularFormula>
C19H17N5O5S

> <MolecularWeight>
427.43

> <ExactMass>
427.0950

> <HeavyAtoms>
30

> <Rings>
3

> <AromaticRings>
3

> <MolecularVolume>
355.90

> <RotatableBonds>
5

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
10

> <SLogP>
4.79

> <SMR>
108.04

> <TPSA>
154.20

> <Fsp3Carbons>
0.11

> <Sp3Carbons>
2

> <MolecularComplexity>
76

$$$$
Triamcinolone benetonide
  NPC     12051113412D          

 47 52  0  0  0  0            999 V2000
    7.6155   -4.1818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8309   -4.4368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1004   -4.8493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2906   -3.4688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6085   -3.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8309   -5.2564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1129   -4.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8309   -3.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8324   -4.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1195   -3.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8450   -2.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2985   -2.6967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1129   -5.6942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3563   -4.4368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7300   -3.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2743   -2.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8399   -2.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563   -5.2564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1129   -6.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7189   -3.8764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5963   -5.6942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3528   -6.0375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563   -6.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5963   -6.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8398   -5.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5963   -5.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8398   -6.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042   -5.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042   -6.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -6.8990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8239   -6.0935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1094   -4.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8327   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5015   -0.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1701   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8388   -0.8539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5075   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1762   -0.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1630   -0.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5015   -0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5075   -2.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8436   -1.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5119   -0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5131   -0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8405    0.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1751   -0.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6155   -5.5167    0.0000 C   0  0  0  0  0  0  0  0  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
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  1  0  0  0
 18 21  1  0  0  0  0
 18 22  1  6  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  1  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
  9 10  1  0  0  0  0
 14 18  1  0  0  0  0
 23 24  1  0  0  0  0
 28 29  1  0  0  0  0
  6 31  1  6  0  0  0
 13 32  1  1  0  0  0
 17 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  1  4  1  6  0  0  0
 35 36  1  0  0  0  0
  1  5  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
  2  7  1  0  0  0  0
 33 39  2  0  0  0  0
  2  8  1  1  0  0  0
 34 40  1  0  0  0  0
 37 41  2  0  0  0  0
  3  9  1  6  0  0  0
 38 42  1  0  0  0  0
  4 10  1  0  0  0  0
 42 43  2  0  0  0  0
  5 11  1  0  0  0  0
 43 44  1  0  0  0  0
  5 12  2  0  0  0  0
 44 45  2  0  0  0  0
  6 13  1  0  0  0  0
 45 46  1  0  0  0  0
 46 38  2  0  0  0  0
  1  2  1  0  0  0  0
  2  6  1  0  0  0  0
  6 47  1  0  0  0  0
 47  3  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
>  <Name>
Triamcinolone benetonide

> <MolecularFormula>
C35H42FNO8

> <MolecularWeight>
623.71

> <ExactMass>
623.2894

> <HeavyAtoms>
45

> <Rings>
6

> <AromaticRings>
1

> <MolecularVolume>
592.63

> <RotatableBonds>
8

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
9

> <SLogP>
6.04

> <SMR>
163.95

> <TPSA>
132.37

> <Fsp3Carbons>
0.60

> <Sp3Carbons>
21

> <MolecularComplexity>
70

$$$$
Cinoctramide
  NPC     12051113412D          

 24 25  0  0  0  0            999 V2000
    4.9630   -0.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553    0.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575    1.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1755    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    0.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9377    0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4355   -0.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175   -0.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2485   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1050   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1050    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2485   -1.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906    1.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1050    2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    1.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384   -0.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384   -1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
  9 18  2  0  0  0  0
 19 20  1  0  0  0  0
 16 19  1  0  0  0  0
 21 22  1  0  0  0  0
 15 21  1  0  0  0  0
 23 24  1  0  0  0  0
 14 23  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
>  <Name>
Cinoctramide

> <MolecularFormula>
C19H27NO4

> <MolecularWeight>
333.42

> <ExactMass>
333.1940

> <HeavyAtoms>
24

> <Rings>
2

> <AromaticRings>
1

> <MolecularVolume>
334.60

> <RotatableBonds>
5

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
5

> <SLogP>
4.09

> <SMR>
95.78

> <TPSA>
48.00

> <Fsp3Carbons>
0.53

> <Sp3Carbons>
10

> <MolecularComplexity>
52

$$$$
Granisetron
  NPC     12051113412D          

 23 26  0  0  1  0            999 V2000
   -2.4204   -4.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318   -3.6799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369   -3.4591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013   -2.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135   -2.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6643   -1.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249   -2.5470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127   -2.0914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6290   -1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820   -0.9250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6220   -0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -1.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444   -0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634   -0.5574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2248   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132   -0.1214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310    0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742   -2.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875   -2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4035   -2.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7062   -2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1929   -1.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769   -1.5788    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
  8  7  1  1  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  1  0  0  0
  8 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
M  END
>  <Name>
Granisetron

> <MolecularFormula>
C18H24N4O

> <MolecularWeight>
312.41

> <ExactMass>
312.1950

> <HeavyAtoms>
23

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
288.31

> <RotatableBonds>
2

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
5

> <SLogP>
3.18

> <SMR>
91.93

> <TPSA>
50.16

> <Fsp3Carbons>
0.56

> <Sp3Carbons>
10

> <MolecularComplexity>
67

$$$$
Pirazmonam
  NPC     12051113412D          

 46 49  0  0  0  0            999 V2000
   13.7378  -14.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3294  -15.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0462  -15.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5616  -14.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3294  -13.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9141  -15.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6126  -14.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8958  -15.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1861  -14.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4693  -15.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4693  -16.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7525  -14.7710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0399  -15.7646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2487  -14.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0428  -15.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8339  -15.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8332  -14.2468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3161  -16.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3161  -17.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6062  -15.7646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8965  -16.1801    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050  -16.8969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812  -15.4633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259  -16.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786  -16.8695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870  -17.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927  -17.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1797  -16.5883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544  -15.4516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0523  -16.7896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712  -17.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634  -18.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592  -17.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600  -16.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6545  -16.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320  -17.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241  -17.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2398  -17.9648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552  -15.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6835  -16.9382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7777  -12.6682    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6014  -12.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8529  -13.4519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1861  -13.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5193  -13.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0827  -12.0014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 18 19  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 31 32  2  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 31 33  1  0  0  0  0
 30 31  1  0  0  0  0
 25 30  1  0  0  0  0
 21 28  1  0  0  0  0
 20 21  1  0  0  0  0
 18 20  1  0  0  0  0
 13 18  1  0  0  0  0
 12 15  1  0  0  0  0
 10 12  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 41 45  1  0  0  0  0
 42 46  1  0  0  0  0
  9 44  1  0  0  0  0
  8  9  2  0  0  0  0
  7  8  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
>  <Name>
Pirazmonam

> <MolecularFormula>
C22H24N10O12S2

> <MolecularWeight>
684.62

> <ExactMass>
684.1017

> <HeavyAtoms>
46

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
538.74

> <RotatableBonds>
10

> <HydrogenBondDonors>
7

> <HydrogenBondAcceptors>
22

> <SLogP>
0.32

> <SMR>
154.54

> <TPSA>
316.19

> <Fsp3Carbons>
0.32

> <Sp3Carbons>
7

> <MolecularComplexity>
99

$$$$
Prednimustine
  NPC     12051113412D          

 44 48  0  0  1  0            999 V2000
   -2.4548    0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3960   -0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1105   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250   -0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5394   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250   -1.4437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1105   -1.8562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1105   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5394   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2539   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9684   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6829   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9684   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2539   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5394   -1.8562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5394   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3960   -1.4437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6114   -1.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6114   -0.3637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5997    0.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    1.0594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3144    0.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611    0.9101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9827    0.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3289    0.0867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2797    1.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768    2.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230    1.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7446    1.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2200    1.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    2.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0416    1.8109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5170    2.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3387    2.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8141    3.0848    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3878    1.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2094    0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5556    0.2386    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  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
  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
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 10  1  0  0  0  0
 16 17  1  1  0  0  0
  7 18  1  0  0  0  0
 18  2  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 32 37  2  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Name>
Prednimustine

> <MolecularFormula>
C35H45Cl2NO6

> <MolecularWeight>
646.64

> <ExactMass>
645.2624

> <HeavyAtoms>
44

> <Rings>
5

> <AromaticRings>
1

> <MolecularVolume>
614.40

> <RotatableBonds>
13

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
7

> <SLogP>
7.41

> <SMR>
175.43

> <TPSA>
104.14

> <Fsp3Carbons>
0.63

> <Sp3Carbons>
22

> <MolecularComplexity>
63

$$$$
Tecadenoson
  NPC     12051113412D          

 24 27  0  0  0  0            999 V2000
    2.0477   -4.2587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777   -4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301   -4.6270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8858   -5.4106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3999   -6.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7136   -5.4098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1956   -6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9647   -4.6249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2973   -4.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4866   -3.6898    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    6.1821   -3.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762   -2.4469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6330   -1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367   -0.9847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8160   -1.8770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174   -2.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337   -3.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484   -3.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1829    1.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609    1.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947    0.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7549   -0.2136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4317    0.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 10 19  1  0  0  0  0
  9  8  1  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  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
 20 24  1  0  0  0  0
 23 15  1  6  0  0  0
M  END
>  <Name>
Tecadenoson

> <MolecularFormula>
C14H19N5O5

> <MolecularWeight>
337.33

> <ExactMass>
337.1386

> <HeavyAtoms>
24

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
267.91

> <RotatableBonds>
4

> <HydrogenBondDonors>
4

> <HydrogenBondAcceptors>
10

> <SLogP>
0.64

> <SMR>
84.70

> <TPSA>
138.92

> <Fsp3Carbons>
0.64

> <Sp3Carbons>
9

> <MolecularComplexity>
72

$$$$
Prednisolone acetate
  NPC     12051113412D          

 32 35  0  0  0  0            999 V2000
    0.5771    0.1426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5771   -0.6859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3648    0.4107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1289    0.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5704    0.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1289   -1.0966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3648   -0.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648    1.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846    0.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8217    0.1426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8217   -0.6859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.6923    3.7142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9673   -1.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973   -2.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5704   -1.4972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1358   -0.2818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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 13 18  1  0  0  0  0
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 23 26  1  0  0  0  0
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 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>
Prednisolone acetate

> <MolecularFormula>
C23H30O6

> <MolecularWeight>
402.48

> <ExactMass>
402.2042

> <HeavyAtoms>
29

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
396.56

> <RotatableBonds>
4

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
6

> <SLogP>
2.99

> <SMR>
106.11

> <TPSA>
100.90

> <Fsp3Carbons>
0.70

> <Sp3Carbons>
16

> <MolecularComplexity>
47

$$$$
Fosfestrol
  NPC     12051113412D          

 28 29  0  0  0  0            999 V2000
   -0.2055   -0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070    0.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305   -0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070   -1.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    0.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055    0.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -1.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    0.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055   -2.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    0.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445   -0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2680   -1.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2680    0.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695    0.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695   -0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6805   -0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    0.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055   -0.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5070    0.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180    0.1026    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195    0.8171    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3305    0.8171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6325   -0.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036    0.5151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320    1.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339    0.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2050    1.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
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  8 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
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 15 18  1  0  0  0  0
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 22 28  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Name>
Fosfestrol

> <MolecularFormula>
C18H22O8P2

> <MolecularWeight>
428.31

> <ExactMass>
428.0790

> <HeavyAtoms>
28

> <Rings>
2

> <AromaticRings>
2

> <MolecularVolume>
364.94

> <RotatableBonds>
8

> <HydrogenBondDonors>
4

> <HydrogenBondAcceptors>
8

> <SLogP>
5.04

> <SMR>
105.07

> <TPSA>
133.52

> <Fsp3Carbons>
0.22

> <Sp3Carbons>
4

> <MolecularComplexity>
43

$$$$
Tirilazad
  NPC     12051113412D          

 48 55  0  0  0  0            999 V2000
   -0.1775   -7.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775   -6.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  1  0  0  0  0
 35 37  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 42 46  1  0  0  0  0
 31 42  1  0  0  0  0
 28 33  1  0  0  0  0
 14 25  1  0  0  0  0
  8 47  1  1  0  0  0
  9 48  1  6  0  0  0
M  END
>  <Name>
Tirilazad

> <MolecularFormula>
C38H52N6O2

> <MolecularWeight>
624.86

> <ExactMass>
624.4152

> <HeavyAtoms>
46

> <Rings>
8

> <AromaticRings>
1

> <MolecularVolume>
618.64

> <RotatableBonds>
6

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
8

> <SLogP>
8.02

> <SMR>
187.62

> <TPSA>
72.88

> <Fsp3Carbons>
0.68

> <Sp3Carbons>
26

> <MolecularComplexity>
68

$$$$
Hydrocortisone succinate
  NPC     12051113412D          

 36 39  0  0  0  0            999 V2000
    2.9574   -1.3327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9574   -2.1557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7639   -1.0694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2444   -0.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9442   -0.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2444   -2.5789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7639   -2.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471   -1.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7639   -0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771   -0.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5412   -1.3327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5412   -2.1557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2444   -3.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3304    0.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375    0.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147   -0.9195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147   -2.5789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5412   -3.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3304    1.1300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147   -3.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0950   -2.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147   -1.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0703    1.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0950   -3.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6315   -2.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0703    2.2230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6315   -3.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412   -3.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1263    1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8149    1.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1263    0.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341   -2.9516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388   -1.7798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9516   -2.9516    0.0000 H   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
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  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  1  1  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
 26 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  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
 12 34  1  6  0  0  0
  1  2  1  0  0  0  0
  6 35  1  1  0  0  0
  1  3  1  0  0  0  0
  2 36  1  6  0  0  0
M  END
>  <Name>
Hydrocortisone succinate

> <MolecularFormula>
C25H34O8

> <MolecularWeight>
462.53

> <ExactMass>
462.2254

> <HeavyAtoms>
33

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
448.74

> <RotatableBonds>
7

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
8

> <SLogP>
3.05

> <SMR>
117.40

> <TPSA>
138.20

> <Fsp3Carbons>
0.76

> <Sp3Carbons>
19

> <MolecularComplexity>
47

$$$$
Sizofiran
  NPC     12051113412D          

 45 48  0  0  1  0            999 V2000
   -2.6832   -2.9608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3977   -2.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3977   -1.7233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6832   -1.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6832   -0.4858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9688   -0.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543   -0.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398   -0.0733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1746   -0.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891   -0.0733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6036   -0.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036   -1.3108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8891   -1.7233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1746   -1.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891   -2.5483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1746   -2.9608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036   -2.9608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181   -2.5483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0325   -2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325   -3.7858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181   -1.7233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0325   -1.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891    0.7517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6036    1.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746    1.1642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1746    1.9892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891    2.4017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6036    1.9892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181    2.4017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0325    1.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325    1.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181    3.2267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0325    3.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036    3.6392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6036    4.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891    3.2267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1746    3.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398    0.7517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2543    1.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3977   -0.0733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3977    0.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1122   -0.4858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8266   -0.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1122   -1.3108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8266   -1.7233    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  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 12 11  1  1  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  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  6  0  0  0
 10 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  6  0  0  0
 25 38  1  0  0  0  0
  8 38  1  0  0  0  0
 38 39  1  1  0  0  0
  5 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  1  0  0  0
M  END
>  <Name>
Sizofiran

> <MolecularFormula>
C24H42O21

> <MolecularWeight>
666.58

> <ExactMass>
666.2219

> <HeavyAtoms>
45

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
558.91

> <RotatableBonds>
10

> <HydrogenBondDonors>
14

> <HydrogenBondAcceptors>
21

> <SLogP>
-2.88

> <SMR>
146.09

> <TPSA>
356.11

> <Fsp3Carbons>
1.00

> <Sp3Carbons>
24

> <MolecularComplexity>
34

$$$$
Gadobenic
  NPC     12051113412D          

 36 36  0  0  0  0            999 V2000
    2.2259   -1.8448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2259   -1.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403   -0.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -0.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969   -1.0198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969   -1.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -2.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -3.0823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969   -3.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969   -4.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -4.7323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -4.7323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2259   -3.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2259   -4.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009   -4.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403   -4.7323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -0.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    0.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320    0.6302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    0.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    0.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    1.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754    0.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320    1.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    1.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    2.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    3.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    3.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    4.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    5.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    5.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754    5.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754    4.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    1.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969    1.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    2.6927    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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  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
 28 33  2  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
>  <Name>
Gadobenic

> <MolecularFormula>
C22H31N3O11

> <MolecularWeight>
513.50

> <ExactMass>
513.1959

> <HeavyAtoms>
36

> <Rings>
1

> <AromaticRings>
1

> <MolecularVolume>
474.47

> <RotatableBonds>
20

> <HydrogenBondDonors>
5

> <HydrogenBondAcceptors>
14

> <SLogP>
1.75

> <SMR>
127.44

> <TPSA>
205.45

> <Fsp3Carbons>
0.50

> <Sp3Carbons>
11

> <MolecularComplexity>
45

$$$$
Flunarizine
  NPC     12051113412D          

 30 33  0  0  0  0            999 V2000
    1.4068   -0.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896    0.1517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068   -1.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205    0.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0241   -0.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896   -1.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205   -1.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308   -0.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170    0.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344    0.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276    1.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239   -2.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445    0.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378    0.9792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068   -2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516    1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068   -3.5549    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2582    1.3930    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653    0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8826    1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928    0.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3099    1.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065   -0.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0203    0.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0237    0.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  2  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  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
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  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
 29 30  2  0  0  0  0
M  END
>  <Name>
Flunarizine

> <MolecularFormula>
C26H26F2N2

> <MolecularWeight>
404.49

> <ExactMass>
404.2064

> <HeavyAtoms>
30

> <Rings>
4

> <AromaticRings>
3

> <MolecularVolume>
383.96

> <RotatableBonds>
6

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
2

> <SLogP>
6.81

> <SMR>
120.58

> <TPSA>
6.48

> <Fsp3Carbons>
0.23

> <Sp3Carbons>
6

> <MolecularComplexity>
38

$$$$
Estramustine phosphate
  NPC     12051113412D          

 33 36  0  0  1  0            999 V2000
    2.4710   10.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    9.4283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9816    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    7.9993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8066    7.9993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2191    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    5.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    4.4270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    4.4270    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
   -2.9684    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441    2.9980    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    8.7138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0261    8.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123    9.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3586   10.0414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1871   10.8483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8002   11.4004    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133   11.9524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3522   10.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482   12.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  5 24  1  1  0  0  0
  9 24  1  0  0  0  0
  6 25  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
M  END
>  <Name>
Estramustine phosphate

> <MolecularFormula>
C23H32Cl2NO6P

> <MolecularWeight>
520.38

> <ExactMass>
519.1344

> <HeavyAtoms>
33

> <Rings>
4

> <AromaticRings>
1

> <MolecularVolume>
449.55

> <RotatableBonds>
9

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
7

> <SLogP>
7.07

> <SMR>
129.21

> <TPSA>
96.30

> <Fsp3Carbons>
0.70

> <Sp3Carbons>
16

> <MolecularComplexity>
67

$$$$
Saperconazole
  NPC     12051113412D          

 50 56  0  0  1  0            999 V2000
    2.0537   -9.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086   -8.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566   -7.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9496   -7.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115   -6.9005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961   -6.6456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961   -5.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115   -5.5657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566   -4.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086   -4.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537   -3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467   -3.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947   -3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9496   -4.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917   -2.4272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438   -1.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819   -0.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702   -1.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -2.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269   -0.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790    0.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240    1.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2829    1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5379    2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141    2.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2408    3.6783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2441    4.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2408    5.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254    4.7582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8501    4.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826    4.0791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052    4.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2996    3.2143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    2.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686    3.3162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254    3.9332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025    5.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680    6.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451    6.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566    7.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1336    7.8666    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910    6.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140    5.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484    5.0554    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350    0.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800    0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -6.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016   -6.2331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5842    3.6783    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  1  0  0  0  0
 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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 32 36  1  0  0  0  0
 30 37  1  0  0  0  0
 27 37  1  0  0  0  0
 30 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 38 44  2  0  0  0  0
 44 45  1  0  0  0  0
 24 46  2  0  0  0  0
 46 47  1  0  0  0  0
 21 47  2  0  0  0  0
  8 48  1  0  0  0  0
  5 48  1  0  0  0  0
 48 49  2  0  0  0  0
 27 50  1  6  0  0  0
M  END
>  <Name>
Saperconazole

> <MolecularFormula>
C35H38F2N8O4

> <MolecularWeight>
672.72

> <ExactMass>
672.2984

> <HeavyAtoms>
49

> <Rings>
7

> <AromaticRings>
5

> <MolecularVolume>
574.02

> <RotatableBonds>
11

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
12

> <SLogP>
7.44

> <SMR>
181.63

> <TPSA>
108.84

> <Fsp3Carbons>
0.37

> <Sp3Carbons>
13

> <MolecularComplexity>
84

$$$$
Methyltestosterone
  NPC     12051113412D          

 25 28  0  0  0  0            999 V2000
    0.3996   -0.3536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3182    0.0176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1175    0.0176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3996   -1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.3926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3182    0.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1175    0.8309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0792   -0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182   -1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0431   -1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609    0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739    0.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518    1.0856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0042    1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460    0.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609   -1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788   -0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0050    2.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788   -1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107   -1.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996    0.4597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182   -0.7886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6478   -0.8132    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  2  0  0  0  0
 11 18  1  0  0  0  0
 14 19  1  6  0  0  0
 14 20  1  1  0  0  0
 17 21  1  0  0  0  0
 21 22  2  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 21  1  0  0  0  0
  1 23  1  1  0  0  0
  2 24  1  6  0  0  0
  3 25  1  6  0  0  0
M  END
>  <Name>
Methyltestosterone

> <MolecularFormula>
C20H30O2

> <MolecularWeight>
302.45

> <ExactMass>
302.2246

> <HeavyAtoms>
22

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
317.42

> <RotatableBonds>
0

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
2

> <SLogP>
4.56

> <SMR>
87.85

> <TPSA>
37.30

> <Fsp3Carbons>
0.85

> <Sp3Carbons>
17

> <MolecularComplexity>
41

$$$$
Epoprostenol
  NPC     12051113412D          

 27 28  0  0  0  0            999 V2000
    0.7417   -0.5771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7417   -1.4021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5263   -0.3221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0430   -0.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430   -1.6570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263   -1.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112   -0.9896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7812    0.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279   -0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362   -0.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292    1.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529   -0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841    1.8602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7654   -1.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9321    2.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2911    2.0317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904   -1.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870    3.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029   -2.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350    3.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8279   -2.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899    4.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404   -1.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404   -3.1330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379    5.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -2.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    0.2479    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  1  0  0  0
  4  9  1  0  0  0  0
  7 10  1  6  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  2 26  1  1  0  0  0
  1 27  1  1  0  0  0
M  END
>  <Name>
Epoprostenol

> <MolecularFormula>
C20H32O5

> <MolecularWeight>
352.47

> <ExactMass>
352.2250

> <HeavyAtoms>
25

> <Rings>
2

> <AromaticRings>
0

> <MolecularVolume>
365.87

> <RotatableBonds>
10

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
5

> <SLogP>
4.27

> <SMR>
97.49

> <TPSA>
89.06

> <Fsp3Carbons>
0.75

> <Sp3Carbons>
15

> <MolecularComplexity>
44

$$$$
Itasetron
  NPC     12051113412D          

 22 25  0  0  0  0            999 V2000
   -1.1684   -1.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864   -1.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913   -2.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789   -2.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589   -1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598   -2.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245   -2.6260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049   -3.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196   -3.5462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717   -4.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983   -4.3218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5112   -4.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9581   -5.1040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1171   -4.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6974   -5.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182   -5.7320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9225   -6.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472   -4.8613    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.1780   -5.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260   -1.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -1.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352   -1.9600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  1  2  2  0  0  0  0
 11  9  1  6  0  0  0
 11 12  1  0  0  0  0
  2  3  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  3  4  2  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
 13 18  1  1  0  0  0
 16 18  1  1  0  0  0
 18 19  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  2  0  0  0  0
 20  5  1  0  0  0  0
  7 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Name>
Itasetron

> <MolecularFormula>
C16H20N4O2

> <MolecularWeight>
300.36

> <ExactMass>
300.1586

> <HeavyAtoms>
22

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
262.50

> <RotatableBonds>
3

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
6

> <SLogP>
3.11

> <SMR>
85.66

> <TPSA>
70.13

> <Fsp3Carbons>
0.50

> <Sp3Carbons>
8

> <MolecularComplexity>
65

$$$$
Oxymesterone
  NPC     12051113412D          

 26 29  0  0  0  0            999 V2000
    3.6694   -4.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694   -5.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820   -5.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820   -3.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0945   -4.2907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0910   -5.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8003   -5.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5176   -5.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073   -3.8786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5172   -4.2993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5342   -2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8126   -3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2441   -3.0725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2302   -3.8943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6491   -3.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6629   -3.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9582   -2.6689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3829   -6.3505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9550   -5.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0871   -3.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2387   -2.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7190   -2.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9351   -1.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8001   -4.7035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4388   -4.6868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5090   -3.4734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 14 15  1  0  0  0  0
  7  8  1  0  0  0  0
  3 18  1  0  0  0  0
  8 10  1  0  0  0  0
  2 19  2  0  0  0  0
  9 10  1  0  0  0  0
  5 20  1  1  0  0  0
  3  6  2  0  0  0  0
 13 21  1  1  0  0  0
  5  4  1  0  0  0  0
 17 22  1  1  0  0  0
  5  6  1  0  0  0  0
 17 23  1  6  0  0  0
  9 24  1  6  0  0  0
  9 12  1  0  0  0  0
 14 25  1  6  0  0  0
 10 14  1  0  0  0  0
 10 26  1  1  0  0  0
M  END
>  <Name>
Oxymesterone

> <MolecularFormula>
C20H30O3

> <MolecularWeight>
318.45

> <ExactMass>
318.2195

> <HeavyAtoms>
23

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
326.21

> <RotatableBonds>
0

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
3

> <SLogP>
4.44

> <SMR>
89.42

> <TPSA>
57.53

> <Fsp3Carbons>
0.85

> <Sp3Carbons>
17

> <MolecularComplexity>
42

$$$$
Aztreonam
  NPC     12051113412D          

 28 29  0  0  0  0            999 V2000
    0.2495    1.3691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0745    1.3691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2495    2.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339    0.7857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745    2.1941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6578    0.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339    2.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204   -0.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6578    2.7775    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7038   -0.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765   -0.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745    3.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2412    2.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2412    3.3608    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5006   -0.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4902   -1.3914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7963    0.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418   -0.9002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3067   -1.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202    0.3460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337   -0.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202   -2.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6039   -0.7465    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7337   -3.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3171   -2.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767   -2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306   -3.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504   -3.7821    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  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
  3  5  1  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  2  14  -1  23   1
M  END
>  <Name>
Aztreonam

> <MolecularFormula>
C13H17N5O8S2

> <MolecularWeight>
435.43

> <ExactMass>
435.0519

> <HeavyAtoms>
28

> <Rings>
2

> <AromaticRings>
1

> <MolecularVolume>
344.34

> <RotatableBonds>
7

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
13

> <SLogP>
-0.28

> <SMR>
95.65

> <TPSA>
206.03

> <Fsp3Carbons>
0.46

> <Sp3Carbons>
6

> <MolecularComplexity>
86

$$$$
Tesaglitazar
  NPC     12051113412D          

 28 29  0  0  1  0            999 V2000
    1.2503   -2.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -3.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -2.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -3.1674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6076   -2.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076   -1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -1.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076   -0.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    0.5451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    1.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    1.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    3.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    3.4326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6793    3.0201    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918    3.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668    2.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937    2.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    3.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    3.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   -0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   -1.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -3.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076   -4.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -4.4049    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
  4  3  1  6  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 16 22  2  0  0  0  0
 22 23  1  0  0  0  0
 13 23  2  0  0  0  0
  9 24  2  0  0  0  0
 24 25  1  0  0  0  0
  6 25  2  0  0  0  0
  4 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Name>
Tesaglitazar

> <MolecularFormula>
C20H24O7S

> <MolecularWeight>
408.47

> <ExactMass>
408.1243

> <HeavyAtoms>
28

> <Rings>
2

> <AromaticRings>
2

> <MolecularVolume>
369.60

> <RotatableBonds>
11

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
7

> <SLogP>
4.62

> <SMR>
105.84

> <TPSA>
99.13

> <Fsp3Carbons>
0.35

> <Sp3Carbons>
7

> <MolecularComplexity>
61

$$$$
Prazocillin
  NPC     12051113412D          

 33 36  0  0  0  0            999 V2000
    1.7583   -0.3792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7583   -1.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7514   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526   -3.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378   -3.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213   -3.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242   -2.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396   -1.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708   -1.9833    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3875   -1.9792    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416   -0.4579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329    0.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579    0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106    0.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500    1.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -1.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458    0.0333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417   -1.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833   -0.3792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5833   -1.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077   -1.2042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0077   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932    0.0379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167   -1.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292   -1.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125   -2.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792    0.4458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583    0.4458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077   -2.0292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 11  1  0  0  0  0
  8 11  1  0  0  0  0
  1  2  1  0  0  0  0
 13 16  1  0  0  0  0
  7  8  2  0  0  0  0
 12 17  1  0  0  0  0
  8  3  1  0  0  0  0
 17 18  2  0  0  0  0
  3  4  2  0  0  0  0
 17 19  1  0  0  0  0
  1 19  1  6  0  0  0
  3  9  1  0  0  0  0
  2 20  2  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
  7 10  1  0  0  0  0
 14 15  2  0  0  0  0
  4  5  1  0  0  0  0
 21  1  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 22 23  1  0  0  0  0
 12 13  2  0  0  0  0
 24 26  1  0  0  0  0
  5  6  2  0  0  0  0
 24 27  1  0  0  0  0
 23 28  1  1  0  0  0
  6  7  1  0  0  0  0
 28 29  1  0  0  0  0
 11 12  1  0  0  0  0
 28 30  2  0  0  0  0
 13 14  1  0  0  0  0
 21 31  1  1  0  0  0
  1 32  1  1  0  0  0
 23 33  1  6  0  0  0
M  END
>  <Name>
Prazocillin

> <MolecularFormula>
C19H18Cl2N4O4S

> <MolecularWeight>
469.34

> <ExactMass>
468.0426

> <HeavyAtoms>
30

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
372.99

> <RotatableBonds>
4

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
8

> <SLogP>
3.88

> <SMR>
115.35

> <TPSA>
104.53

> <Fsp3Carbons>
0.37

> <Sp3Carbons>
7

> <MolecularComplexity>
75

$$$$
Cefodizime
  NPC     12051113412D          

 38 41  0  0  0  0            999 V2000
    3.7405   -1.5138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436   -1.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602   -1.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5737   -0.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -0.1335    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540   -0.7169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7509   -0.9304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5373   -1.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -2.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134   -3.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331   -2.7378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9498   -2.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633   -1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799   -0.7741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581   -0.4685    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830   -0.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127   -1.7579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365   -1.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557   -2.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202   -0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614   -1.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3316   -0.8457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323   -1.9562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4653   -0.5179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1798   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1798   -1.7554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8943   -0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6087   -0.9304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3233   -0.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3233    0.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4818    1.5766    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3068    1.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5618    0.7920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8943    0.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2268    0.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7917    2.2441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665   -0.0024    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
  1  8  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2  9  1  0  0  0  0
  8 12  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 21 22  1  0  0  0  0
 19 21  1  0  0  0  0
 14 16  1  0  0  0  0
 13 14  1  0  0  0  0
  3 13  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 30 31  1  0  0  0  0
 29 30  1  0  0  0  0
 28 29  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 28 35  1  0  0  0  0
 25 26  1  0  0  0  0
  7 25  1  6  0  0  0
  6 38  1  1  0  0  0
M  END
>  <Name>
Cefodizime

> <MolecularFormula>
C20H20N6O7S4

> <MolecularWeight>
584.67

> <ExactMass>
584.0276

> <HeavyAtoms>
37

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
458.49

> <RotatableBonds>
10

> <HydrogenBondDonors>
4

> <HydrogenBondAcceptors>
13

> <SLogP>
2.14

> <SMR>
140.68

> <TPSA>
197.40

> <Fsp3Carbons>
0.35

> <Sp3Carbons>
7

> <MolecularComplexity>
82

$$$$
Hydrocortisone buteprate
  NPC     12051113412D          

 38 41  0  0  0  0            999 V2000
    0.7311    0.2884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0394   -0.0066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2261   -0.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311    1.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359    0.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0394   -0.7377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7343    0.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0394    0.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212   -1.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3966    1.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    1.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409   -1.1769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4654    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4228    2.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324    0.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -0.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785   -0.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409   -1.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801    0.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473    2.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964   -1.1638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4818   -2.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572    3.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784    2.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0684    0.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964   -2.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078   -0.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899   -0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078    3.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9275   -2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520   -1.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520   -1.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3536   -2.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0394   -1.4621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409   -0.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785    0.7737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  6  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
  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
  7 14  1  0  0  0  0
 10 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
 13 19  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  1  0  0  0
 25 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
  6  9  1  0  0  0  0
 14 18  1  0  0  0  0
 24 28  1  0  0  0  0
 33 34  1  0  0  0  0
  6 36  1  6  0  0  0
 13 37  1  1  0  0  0
 14 38  1  6  0  0  0
M  END
>  <Name>
Hydrocortisone buteprate

> <MolecularFormula>
C28H40O7

> <MolecularWeight>
488.61

> <ExactMass>
488.2774

> <HeavyAtoms>
35

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
491.85

> <RotatableBonds>
9

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
7

> <SLogP>
4.95

> <SMR>
129.60

> <TPSA>
106.97

> <Fsp3Carbons>
0.79

> <Sp3Carbons>
22

> <MolecularComplexity>
47

$$$$
Efegatran
  NPC     12051113412D          

 30 31  0  0  0  0            999 V2000
    0.8214   -7.1841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -6.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2098   -7.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968   -7.6635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2049   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918   -5.9457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9270   -7.6552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2007   -8.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177   -5.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057   -6.4211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212   -6.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919   -7.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9179   -7.2591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488   -6.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918   -5.1202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626   -7.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358   -6.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3342   -5.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400   -7.2466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2508   -8.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253   -8.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7789   -7.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -4.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3342   -5.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3530   -7.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0659   -7.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431   -4.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -5.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602   -5.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  6  0  0  0
  4  1  1  0  0  0  0
  5 12  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  2  2  0  0  0  0
 10  3  2  0  0  0  0
 11  6  1  0  0  0  0
 12 22  1  0  0  0  0
 13  5  1  0  0  0  0
 14 17  2  0  0  0  0
  6 15  1  1  0  0  0
 16  1  1  0  0  0  0
 19 17  1  6  0  0  0
 18 11  1  0  0  0  0
 19  7  1  0  0  0  0
 20  4  1  0  0  0  0
 21 16  1  0  0  0  0
 22 27  1  0  0  0  0
 23 15  1  0  0  0  0
 24 18  1  0  0  0  0
 25 18  2  0  0  0  0
 26 19  1  0  0  0  0
 27 26  1  0  0  0  0
 28 25  1  0  0  0  0
 29 24  2  0  0  0  0
 30 29  1  0  0  0  0
 20 21  1  0  0  0  0
 30 28  2  0  0  0  0
M  END
>  <Name>
Efegatran

> <MolecularFormula>
C21H32N6O3

> <MolecularWeight>
416.52

> <ExactMass>
416.2536

> <HeavyAtoms>
30

> <Rings>
2

> <AromaticRings>
1

> <MolecularVolume>
410.13

> <RotatableBonds>
12

> <HydrogenBondDonors>
5

> <HydrogenBondAcceptors>
9

> <SLogP>
1.18

> <SMR>
117.39

> <TPSA>
140.41

> <Fsp3Carbons>
0.52

> <Sp3Carbons>
11

> <MolecularComplexity>
58

$$$$
Pazufloxacin
  NPC     12051113412D          

 24 27  0  0  0  0            999 V2000
    7.8621   -5.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2738   -4.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4482   -4.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121   -6.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121   -7.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7247   -8.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4337   -7.6014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1430   -8.0151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8603   -7.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8638   -6.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4374   -6.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1500   -6.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1481   -5.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343   -5.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7210   -5.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7265   -6.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4298   -4.3032    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949   -6.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949   -8.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777   -7.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907   -8.8358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387   -8.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5731   -5.5374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9399   -8.2286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  1  1  0  0  0  0
 13 14  1  0  0  0  0
  4 16  1  0  0  0  0
 14 15  2  0  0  0  0
  5  6  2  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
  7  8  1  0  0  0  0
 14 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
  6  7  1  0  0  0  0
 11  7  1  0  0  0  0
  4 18  2  0  0  0  0
 11 12  1  0  0  0  0
  5 19  1  0  0  0  0
  4  5  1  0  0  0  0
 19 20  1  0  0  0  0
 12 13  2  0  0  0  0
 19 21  2  0  0  0  0
  8 22  1  6  0  0  0
 13  1  1  0  0  0  0
  3  2  1  0  0  0  0
  1 23  1  0  0  0  0
  8 24  1  1  0  0  0
M  END
>  <Name>
Pazufloxacin

> <MolecularFormula>
C16H15FN2O4

> <MolecularWeight>
318.30

> <ExactMass>
318.1016

> <HeavyAtoms>
23

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
261.51

> <RotatableBonds>
2

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
6

> <SLogP>
2.92

> <SMR>
81.03

> <TPSA>
96.62

> <Fsp3Carbons>
0.38

> <Sp3Carbons>
6

> <MolecularComplexity>
68

$$$$
Belotecan
  NPC     12051113412D          

 32 36  0  0  0  0            999 V2000
    0.2393   -2.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0538   -2.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774   -1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8816   -0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1998   -2.8984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0248   -2.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123   -2.1822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1831   -2.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813   -0.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966   -0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8954   -1.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3350   -1.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3362   -0.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147   -0.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8498   -2.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0483   -2.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788    0.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4682   -1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695   -0.9405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -0.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -2.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041   -1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503   -2.7644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364   -2.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867   -3.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021   -3.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621   -0.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341   -0.1891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   -0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763   -1.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512    0.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6 15  1  0  0  0  0
  2  3  1  0  0  0  0
 12 16  2  0  0  0  0
 18  8  2  0  0  0  0
  9 17  2  0  0  0  0
 18 19  1  0  0  0  0
  8 11  1  0  0  0  0
  3  4  1  0  0  0  0
 10  9  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 21 22  1  0  0  0  0
 22  3  2  0  0  0  0
  4 28  1  0  0  0  0
 24 23  1  0  0  0  0
 23 21  2  0  0  0  0
  7  6  1  6  0  0  0
 24  2  2  0  0  0  0
  5  7  1  0  0  0  0
  1 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 24  1  0  0  0  0
 10 14  1  0  0  0  0
 11  7  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 13 14  1  0  0  0  0
 30 32  1  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <Name>
Belotecan

> <MolecularFormula>
C25H27N3O4

> <MolecularWeight>
433.50

> <ExactMass>
433.2002

> <HeavyAtoms>
32

> <Rings>
5

> <AromaticRings>
3

> <MolecularVolume>
390.96

> <RotatableBonds>
5

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
7

> <SLogP>
4.09

> <SMR>
122.48

> <TPSA>
95.52

> <Fsp3Carbons>
0.40

> <Sp3Carbons>
10

> <MolecularComplexity>
79

$$$$
Ethyl loflazepate
  NPC     12051113412D          

 25 27  0  0  0  0            999 V2000
    6.2029    3.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904    2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654    2.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654    1.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    1.2008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868   -0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032   -1.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149   -1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101   -0.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937   -0.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889    0.5309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228    1.1191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    2.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    2.8710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    2.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843    3.3325    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Name>
Ethyl loflazepate

> <MolecularFormula>
C18H14ClFN2O3

> <MolecularWeight>
360.77

> <ExactMass>
360.0677

> <HeavyAtoms>
25

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
306.97

> <RotatableBonds>
4

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
5

> <SLogP>
3.77

> <SMR>
93.54

> <TPSA>
67.76

> <Fsp3Carbons>
0.17

> <Sp3Carbons>
3

> <MolecularComplexity>
67

$$$$
Febarbamate
  NPC     12051113412D          

 29 30  0  0  0  0            999 V2000
   -1.7543   -4.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398   -4.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398   -3.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254   -3.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254   -2.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891   -1.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891   -1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036   -0.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036    0.0920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8181    0.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5325    0.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8181    1.3295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036    1.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036    2.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891    1.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335    1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7902    0.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891    0.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254    0.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324    2.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414    3.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6812    3.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470    2.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7902    2.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254   -0.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398   -1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398   -1.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7543   -0.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
  7 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
M  END
>  <Name>
Febarbamate

> <MolecularFormula>
C20H27N3O6

> <MolecularWeight>
405.44

> <ExactMass>
405.1900

> <HeavyAtoms>
29

> <Rings>
2

> <AromaticRings>
1

> <MolecularVolume>
386.20

> <RotatableBonds>
11

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
9

> <SLogP>
2.83

> <SMR>
105.83

> <TPSA>
128.03

> <Fsp3Carbons>
0.50

> <Sp3Carbons>
10

> <MolecularComplexity>
71

$$$$
Methoserpidine
  NPC     12051113412D          

 47 52  0  0  0  0            999 V2000
    0.6900    0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018   -0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9522    0.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535    1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734    0.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693   -0.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045    0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888    0.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003   -0.5861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781   -0.9914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1680   -1.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124   -1.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006   -1.8341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8772   -2.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8649   -3.0611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5742   -3.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2976   -3.0841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3116   -2.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047   -3.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153   -3.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7112   -2.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4252   -1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7050   -0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9909   -1.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9982   -1.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7979    2.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   -3.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4271   -3.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999   -0.4496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306   -0.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6987    0.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122    2.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -4.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4374   -3.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440   -2.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608   -4.3116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404   -4.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3957    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2824    0.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1220    0.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729   -0.1665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722   -1.4111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923   -2.6557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834   -0.8300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
 19 21  1  1  0  0  0
  7 10  1  0  0  0  0
 21 22  1  0  0  0  0
  8 12  1  0  0  0  0
 22 23  1  0  0  0  0
 11  9  1  0  0  0  0
 23 24  1  0  0  0  0
  9 10  1  0  0  0  0
 24 25  2  0  0  0  0
 11 12  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  4  5  2  0  0  0  0
 27 28  1  0  0  0  0
 28 23  2  0  0  0  0
  5  2  1  0  0  0  0
  3 29  1  0  0  0  0
 17 30  1  1  0  0  0
 11 14  1  0  0  0  0
 22 31  2  0  0  0  0
 12 13  1  0  0  0  0
 27 32  1  0  0  0  0
 13 16  1  0  0  0  0
 25 33  1  0  0  0  0
 15 14  1  0  0  0  0
 26 34  1  0  0  0  0
 15 16  1  0  0  0  0
 29 35  1  0  0  0  0
  1  6  1  0  0  0  0
 30 36  2  0  0  0  0
  6  3  2  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 18 39  1  6  0  0  0
 39 40  1  0  0  0  0
 32 41  1  0  0  0  0
 15 20  1  0  0  0  0
 34 42  1  0  0  0  0
 16 17  1  0  0  0  0
 33 43  1  0  0  0  0
 17 18  1  0  0  0  0
 12 44  1  1  0  0  0
 18 19  1  0  0  0  0
 16 45  1  6  0  0  0
 19 20  1  0  0  0  0
 15 46  1  6  0  0  0
 47  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7  1  1  0  0  0  0
 47  2  1  0  0  0  0
  1  2  2  0  0  0  0
M  END
>  <Name>
Methoserpidine

> <MolecularFormula>
C33H40N2O9

> <MolecularWeight>
608.68

> <ExactMass>
608.2734

> <HeavyAtoms>
44

> <Rings>
6

> <AromaticRings>
3

> <MolecularVolume>
549.95

> <RotatableBonds>
10

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
11

> <SLogP>
5.16

> <SMR>
162.62

> <TPSA>
117.78

> <Fsp3Carbons>
0.52

> <Sp3Carbons>
17

> <MolecularComplexity>
66

$$$$
Quadrosilan
  NPC     12051113412D          

 26 28  0  0  0  0            999 V2000
    1.6595    0.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687    0.3962    0.0000 Si  0  0  1  0  0  0  0  0  0  0  0  0
    2.3793    0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595    1.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687   -0.3983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045    0.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6886   -0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1033    0.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793    2.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730   -0.9999    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879    0.9853    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.1033    1.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547   -0.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452   -1.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077   -1.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190    0.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879    1.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496    1.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190   -0.3983    0.0000 Si  0  0  2  0  0  0  0  0  0  0  0  0
   -1.6201   -0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404   -0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337   -0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201   -1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431   -0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337   -2.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431   -1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  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
 20 22  2  0  0  0  0
 20 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
  9 12  1  0  0  0  0
 16 19  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Name>
Quadrosilan

> <MolecularFormula>
C18H28O4Si4

> <MolecularWeight>
420.75

> <ExactMass>
420.1065

> <HeavyAtoms>
26

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
422.44

> <RotatableBonds>
2

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
4

> <SLogP>
3.43

> <SMR>
114.69

> <TPSA>
45.20

> <Fsp3Carbons>
0.33

> <Sp3Carbons>
6

> <MolecularComplexity>
38

$$$$
Eletriptan
  NPC     12051113412D          

 27 30  0  0  0  0            999 V2000
    1.3402    0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390   -0.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0539   -0.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    0.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7674    0.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7663   -0.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966   -0.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1978    0.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809    0.6798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7791   -1.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5763   -0.9404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2194   -1.4583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9119   -1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6995   -0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8757   -0.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235   -1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913   -2.2178    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032   -1.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207   -2.9327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061   -2.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1767   -2.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067   -3.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215   -3.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357   -3.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350   -2.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  1  2  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 11  1  0  0  0  0
  5  4  2  0  0  0  0
  2 16  1  0  0  0  0
  7  8  2  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
  9  5  1  0  0  0  0
 18 19  2  0  0  0  0
  6  7  1  0  0  0  0
 18 20  2  0  0  0  0
  4  1  1  0  0  0  0
 18 21  1  0  0  0  0
  7 10  1  0  0  0  0
 12 22  1  0  0  0  0
  5  6  1  0  0  0  0
 21 23  2  0  0  0  0
 11 10  1  1  0  0  0
 23 24  1  0  0  0  0
 14 15  1  0  0  0  0
 24 25  2  0  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 21  1  0  0  0  0
M  END
>  <Name>
Eletriptan

> <MolecularFormula>
C22H26N2O2S

> <MolecularWeight>
382.52

> <ExactMass>
382.1715

> <HeavyAtoms>
27

> <Rings>
4

> <AromaticRings>
3

> <MolecularVolume>
346.63

> <RotatableBonds>
6

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
4

> <SLogP>
5.60

> <SMR>
111.32

> <TPSA>
53.17

> <Fsp3Carbons>
0.36

> <Sp3Carbons>
8

> <MolecularComplexity>
67

$$$$
Cefuroxime pivoxetil
  NPC     12051113412D          

 39 41  0  0  1  0            999 V2000
    4.5377    3.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408    3.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575    2.6313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    2.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772    2.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    1.4646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074    0.8812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5824    0.8812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1321    1.2937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465    0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465    0.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610   -0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755    0.0562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900   -0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900   -1.1813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044    0.0562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321   -0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824    0.0562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074    0.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -0.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321   -1.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824   -1.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465   -1.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465   -2.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321   -2.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610   -2.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610   -3.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465   -4.0688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755   -4.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630   -4.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6880   -3.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900   -4.4813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044   -4.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1471    3.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663    4.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169    4.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200    4.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769    3.9374    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  4  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
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 12 18  2  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 18 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
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
  4 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 35 39  1  0  0  0  0
M  END
>  <Name>
Cefuroxime pivoxetil

> <MolecularFormula>
C23H28N4O11S

> <MolecularWeight>
568.55

> <ExactMass>
568.1475

> <HeavyAtoms>
39

> <Rings>
3

> <AromaticRings>
1

> <MolecularVolume>
493.92

> <RotatableBonds>
14

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
15

> <SLogP>
1.95

> <SMR>
135.60

> <TPSA>
198.29

> <Fsp3Carbons>
0.48

> <Sp3Carbons>
11

> <MolecularComplexity>
83

$$$$
Buparvaquone
  NPC     12051113412D          

 24 26  0  0  0  0            999 V2000
   11.1915   -8.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6001   -7.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7829   -9.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9082   -8.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4748   -7.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4703   -7.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7536   -6.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0414   -7.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0459   -7.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7626   -8.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3247   -6.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6102   -7.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8957   -6.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1813   -7.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668   -6.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7523   -7.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7523   -7.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668   -8.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1813   -7.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8957   -8.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6102   -7.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3247   -8.3531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8957   -9.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8957   -5.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  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
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 21  2  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 13 24  2  0  0  0  0
M  END
>  <Name>
Buparvaquone

> <MolecularFormula>
C21H26O3

> <MolecularWeight>
326.43

> <ExactMass>
326.1882

> <HeavyAtoms>
24

> <Rings>
3

> <AromaticRings>
1

> <MolecularVolume>
334.41

> <RotatableBonds>
3

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
3

> <SLogP>
5.12

> <SMR>
94.28

> <TPSA>
54.37

> <Fsp3Carbons>
0.52

> <Sp3Carbons>
11

> <MolecularComplexity>
41

$$$$
Dexloxiglumide
  NPC     12051113412D          

 30 30  0  0  0  0            999 V2000
   -3.4868   -3.5034    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728   -3.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545   -3.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409   -3.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451   -2.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688   -1.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7794   -2.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628   -4.3219    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389   -1.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -2.2382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892   -1.8207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5075   -2.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173   -1.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -2.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455   -1.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431   -1.0064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850   -0.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668   -0.5805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -0.5805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131   -0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272   -0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413   -0.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3553   -0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0694   -0.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    0.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131    0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272    1.8916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314   -3.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
  3  4  1  0  0  0  0
  9 16  2  0  0  0  0
  3  8  1  0  0  0  0
 11 17  1  6  0  0  0
 17 18  2  0  0  0  0
  5  9  1  0  0  0  0
 17 19  1  0  0  0  0
  4  5  2  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
  2  3  2  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
  5  6  1  0  0  0  0
 23 24  1  0  0  0  0
 11 12  1  0  0  0  0
 19 25  1  0  0  0  0
  1  2  1  0  0  0  0
 25 26  1  0  0  0  0
 12 13  1  0  0  0  0
 26 27  1  0  0  0  0
  6  7  2  0  0  0  0
 27 28  1  0  0  0  0
 13 14  1  0  0  0  0
 28 29  1  0  0  0  0
  7  2  1  0  0  0  0
 14 30  2  0  0  0  0
M  END
>  <Name>
Dexloxiglumide

> <MolecularFormula>
C21H30Cl2N2O5

> <MolecularWeight>
461.38

> <ExactMass>
460.1532

> <HeavyAtoms>
30

> <Rings>
1

> <AromaticRings>
1

> <MolecularVolume>
429.13

> <RotatableBonds>
14

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
7

> <SLogP>
5.15

> <SMR>
119.17

> <TPSA>
95.94

> <Fsp3Carbons>
0.57

> <Sp3Carbons>
12

> <MolecularComplexity>
60

$$$$
Alcuronium
  NPC     12051113412D          

 56 66  0  0  1  0            999 V2000
   -0.1604    1.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437    2.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    1.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5687    0.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437    0.5354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604    1.1187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3693   -0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5747    0.7442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4884    2.3920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2666    1.1935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2234    2.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5810    1.9438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5810    1.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8666    0.7062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6950    3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    1.9437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5687    2.5271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239    4.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    4.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799    3.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746    3.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390    4.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649   -0.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457   -1.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692   -1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648   -0.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456   -0.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0381    3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8586    3.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942    2.4958    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8666    2.3563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7881   -0.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120   -0.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077    0.6742    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.9806    1.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9806    0.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942    1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942    2.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184    3.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811    4.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7316    0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1061   -0.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299   -0.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6059    0.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4524   -0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0330   -0.9747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0166    2.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3718    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1942    3.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884    2.9759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025    1.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8666    0.1223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0753    1.6518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464    1.6518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661    1.4107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6  5  1  0  0  0  0
 27  8  1  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
  9  1  1  0  0  0  0
 11  9  1  0  0  0  0
 10 11  1  0  0  0  0
 14  3  1  0  0  0  0
  3 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 31  1  0  0  0  0
 21 17  1  0  0  0  0
 31 16  1  0  0  0  0
 16 17  1  0  0  0  0
 20 15  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 15 21  2  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
  7 27  2  0  0  0  0
 30 12  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 12 31  1  0  0  0  0
 10 34  1  0  0  0  0
 10  8  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 14  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
  9 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
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 36 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 30 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 31 28  1  6  0  0  0
  8 32  1  6  0  0  0
  9 51  1  1  0  0  0
 10 52  1  1  0  0  0
 14 53  1  1  0  0  0
 12 54  1  1  0  0  0
 16 55  1  6  0  0  0
  6 56  1  6  0  0  0
M  CHG  2  30   1  34   1
M  END
>  <Name>
Alcuronium

> <MolecularFormula>
C44H50N4O2+2

> <MolecularWeight>
666.89

> <ExactMass>
666.3934

> <HeavyAtoms>
50

> <Rings>
11

> <AromaticRings>
2

> <MolecularVolume>
644.54

> <RotatableBonds>
6

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
6

> <SLogP>
8.90

> <SMR>
204.39

> <TPSA>
46.94

> <Fsp3Carbons>
0.45

> <Sp3Carbons>
20

> <MolecularComplexity>
56

$$$$
Allylestrenol
  NPC     12051113412D          

 26 29  0  0  0  0            999 V2000
    0.5147   -0.1683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5147    0.6293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1781   -0.5805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2993    0.8843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1781    1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5147    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9001   -0.1683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1781   -1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993    1.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9001    0.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196   -0.5805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9001   -1.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196   -1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3270   -0.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3270   -1.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0416   -0.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0416   -1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196    0.2445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    0.2445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9001   -0.9933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5147   -0.9933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993   -0.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842    0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6874    0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124    0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  6  0  0  0
  4 10  1  1  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 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
  7 11  1  0  0  0  0
 13 14  1  0  0  0  0
 17 18  1  0  0  0  0
 12 19  1  1  0  0  0
  3 20  1  1  0  0  0
  7 21  1  6  0  0  0
  1 22  1  6  0  0  0
  4  2  1  0  0  0  0
  2  1  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 24  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Name>
Allylestrenol

> <MolecularFormula>
C21H32O

> <MolecularWeight>
300.48

> <ExactMass>
300.2453

> <HeavyAtoms>
22

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
325.93

> <RotatableBonds>
2

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
1

> <SLogP>
5.54

> <SMR>
91.98

> <TPSA>
20.23

> <Fsp3Carbons>
0.81

> <Sp3Carbons>
17

> <MolecularComplexity>
40

$$$$
Tiprostanide
  NPC     12051113412D          

 41 43  0  0  0  0            999 V2000
    1.4322   -5.8203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461   -5.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601   -5.8162    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5741   -5.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -5.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0020   -5.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -5.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300   -5.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702   -5.6532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7190   -5.4071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7307   -4.5803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0548   -4.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5457   -4.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447   -4.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587   -4.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8726   -4.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866   -4.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006   -4.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0146   -4.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7285   -4.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4425   -4.5636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1565   -4.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -3.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885   -6.3632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171   -6.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446   -6.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7267   -3.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8710   -4.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5845   -4.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5840   -3.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8640   -2.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1534   -3.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942   -2.9060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0082   -3.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7222   -2.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100   -4.1461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4404   -3.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1538   -2.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1496   -2.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4260   -1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7155   -2.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0  0  0  0
  1  2  1  0  0  0  0
 21 22  1  0  0  0  0
 10 11  1  0  0  0  0
 12 23  2  0  0  0  0
 11 12  1  0  0  0  0
  9 24  1  6  0  0  0
 10  1  1  1  0  0  0
 12 13  1  0  0  0  0
  3 25  1  4  0  0  0
 13  9  1  0  0  0  0
  3 26  1  4  0  0  0
  6  7  1  0  0  0  0
 20 27  2  0  0  0  0
 11 14  1  6  0  0  0
 22 28  2  0  0  0  0
  3  4  1  0  0  0  0
 28 29  1  0  0  0  0
 14 15  1  0  0  0  0
 29 30  2  0  0  0  0
  7  8  1  0  0  0  0
 30 31  1  0  0  0  0
 15 16  1  0  0  0  0
 31 32  2  0  0  0  0
 32 22  1  0  0  0  0
  9 10  1  0  0  0  0
 30 33  1  0  0  0  0
 16 17  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 17 18  1  0  0  0  0
 34 36  2  0  0  0  0
  4  5  1  0  0  0  0
 35 37  2  0  0  0  0
 18 19  1  0  0  0  0
 37 38  1  0  0  0  0
  2  3  1  0  0  0  0
 38 39  2  0  0  0  0
 19 20  1  0  0  0  0
 39 40  1  0  0  0  0
  5  6  1  0  0  0  0
 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
M  END
>  <Name>
Tiprostanide

> <MolecularFormula>
C33H45NO6S

> <MolecularWeight>
583.78

> <ExactMass>
583.2968

> <HeavyAtoms>
41

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
579.07

> <RotatableBonds>
18

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
7

> <SLogP>
7.71

> <SMR>
166.33

> <TPSA>
112.93

> <Fsp3Carbons>
0.55

> <Sp3Carbons>
18

> <MolecularComplexity>
63

$$$$
Oxitropium
  NPC     12051113412D          

 24 27  0  0  1  0            999 V2000
    0.3051    1.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.0605   -0.5572    0.0000 C   0  0  1  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
    2.1275   -1.3591    0.0000 C   0  0  1  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  1  0  0  0  0  0  0  0  0  0
    0.8432   -2.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248   -1.2143    0.0000 C   0  0  1  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
    2.1261   -2.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011   -2.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -3.5029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3629   -3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747   -4.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247   -4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365   -4.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233   -5.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983   -5.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -4.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997   -4.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 12 11  1  6  0  0  0
  5 12  1  0  0  0  0
 10 12  1  0  0  0  0
  7 13  1  6  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
 17 18  1  0  0  0  0
 16 19  1  6  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
M  CHG  1   3   1
M  END
>  <Name>
Oxitropium

> <MolecularFormula>
C19H26NO4+

> <MolecularWeight>
332.41

> <ExactMass>
332.1862

> <HeavyAtoms>
24

> <Rings>
4

> <AromaticRings>
1

> <MolecularVolume>
313.84

> <RotatableBonds>
6

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
5

> <SLogP>
3.45

> <SMR>
91.89

> <TPSA>
59.06

> <Fsp3Carbons>
0.63

> <Sp3Carbons>
12

> <MolecularComplexity>
69

$$$$
Buprenorphine
  NPC     12051113412D          

 37 43  0  0  0  0            999 V2000
    6.4571  -11.0987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8731  -10.3889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8541  -11.8057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6113  -11.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0138  -10.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299   -9.6764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6918  -10.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4415  -10.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6836  -11.8057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0845  -12.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2387  -11.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2333  -10.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8289   -8.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0881   -8.7925    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    5.6032   -9.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0970  -11.0959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2892  -11.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3545  -12.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984  -11.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3712  -10.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7325   -8.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6789  -11.4821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8658  -12.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9551  -11.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0422  -12.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5702   -8.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9944  -10.7941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3887  -11.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3798  -12.2436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2310   -8.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4540   -8.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5756  -10.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3397  -10.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6117  -10.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0309  -12.2299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1886   -9.7063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3009  -10.6364    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  6  0  0  0
  4 11  1  0  0  0  0
  4 12  2  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  1  0  0  0  0
  9 18  1  1  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 22 16  1  6  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  1  0  0  0
 22 28  1  6  0  0  0
 22 29  1  1  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 27 34  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
 14 13  1  1  0  0  0
 20 24  2  0  0  0  0
 30 31  1  0  0  0  0
  3 35  1  1  0  0  0
  6 36  1  6  0  0  0
 16 37  1  1  0  0  0
M  END
>  <Name>
Buprenorphine

> <MolecularFormula>
C29H41NO4

> <MolecularWeight>
467.64

> <ExactMass>
467.3036

> <HeavyAtoms>
34

> <Rings>
8

> <AromaticRings>
1

> <MolecularVolume>
447.28

> <RotatableBonds>
5

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
5

> <SLogP>
6.13

> <SMR>
133.23

> <TPSA>
64.23

> <Fsp3Carbons>
0.79

> <Sp3Carbons>
23

> <MolecularComplexity>
65

$$$$
Stenbolone
  NPC     12051113412D          

 26 29  0  0  1  0            999 V2000
    1.6632   -0.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549   -0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195   -0.5357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9258    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129   -1.3950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9154   -2.0549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6571   -1.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3979   -1.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847   -0.5300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3156    0.2894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0991   -0.1176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1532   -0.8366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8797   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3612    0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8797    0.9589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1360    1.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0991    0.7074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0991    1.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847    1.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6702    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6702   -0.1176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6615   -0.8855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412   -1.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659   -1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 12 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
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
  4 22  1  0  0  0  0
 10 22  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Name>
Stenbolone

> <MolecularFormula>
C20H30O2

> <MolecularWeight>
302.45

> <ExactMass>
302.2246

> <HeavyAtoms>
22

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
317.42

> <RotatableBonds>
0

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
2

> <SLogP>
4.41

> <SMR>
87.78

> <TPSA>
37.30

> <Fsp3Carbons>
0.85

> <Sp3Carbons>
17

> <MolecularComplexity>
40

$$$$
Moctamide
  NPC     12051113412D          

 35 36  0  0  0  0            999 V2000
   -2.5387   -6.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247   -6.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065   -6.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930   -6.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3972   -7.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -8.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313   -7.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131   -8.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271   -7.8245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7411   -8.2378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551   -7.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691   -8.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830   -7.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5970   -8.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3110   -7.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0250   -8.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7389   -7.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4529   -8.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229   -6.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025   -6.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2980   -5.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124   -5.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -5.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339   -6.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509   -7.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1669   -7.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9936   -7.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7076   -8.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4216   -7.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2483   -7.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9622   -8.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6762   -7.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3902   -8.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1042   -7.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8181   -8.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 19  1  1  0  0  0
  4  5  2  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
  2  3  2  0  0  0  0
 21 22  2  0  0  0  0
 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
  5  6  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  2  0  0  0  0
  1  2  1  0  0  0  0
 18 26  1  0  0  0  0
 12 13  1  0  0  0  0
 26 27  2  0  0  0  0
  6  7  2  0  0  0  0
 27 28  1  0  0  0  0
 13 14  1  0  0  0  0
 28 29  1  0  0  0  0
  7  2  1  0  0  0  0
 29 30  2  0  0  0  0
 14 15  1  0  0  0  0
 30 31  1  0  0  0  0
  3  4  1  0  0  0  0
 31 32  1  0  0  0  0
 15 16  1  0  0  0  0
 32 33  1  0  0  0  0
  5  8  1  0  0  0  0
 33 34  1  0  0  0  0
 16 17  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Name>
Moctamide

> <MolecularFormula>
C33H47NO

> <MolecularWeight>
473.73

> <ExactMass>
473.3658

> <HeavyAtoms>
35

> <Rings>
2

> <AromaticRings>
2

> <MolecularVolume>
528.97

> <RotatableBonds>
18

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
2

> <SLogP>
9.21

> <SMR>
151.57

> <TPSA>
29.10

> <Fsp3Carbons>
0.48

> <Sp3Carbons>
16

> <MolecularComplexity>
45

$$$$
Niguldipine
  NPC     12051113412D          

 45 49  0  0  0  0            999 V2000
   -4.9931   -1.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2840   -1.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2945   -0.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0142   -0.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5854   -0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5959    0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3156    1.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868    1.2391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    0.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580    1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1566    0.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8657   -0.4108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8551   -1.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354   -1.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249   -2.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8340   -2.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5537   -2.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5643   -1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2629   -2.9039    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.9825   -2.5005    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2523   -3.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369   -0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263   -1.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277    0.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080   -0.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011    0.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208   -0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299    0.0657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194    0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285    1.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5482    0.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587    0.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496   -0.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715    0.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286    1.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6519    1.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0182    0.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5611    0.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7378    0.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954    1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209    2.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681    3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5898    3.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0643    2.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7171    1.7308    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 11 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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 34 39  2  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 40 45  2  0  0  0  0
M  CHG  2  19   1  20  -1
M  END
>  <Name>
Niguldipine

> <MolecularFormula>
C36H39N3O6

> <MolecularWeight>
609.71

> <ExactMass>
609.2839

> <HeavyAtoms>
45

> <Rings>
5

> <AromaticRings>
3

> <MolecularVolume>
585.64

> <RotatableBonds>
12

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
9

> <SLogP>
7.16

> <SMR>
173.26

> <TPSA>
111.01

> <Fsp3Carbons>
0.33

> <Sp3Carbons>
12

> <MolecularComplexity>
67

$$$$
Nalfurafine
  NPC     12051113412D          

 36 42  0  0  0  0            999 V2000
   -1.2145   -2.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168   -3.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906   -4.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621   -4.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904   -2.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403   -3.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220   -1.9206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0027   -1.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528   -2.6222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8564   -3.3418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2790   -4.0410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0998   -4.0268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4962   -3.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718   -2.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4926   -4.5663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271   -1.2021    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.0243   -1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326   -2.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257   -2.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -4.6081    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.3717   -4.8519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400   -0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2372   -0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362   -0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8191    0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823   -4.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797   -5.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3977   -4.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820   -4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957   -4.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4095   -4.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4992   -5.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3057   -5.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7191   -5.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678   -4.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3934   -3.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6 10  1  0  0  0  0
 16 17  1  0  0  0  0
  9  7  1  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  1  0  0  0
  7  8  1  0  0  0  0
  9 19  1  1  0  0  0
  9 10  1  0  0  0  0
 12 20  1  1  0  0  0
  4  6  1  0  0  0  0
 11 21  1  1  0  0  0
  5  1  1  0  0  0  0
 16 22  1  0  0  0  0
  5  6  2  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 23 25  1  0  0  0  0
  2  3  1  0  0  0  0
  1  2  2  0  0  0  0
  3 26  1  0  0  0  0
  9 14  1  0  0  0  0
 20 27  1  0  0  0  0
 10 11  1  0  0  0  0
 20 28  1  0  0  0  0
 11 12  1  0  0  0  0
 28 29  1  0  0  0  0
 12 13  1  0  0  0  0
 29 30  2  0  0  0  0
 13 14  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
  3  4  2  0  0  0  0
  4 15  1  0  0  0  0
 11 15  1  0  0  0  0
  5  8  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 31  1  0  0  0  0
  7 16  1  1  0  0  0
 28 36  2  0  0  0  0
M  END
>  <Name>
Nalfurafine

> <MolecularFormula>
C28H32N2O5

> <MolecularWeight>
476.56

> <ExactMass>
476.2311

> <HeavyAtoms>
35

> <Rings>
7

> <AromaticRings>
2

> <MolecularVolume>
432.11

> <RotatableBonds>
5

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
7

> <SLogP>
4.80

> <SMR>
132.12

> <TPSA>
88.45

> <Fsp3Carbons>
0.54

> <Sp3Carbons>
15

> <MolecularComplexity>
70

$$$$
Detorubicin
  NPC     12051113412D          

 48 52  0  0  0  0            999 V2000
   -3.8929   -4.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1367   -3.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5760   -2.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198   -1.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6243   -1.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1850   -2.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9894   -2.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5030   -0.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547   -1.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8941   -0.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896   -1.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8458   -1.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289   -0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -0.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289    0.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855    0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855    1.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289    1.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289    2.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434    3.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434    4.0419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    2.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724    3.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    1.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724    1.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434    1.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000    0.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000   -0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855   -0.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -0.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -1.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3289   -0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3289    0.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145    0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145    1.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0434    0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0434    1.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7579    0.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724    0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724    1.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7579    1.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1868    0.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1868   -0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724   -0.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7579   -0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0434   -0.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0434   -1.7331    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
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 19 27  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 14 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  2  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 39 46  1  0  0  0  0
 46 47  2  0  0  0  0
 33 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Name>
Detorubicin

> <MolecularFormula>
C33H39NO14

> <MolecularWeight>
673.66

> <ExactMass>
673.2371

> <HeavyAtoms>
48

> <Rings>
5

> <AromaticRings>
1

> <MolecularVolume>
614.42

> <RotatableBonds>
12

> <HydrogenBondDonors>
5

> <HydrogenBondAcceptors>
15

> <SLogP>
3.89

> <SMR>
169.53

> <TPSA>
232.67

> <Fsp3Carbons>
0.52

> <Sp3Carbons>
17

> <MolecularComplexity>
65

$$$$
Ropizine
  NPC     12051113412D          

 28 31  0  0  0  0            999 V2000
    0.9876   -0.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876   -1.6002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997   -2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117   -1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117   -0.7751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997   -0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767   -2.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779   -2.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630   -3.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1464   -2.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493   -2.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8648   -1.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2961   -1.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375   -1.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750   -2.0169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211   -0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170    0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337   -0.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318    0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280    1.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    2.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959    1.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033    0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -1.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417   -2.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2562   -1.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2545   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423   -0.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  1  0  0  0  0
  1  2  1  0  0  0  0
 14 15  2  0  0  0  0
 15  2  1  0  0  0  0
  7  8  2  0  0  0  0
  5 16  1  0  0  0  0
  1  6  1  0  0  0  0
 16 17  1  0  0  0  0
  8  9  1  0  0  0  0
 16 18  1  0  0  0  0
  2  3  1  0  0  0  0
 17 19  2  0  0  0  0
  9 10  2  0  0  0  0
 19 20  1  0  0  0  0
  3  4  1  0  0  0  0
 20 21  2  0  0  0  0
 10 11  1  0  0  0  0
 21 22  1  0  0  0  0
  4  5  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 11 12  2  0  0  0  0
 18 24  2  0  0  0  0
 12  7  1  0  0  0  0
 24 25  1  0  0  0  0
  5  6  1  0  0  0  0
 25 26  2  0  0  0  0
  7 13  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 18  1  0  0  0  0
M  END
>  <Name>
Ropizine

> <MolecularFormula>
C24H26N4

> <MolecularWeight>
370.49

> <ExactMass>
370.2157

> <HeavyAtoms>
28

> <Rings>
4

> <AromaticRings>
3

> <MolecularVolume>
359.22

> <RotatableBonds>
5

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
4

> <SLogP>
5.27

> <SMR>
116.40

> <TPSA>
31.73

> <Fsp3Carbons>
0.25

> <Sp3Carbons>
6

> <MolecularComplexity>
48

$$$$
Sildenafil
  NPC     12051113412D          

 33 36  0  0  0  0            999 V2000
    4.2577   -1.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027   -1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958   -0.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408   -0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258    0.4722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408    1.1396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958    1.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    0.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -0.3528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273    0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273    0.8847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417    1.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417    2.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128   -0.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017    0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4161   -0.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4161   -1.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017   -1.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128   -1.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273   -1.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273   -2.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -2.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1306    0.0597    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5431   -0.6548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181    0.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451    0.4722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451    1.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5596    1.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2740    1.2972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9885    1.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2740    0.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5596    0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
M  END
>  <Name>
Sildenafil

> <MolecularFormula>
C22H30N6O4S

> <MolecularWeight>
474.58

> <ExactMass>
474.2049

> <HeavyAtoms>
33

> <Rings>
4

> <AromaticRings>
3

> <MolecularVolume>
408.21

> <RotatableBonds>
6

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
10

> <SLogP>
4.86

> <SMR>
128.52

> <TPSA>
113.42

> <Fsp3Carbons>
0.50

> <Sp3Carbons>
11

> <MolecularComplexity>
95

$$$$
Carumonam
  NPC     12051113412D          

 30 31  0  0  1  0            999 V2000
    2.3472    2.1676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0617    1.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762    2.1676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0617    0.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762   -0.3074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3595   -0.8908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1845   -0.8908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5970   -0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845    0.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220   -0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8345    0.5381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220    1.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5970    1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845    1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5970    2.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3595    1.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8345   -0.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6550   -0.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8265   -1.7840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1121   -2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0258   -3.0170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990   -1.6445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762   -1.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762   -2.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -0.8908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3678   -0.8908    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428   -0.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3678   -0.0658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3678   -1.7158    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
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 18 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  6 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
 27 30  2  0  0  0  0
M  END
>  <Name>
Carumonam

> <MolecularFormula>
C12H14N6O10S2

> <MolecularWeight>
466.40

> <ExactMass>
466.0213

> <HeavyAtoms>
30

> <Rings>
2

> <AromaticRings>
1

> <MolecularVolume>
352.98

> <RotatableBonds>
10

> <HydrogenBondDonors>
5

> <HydrogenBondAcceptors>
16

> <SLogP>
-0.48

> <SMR>
98.21

> <TPSA>
253.90

> <Fsp3Carbons>
0.33

> <Sp3Carbons>
4

> <MolecularComplexity>
84

$$$$
Oxametacin
  NPC     12051113412D          

 26 28  0  0  0  0            999 V2000
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    3.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    4.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    4.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097    5.4274    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606    3.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -1.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -0.3707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126   -0.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Name>
Oxametacin

> <MolecularFormula>
C19H17ClN2O4

> <MolecularWeight>
372.80

> <ExactMass>
372.0877

> <HeavyAtoms>
26

> <Rings>
3

> <AromaticRings>
3

> <MolecularVolume>
316.09

> <RotatableBonds>
4

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
6

> <SLogP>
3.52

> <SMR>
97.90

> <TPSA>
80.56

> <Fsp3Carbons>
0.16

> <Sp3Carbons>
3

> <MolecularComplexity>
73

$$$$
Tenoxicam
  NPC     12051113412D          

 22 24  0  0  0  0            999 V2000
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505    3.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251    3.0764    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  3 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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Name>
Tenoxicam

> <MolecularFormula>
C13H11N3O4S2

> <MolecularWeight>
337.37

> <ExactMass>
337.0191

> <HeavyAtoms>
22

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
261.28

> <RotatableBonds>
2

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
7

> <SLogP>
2.72

> <SMR>
81.73

> <TPSA>
99.60

> <Fsp3Carbons>
0.08

> <Sp3Carbons>
1

> <MolecularComplexity>
83

$$$$
Clofarabine
  NPC     12051113412D          

 20 22  0  0  1  0            999 V2000
    1.1006   -2.7163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1006   -1.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150   -1.4788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150   -0.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295   -0.2413    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1006   -0.2413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861   -0.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3985   -0.3989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8835   -1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3985   -1.7337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861   -1.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6535    0.3858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1686    1.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6535    1.7206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3985    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084    2.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381    1.4657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1055    1.9506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381    0.6407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1055    0.1558    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  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  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  1  0  0  0
M  END
>  <Name>
Clofarabine

> <MolecularFormula>
C10H11ClFN5O3

> <MolecularWeight>
303.68

> <ExactMass>
303.0534

> <HeavyAtoms>
20

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
214.77

> <RotatableBonds>
2

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
8

> <SLogP>
0.79

> <SMR>
68.67

> <TPSA>
121.38

> <Fsp3Carbons>
0.50

> <Sp3Carbons>
5

> <MolecularComplexity>
71

$$$$
Clindamycin
  NPC     12051113412D          

 33 34  0  0  0  0            999 V2000
   -4.8862   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6313   -1.0677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8062   -1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5513   -0.2832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1162   -1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7806   -2.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2655   -3.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188    1.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667   -0.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414   -2.1149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6730   -1.7024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6730   -0.8774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1974    0.4816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4128    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730   -3.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414   -0.4649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2188    0.2018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1536   -0.5803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5952    0.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721    0.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875   -0.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875   -2.1149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   -0.8774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164   -1.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8165   -2.1149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414   -2.9399    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559   -1.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   -1.7024    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105    1.0337    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690   -0.3253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7559   -0.8774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9523    0.2580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559   -0.0524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  0  0  0  0
 17  4  1  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
  2  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
 17  8  1  0  0  0  0
  4  9  1  6  0  0  0
  9 19  2  0  0  0  0
  9 18  1  0  0  0  0
 18 30  1  0  0  0  0
 30 13  1  0  0  0  0
 30 31  1  0  0  0  0
 16 31  1  0  0  0  0
 31 27  1  0  0  0  0
 16 12  1  0  0  0  0
 27 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  1  0  0  0
 10 26  1  1  0  0  0
 26 15  1  0  0  0  0
 11 22  1  1  0  0  0
 22 28  1  0  0  0  0
 28 25  1  0  0  0  0
 28 23  1  0  0  0  0
 28 24  2  0  0  0  0
 12 21  1  6  0  0  0
 16 20  1  6  0  0  0
 30 32  1  1  0  0  0
 31 33  1  1  0  0  0
M  END
>  <Name>
Clindamycin

> <MolecularFormula>
C18H34ClN2O8PS

> <MolecularWeight>
504.96

> <ExactMass>
504.1462

> <HeavyAtoms>
31

> <Rings>
2

> <AromaticRings>
0

> <MolecularVolume>
438.47

> <RotatableBonds>
9

> <HydrogenBondDonors>
5

> <HydrogenBondAcceptors>
10

> <SLogP>
3.42

> <SMR>
122.10

> <TPSA>
150.86

> <Fsp3Carbons>
0.94

> <Sp3Carbons>
17

> <MolecularComplexity>
79

$$$$
Ranitidine
  NPC     12051113412D          

 21 21  0  0  0  0            999 V2000
   -3.2755   -1.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097   -0.8248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986   -0.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4534    0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193   -0.1587    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.0303   -0.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8740    0.1743    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0328    0.4825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780    0.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6122    0.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426    0.3035    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    0.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632    0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -0.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582   -0.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912    0.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976    0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517   -0.1145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993   -0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0581    0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763    0.8725    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
  4  3  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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 13 21  1  0  0  0  0
M  CHG  2   5   1   7  -1
M  END
>  <Name>
Ranitidine

> <MolecularFormula>
C13H22N4O3S

> <MolecularWeight>
314.40

> <ExactMass>
314.1413

> <HeavyAtoms>
21

> <Rings>
1

> <AromaticRings>
1

> <MolecularVolume>
288.52

> <RotatableBonds>
10

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
7

> <SLogP>
2.03

> <SMR>
85.38

> <TPSA>
83.58

> <Fsp3Carbons>
0.54

> <Sp3Carbons>
7

> <MolecularComplexity>
69

$$$$
Tinofedrine
  NPC     12051113412D          

 24 26  0  0  0  0            999 V2000
    5.2112   -0.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7946   -0.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915   -0.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8050    0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2217    0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247    0.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4143   -0.4041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8309    0.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008   -1.2009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7528   -1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938   -1.3725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348   -0.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    0.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758   -0.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402   -1.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803   -1.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518   -0.3498    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665    0.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963    0.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771    1.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    1.5986    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  6  0  0  0
  1  7  1  0  0  0  0
  9 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 14 16  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
 20 24  1  0  0  0  0
 14 21  1  0  0  0  0
 11 12  1  0  0  0  0
  9 11  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Name>
Tinofedrine

> <MolecularFormula>
C20H21NOS2

> <MolecularWeight>
355.52

> <ExactMass>
355.1065

> <HeavyAtoms>
24

> <Rings>
3

> <AromaticRings>
3

> <MolecularVolume>
320.47

> <RotatableBonds>
7

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
2

> <SLogP>
5.52

> <SMR>
105.59

> <TPSA>
32.26

> <Fsp3Carbons>
0.20

> <Sp3Carbons>
4

> <MolecularComplexity>
48

$$$$
Isospaglumic acid
  NPC     12051113412D          

 21 20  0  0  1  0            999 V2000
   -2.5333    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043    0.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3331    1.5499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3034    0.5591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746   -0.2335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6466   -0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4475   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763    0.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195   -1.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2738   -0.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449   -1.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983    0.1628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991   -0.0354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6712    0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440    0.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    1.7480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449    0.7572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3279   -0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7559   -1.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1288   -1.0262    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
  5  4  1  6  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
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Name>
Isospaglumic acid

> <MolecularFormula>
C11H16N2O8

> <MolecularWeight>
304.25

> <ExactMass>
304.0907

> <HeavyAtoms>
21

> <Rings>
0

> <AromaticRings>
0

> <MolecularVolume>
277.98

> <RotatableBonds>
9

> <HydrogenBondDonors>
5

> <HydrogenBondAcceptors>
10

> <SLogP>
-1.03

> <SMR>
67.32

> <TPSA>
170.10

> <Fsp3Carbons>
0.55

> <Sp3Carbons>
6

> <MolecularComplexity>
41

$$$$
Anagestone acetate
  NPC     12051113412D          

 27 30  0  0  0  0            999 V2000
   -0.8930   -2.0226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1898   -1.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2117   -0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916   -0.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497    0.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    0.7651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4697    0.4894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3891    1.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555    0.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588    0.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369   -0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401   -0.8045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6620    0.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653   -0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686   -0.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467   -1.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215   -2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182   -1.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    1.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762    0.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3907    1.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762   -0.0599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    1.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328    2.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710   -2.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  1 19  1  0  0  0  0
 13 19  1  0  0  0  0
  7 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  7 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  1 27  1  6  0  0  0
M  END
>  <Name>
Anagestone acetate

> <MolecularFormula>
C24H36O3

> <MolecularWeight>
372.54

> <ExactMass>
372.2664

> <HeavyAtoms>
27

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
392.77

> <RotatableBonds>
3

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
3

> <SLogP>
5.76

> <SMR>
106.56

> <TPSA>
43.37

> <Fsp3Carbons>
0.83

> <Sp3Carbons>
20

> <MolecularComplexity>
38

$$$$
Darunavir
  NPC     12051113412D          

 38 41  0  0  1  0            999 V2000
    1.4560   -3.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490   -3.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970   -3.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3941   -2.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461   -1.7016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912   -0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158   -0.7454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6678   -1.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707    0.0392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1813    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784    2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    2.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5835    3.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355    2.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8806    1.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777    0.2107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326    0.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480    1.2503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396    1.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946    1.9515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0096    2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946    3.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792    3.0314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0638    3.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5487    2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792    2.2064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7531   -1.8731    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9246   -1.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816   -2.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601   -2.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -2.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810   -2.5592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191   -1.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121   -1.4315    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  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
  9 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 21 28  1  0  0  0  0
 24 28  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 32 38  2  0  0  0  0
M  END
>  <Name>
Darunavir

> <MolecularFormula>
C27H37N3O7S

> <MolecularWeight>
547.66

> <ExactMass>
547.2352

> <HeavyAtoms>
38

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
498.98

> <RotatableBonds>
12

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
10

> <SLogP>
5.74

> <SMR>
145.65

> <TPSA>
144.56

> <Fsp3Carbons>
0.52

> <Sp3Carbons>
14

> <MolecularComplexity>
90

$$$$
Ciprostene
  NPC     12051113412D          

 30 31  0  0  0  0            999 V2000
    7.9685    1.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2540    0.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5395    1.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8251    0.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    1.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9685    1.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6830    0.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    1.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961    0.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3098   -0.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029   -0.2451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9509   -0.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972   -0.5227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2834    0.2979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0904    0.4694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9154   -0.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703    0.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857    0.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726    1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5243    0.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077    1.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942    2.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776    2.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640    3.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861    1.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -0.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779    1.1839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972   -1.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865    0.0844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591    0.3501    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
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  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
  8 15  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  1  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  6  0  0  0
 14 17  1  1  0  0  0
 13 26  1  6  0  0  0
  5  9  2  0  0  0  0
 15 27  1  1  0  0  0
 13 28  1  1  0  0  0
 14 29  1  6  0  0  0
 19 30  1  1  0  0  0
M  END
>  <Name>
Ciprostene

> <MolecularFormula>
C22H36O4

> <MolecularWeight>
364.52

> <ExactMass>
364.2614

> <HeavyAtoms>
26

> <Rings>
2

> <AromaticRings>
0

> <MolecularVolume>
391.68

> <RotatableBonds>
10

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
4

> <SLogP>
5.03

> <SMR>
104.83

> <TPSA>
77.76

> <Fsp3Carbons>
0.77

> <Sp3Carbons>
17

> <MolecularComplexity>
40

$$$$
Inogatran
  NPC     12051113412D          

 31 32  0  0  0  0            999 V2000
    1.1667   -3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787   -4.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907   -3.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787   -3.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3000   -3.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958   -2.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125   -3.4375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7250   -3.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208   -2.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4350   -1.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4329   -0.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7181   -0.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039   -0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0044   -1.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083   -4.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208   -4.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333   -4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292   -3.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1458   -4.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708   -2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833   -1.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -1.7958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4458   -2.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708   -1.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792   -2.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -1.8208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4042   -2.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208   -1.8333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083   -3.0625    0.0000 N   0  0  0  0  0  0  0  0  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
  7  8  2  0  0  0  0
  9 17  1  1  0  0  0
  1  6  1  0  0  0  0
 17 18  1  0  0  0  0
  7  9  1  0  0  0  0
 18 19  1  0  0  0  0
  2  3  1  0  0  0  0
 19 20  2  0  0  0  0
  9 10  1  0  0  0  0
 19 21  1  0  0  0  0
  3  4  1  0  0  0  0
  6 22  1  1  0  0  0
 10 11  1  0  0  0  0
 22 23  2  0  0  0  0
 11 12  1  0  0  0  0
 22 24  1  0  0  0  0
  4  5  1  0  0  0  0
 24 25  1  0  0  0  0
  5  6  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5  7  1  0  0  0  0
 27 28  1  0  0  0  0
  1  2  1  0  0  0  0
 28 29  1  0  0  0  0
 11 16  1  0  0  0  0
 29 30  1  0  0  0  0
 12 13  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Name>
Inogatran

> <MolecularFormula>
C21H38N6O4

> <MolecularWeight>
438.56

> <ExactMass>
438.2955

> <HeavyAtoms>
31

> <Rings>
2

> <AromaticRings>
0

> <MolecularVolume>
437.74

> <RotatableBonds>
12

> <HydrogenBondDonors>
6

> <HydrogenBondAcceptors>
10

> <SLogP>
2.08

> <SMR>
120.50

> <TPSA>
160.64

> <Fsp3Carbons>
0.81

> <Sp3Carbons>
17

> <MolecularComplexity>
60

$$$$
Ouabain
  NPC     12051113412D          

 43 48  0  0  0  0            999 V2000
   -0.2327    0.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4863    0.6113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2327   -0.6460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9416    0.6113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1806    1.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1916    0.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4863    1.4070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4863   -1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9416   -1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -1.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660    1.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234    1.8723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9037    0.6113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1916   -0.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1916    1.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563    2.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605   -0.6460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9037    1.4070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6958    0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975   -0.2153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3623   -1.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958    1.6813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9975    2.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786    1.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765   -2.0565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9633    2.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353   -2.7480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6857   -2.0668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7410    3.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694    2.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556   -3.4842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6223   -2.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993   -2.7896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4460    3.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0716    3.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6823   -3.4947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4353   -4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9155   -2.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773    3.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0750   -4.2140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863   -0.2137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1916    1.0125    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  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
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  6  0  0  0
  9 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  1  0  0  0
 18 22  1  1  0  0  0
 19 23  1  0  0  0  0
 19 24  1  1  0  0  0
 20 25  1  0  0  0  0
 26 22  1  1  0  0  0
 23 27  1  1  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  6  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  6  0  0  0
 34 39  1  6  0  0  0
 36 40  2  0  0  0  0
 37 41  1  1  0  0  0
  8 15  1  0  0  0  0
 11 18  1  0  0  0  0
 16 19  1  0  0  0  0
 23 25  1  0  0  0  0
 34 37  1  0  0  0  0
 35 36  1  0  0  0  0
  2 42  1  6  0  0  0
  6 43  1  1  0  0  0
M  END
>  <Name>
Ouabain

> <MolecularFormula>
C29H44O12

> <MolecularWeight>
584.65

> <ExactMass>
584.2833

> <HeavyAtoms>
41

> <Rings>
6

> <AromaticRings>
0

> <MolecularVolume>
536.30

> <RotatableBonds>
4

> <HydrogenBondDonors>
8

> <HydrogenBondAcceptors>
12

> <SLogP>
1.92

> <SMR>
144.70

> <TPSA>
210.74

> <Fsp3Carbons>
0.90

> <Sp3Carbons>
26

> <MolecularComplexity>
55

$$$$
Desoxycortone
  NPC     12051113412D          

 24 27  0  0  1  0            999 V2000
    0.8476    1.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064    0.5965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1919    1.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226    0.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226   -0.2285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1919   -0.6410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1919   -1.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371   -1.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660   -1.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3805   -1.8785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660   -0.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515   -0.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371   -0.6410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2371    0.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064   -0.2285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6910   -0.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759    0.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910    0.8514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9459    1.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939    2.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529    1.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078    2.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  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  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
  5 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  1  0  0  0
  6 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  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  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Name>
Desoxycortone

> <MolecularFormula>
C21H30O3

> <MolecularWeight>
330.46

> <ExactMass>
330.2195

> <HeavyAtoms>
24

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
340.87

> <RotatableBonds>
2

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
3

> <SLogP>
3.98

> <SMR>
92.78

> <TPSA>
54.37

> <Fsp3Carbons>
0.81

> <Sp3Carbons>
17

> <MolecularComplexity>
44

$$$$
Hydroxyprogesterone caproate
  NPC     12051113412D          

 34 37  0  0  0  0            999 V2000
    0.7956    0.5384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0080    0.2853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2737   -0.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313    0.8398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956    1.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080   -0.5464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7191    0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080    1.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2259    0.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009    1.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    1.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191   -0.9522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4304    0.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974    0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774   -0.5022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304   -0.5464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7191   -1.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -0.9522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4304   -2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813    1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -1.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -0.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -0.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582    2.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840   -0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8054    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840   -1.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3113   -2.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080   -1.2818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425   -1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191   -0.1272    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  1  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
  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  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  1  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
  6  9  1  0  0  0  0
 14 17  1  0  0  0  0
 21 23  1  0  0  0  0
 28 30  1  0  0  0  0
  6 32  1  6  0  0  0
 17 33  1  6  0  0  0
 13 34  1  1  0  0  0
M  END
>  <Name>
Hydroxyprogesterone caproate

> <MolecularFormula>
C27H40O4

> <MolecularWeight>
428.60

> <ExactMass>
428.2927

> <HeavyAtoms>
31

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
450.82

> <RotatableBonds>
7

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
4

> <SLogP>
6.26

> <SMR>
120.87

> <TPSA>
60.44

> <Fsp3Carbons>
0.81

> <Sp3Carbons>
22

> <MolecularComplexity>
39

$$$$
Triclabendazole
  NPC     12051113412D          

 21 23  0  0  0  0            999 V2000
    3.5136   -0.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011   -0.9769    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761   -0.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7912   -0.3094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066   -0.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921   -0.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223   -0.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368   -0.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368    0.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223    1.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658    2.3231    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513    1.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658    0.6731    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223   -1.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368   -1.8019    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2921   -1.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066   -1.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7912   -1.6443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 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
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7 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
  5 20  2  0  0  0  0
 20 21  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Name>
Triclabendazole

> <MolecularFormula>
C14H9Cl3N2OS

> <MolecularWeight>
359.66

> <ExactMass>
357.9501

> <HeavyAtoms>
21

> <Rings>
3

> <AromaticRings>
3

> <MolecularVolume>
257.43

> <RotatableBonds>
3

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
3

> <SLogP>
5.88

> <SMR>
89.35

> <TPSA>
37.91

> <Fsp3Carbons>
0.07

> <Sp3Carbons>
1

> <MolecularComplexity>
61

$$$$
Eprosartan
  NPC     12051113412D          

 30 32  0  0  0  0            999 V2000
   -4.7391   -3.8584    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5629   -3.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7765   -3.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0846   -2.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4434   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527   -2.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818   -3.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467   -3.6370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634   -3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379   -2.3185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321   -1.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6082   -1.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351   -0.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395   -1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098   -2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337   -2.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8067   -0.6756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814   -2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634   -1.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485   -3.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471   -3.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620   -4.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -4.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6361   -1.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330   -2.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0164   -1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465   -2.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8132   -1.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8028   -0.6975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 15 16  1  0  0  0  0
  3  4  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  7  8  1  0  0  0  0
 11 18  2  0  0  0  0
  8  9  2  0  0  0  0
 11 19  1  0  0  0  0
  9 10  1  0  0  0  0
 15 20  1  0  0  0  0
 20 10  1  0  0  0  0
 10  6  1  0  0  0  0
  9 21  1  0  0  0  0
  5  1  1  0  0  0  0
 21 22  1  0  0  0  0
  6  7  2  0  0  0  0
 22 23  1  0  0  0  0
 11 12  1  0  0  0  0
 23 24  1  0  0  0  0
  6 25  1  0  0  0  0
 12 13  2  0  0  0  0
 25 26  2  0  0  0  0
  4  5  2  0  0  0  0
 26 27  1  0  0  0  0
 13 14  1  0  0  0  0
 26 28  1  0  0  0  0
  2  3  2  0  0  0  0
 27 29  1  0  0  0  0
 14 15  2  0  0  0  0
 27 30  2  0  0  0  0
 28  5  1  0  0  0  0
M  END
>  <Name>
Eprosartan

> <MolecularFormula>
C23H24N2O4S

> <MolecularWeight>
424.51

> <ExactMass>
424.1457

> <HeavyAtoms>
30

> <Rings>
3

> <AromaticRings>
3

> <MolecularVolume>
385.95

> <RotatableBonds>
10

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
6

> <SLogP>
4.74

> <SMR>
116.98

> <TPSA>
92.42

> <Fsp3Carbons>
0.26

> <Sp3Carbons>
6

> <MolecularComplexity>
58

$$$$
Nifurfoline
  NPC     12051113412D          

 24 26  0  0  0  0            999 V2000
    6.2729   -0.4099    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.5585   -0.8224    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8440   -0.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5585   -1.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2259   -2.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9710   -2.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1460   -2.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8910   -2.1323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6611   -3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8406   -3.4981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556   -4.1655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106   -4.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431   -5.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431   -6.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757   -4.9502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911   -5.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780   -4.6531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934   -4.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197   -4.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482   -3.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364   -3.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495   -3.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306   -4.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0457   -3.4981    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  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
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 15 23  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
>  <Name>
Nifurfoline

> <MolecularFormula>
C13H15N5O6

> <MolecularWeight>
337.29

> <ExactMass>
337.1022

> <HeavyAtoms>
24

> <Rings>
3

> <AromaticRings>
1

> <MolecularVolume>
277.38

> <RotatableBonds>
5

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
11

> <SLogP>
1.50

> <SMR>
81.61

> <TPSA>
123.80

> <Fsp3Carbons>
0.46

> <Sp3Carbons>
6

> <MolecularComplexity>
74

$$$$
Clometocillin
  NPC     12051113412D          

 28 30  0  0  0  0            999 V2000
    8.9237   -3.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4388   -2.7784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6542   -3.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6542   -3.0334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8292   -3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8292   -3.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2459   -2.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7274   -3.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759   -3.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6636   -1.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0884   -1.3930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4634   -1.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6569   -4.6592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2458   -4.4416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5250   -4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083   -4.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917   -4.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5276   -3.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8065   -5.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875   -5.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0934   -3.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775   -2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610   -3.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6647   -4.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811   -4.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454   -2.7843    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9523   -4.4420    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4388   -4.1132    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  3 13  1  1  0  0  0
  5  6  1  0  0  0  0
  6 14  1  6  0  0  0
  6  3  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5  7  2  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
  1  8  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
  1  9  1  0  0  0  0
 17 21  2  0  0  0  0
 21 22  1  0  0  0  0
  2 10  1  1  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 10 11  1  0  0  0  0
 24 25  2  0  0  0  0
 25 17  1  0  0  0  0
 23 26  1  0  0  0  0
 10 12  2  0  0  0  0
 24 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  3  1  0  0  0  0
  2  4  1  0  0  0  0
 28  1  1  0  0  0  0
  2  1  1  0  0  0  0
M  END
>  <Name>
Clometocillin

> <MolecularFormula>
C17H18Cl2N2O5S

> <MolecularWeight>
433.31

> <ExactMass>
432.0313

> <HeavyAtoms>
27

> <Rings>
3

> <AromaticRings>
1

> <MolecularVolume>
353.72

> <RotatableBonds>
5

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
7

> <SLogP>
3.46

> <SMR>
103.92

> <TPSA>
95.94

> <Fsp3Carbons>
0.47

> <Sp3Carbons>
8

> <MolecularComplexity>
66

$$$$
Hydrocortamate
  NPC     12051113412D          

 37 40  0  0  0  0            999 V2000
    2.5079   -0.7989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5079   -1.6193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3021   -0.5463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7959   -0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046    0.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959   -2.0360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3021   -1.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7909   -1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955    0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045   -0.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -0.7989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0935   -1.6193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7959   -2.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8665    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358    0.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684   -0.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684   -2.0360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0935   -3.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8665    1.2454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684   -2.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -1.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684   -1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6147    1.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -3.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0591   -2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2513    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6147    2.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0591   -2.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9470    1.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779   -3.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5836    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9470    2.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6131    2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865   -2.4029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7884   -1.2054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020   -2.4029    0.0000 H   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
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  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  1  1  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
 26 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  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
 12 35  1  6  0  0  0
  6 36  1  1  0  0  0
  1  2  1  0  0  0  0
  2 37  1  6  0  0  0
  1  3  1  0  0  0  0
M  END
>  <Name>
Hydrocortamate

> <MolecularFormula>
C27H41NO6

> <MolecularWeight>
475.62

> <ExactMass>
475.2934

> <HeavyAtoms>
34

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
479.40

> <RotatableBonds>
8

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
7

> <SLogP>
4.39

> <SMR>
129.79

> <TPSA>
104.14

> <Fsp3Carbons>
0.81

> <Sp3Carbons>
22

> <MolecularComplexity>
59

$$$$
Medrysone
  NPC     12051113412D          

 28 31  0  0  0  0            999 V2000
   -0.3301   -0.0654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3728   -0.4781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0444   -0.4781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3301    0.7570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0843   -0.0654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3728   -1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444   -1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0444    1.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3301   -1.7161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.3301   -2.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759   -1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259    1.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788   -1.7389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534    2.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8487    2.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728    0.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843   -0.8904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301   -0.8904    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
  4 11  1  1  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  0  0  0  0
 14 20  1  6  0  0  0
 15 21  1  0  0  0  0
 17 22  1  1  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
  7 14  1  0  0  0  0
 10 12  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
  2 26  1  1  0  0  0
  5 27  1  6  0  0  0
  1 28  1  6  0  0  0
M  END
>  <Name>
Medrysone

> <MolecularFormula>
C22H32O3

> <MolecularWeight>
344.49

> <ExactMass>
344.2351

> <HeavyAtoms>
25

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
358.17

> <RotatableBonds>
1

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
3

> <SLogP>
4.23

> <SMR>
97.33

> <TPSA>
54.37

> <Fsp3Carbons>
0.82

> <Sp3Carbons>
18

> <MolecularComplexity>
40

$$$$
Desoxycorticosterone acetate
  NPC     12051113412D          

 30 33  0  0  1  0            999 V2000
    3.9131    1.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610    2.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160    3.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541    2.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922    1.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401    1.9357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372    0.5380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7222   -0.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372   -0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4526   -0.5420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2619   -0.9545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2619   -1.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9763   -2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908   -1.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053   -2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1197   -1.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342   -2.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9763   -0.5420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.2619    0.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4526    0.2830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.9763   -1.3670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619   -0.1295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4526   -1.3670    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  6  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 12 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
  8 26  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  1  0  0  0
 23 28  1  6  0  0  0
 12 29  1  1  0  0  0
 11 30  1  6  0  0  0
M  END
>  <Name>
Desoxycorticosterone acetate

> <MolecularFormula>
C23H32O4

> <MolecularWeight>
372.50

> <ExactMass>
372.2301

> <HeavyAtoms>
27

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
381.62

> <RotatableBonds>
4

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
4

> <SLogP>
4.55

> <SMR>
102.33

> <TPSA>
60.44

> <Fsp3Carbons>
0.78

> <Sp3Carbons>
18

> <MolecularComplexity>
40

$$$$
Sitogluside
  NPC     12051113412D          

 44 48  0  0  0  0            999 V2000
   -0.7591   -4.8077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0661   -4.8036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4709   -4.0892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0589   -3.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663   -3.3832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1796   -4.0975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1805   -2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661   -5.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962   -4.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0047   -4.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4833   -5.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7693   -1.9539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048   -3.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203   -4.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084   -2.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957   -2.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4239   -2.8386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4259   -3.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1339   -4.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442   -3.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1297   -2.4241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8397   -2.8376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8441   -1.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1288   -1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540   -1.6108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.3406   -1.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1359   -1.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8707    0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300   -2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  1  0  0  0  0
  6 10  1  6  0  0  0
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 21 24  1  0  0  0  0
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 27 29  1  0  0  0  0
 30 28  1  0  0  0  0
 28 29  1  0  0  0  0
 13 16  1  0  0  0  0
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 17 15  1  0  0  0  0
 15 16  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  1  0  0  0
  1  8  1  1  0  0  0
 25 35  1  1  0  0  0
  1  6  1  0  0  0  0
 21 36  1  6  0  0  0
  3  9  1  1  0  0  0
 26 37  1  6  0  0  0
  2  3  1  0  0  0  0
 22 38  1  1  0  0  0
 17 21  1  0  0  0  0
 29 39  1  6  0  0  0
 18 19  2  0  0  0  0
 33 40  1  1  0  0  0
 19 20  1  0  0  0  0
 32 41  1  0  0  0  0
 20 22  1  0  0  0  0
 40 42  1  0  0  0  0
 26 43  1  0  0  0  0
 25 26  1  0  0  0  0
 27 25  1  0  0  0  0
 43 44  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
>  <Name>
Sitogluside

> <MolecularFormula>
C35H60O6

> <MolecularWeight>
576.85

> <ExactMass>
576.4390

> <HeavyAtoms>
41

> <Rings>
5

> <AromaticRings>
0

> <MolecularVolume>
602.36

> <RotatableBonds>
9

> <HydrogenBondDonors>
4

> <HydrogenBondAcceptors>
6

> <SLogP>
7.85

> <SMR>
164.41

> <TPSA>
101.45

> <Fsp3Carbons>
0.94

> <Sp3Carbons>
33

> <MolecularComplexity>
53

$$$$
Quingestrone
  NPC     12051113412D          

 31 35  0  0  0  0            999 V2000
    1.8512    0.8850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8512    0.0622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6360    1.1393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1259    1.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296    1.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259   -0.3464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6360   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232    0.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    1.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1259   -1.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    2.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 17  1  0  0  0  0
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 15 19  1  1  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
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  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 16 17  2  0  0  0  0
 21 22  1  0  0  0  0
 27 28  1  0  0  0  0
  6 29  1  1  0  0  0
 11 30  1  6  0  0  0
  2 31  1  6  0  0  0
M  END
>  <Name>
Quingestrone

> <MolecularFormula>
C26H38O2

> <MolecularWeight>
382.58

> <ExactMass>
382.2872

> <HeavyAtoms>
28

> <Rings>
5

> <AromaticRings>
0

> <MolecularVolume>
406.22

> <RotatableBonds>
3

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
2

> <SLogP>
6.89

> <SMR>
113.19

> <TPSA>
26.30

> <Fsp3Carbons>
0.81

> <Sp3Carbons>
21

> <MolecularComplexity>
36

$$$$
Clocortolone acetate
  NPC     12051113412D          

 33 36  0  0  0  0            999 V2000
    0.4918   -2.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918   -1.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063   -1.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207   -2.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0642   -1.3851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8488   -1.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3337   -0.9726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.9207   -1.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.1588   -0.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207   -0.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353   -3.8602    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353   -2.2102    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7339    1.8597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308    2.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7443    2.8702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1141    1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3497   -0.9726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642   -2.2102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  1  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  1  0  0  0
  1 22  2  0  0  0  0
 13 23  2  0  0  0  0
 11 24  1  6  0  0  0
 18 25  1  1  0  0  0
  6 26  1  6  0  0  0
 19 27  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 28 29  1  0  0  0  0
 14 28  1  0  0  0  0
  8 32  1  1  0  0  0
  9 33  1  6  0  0  0
M  END
>  <Name>
Clocortolone acetate

> <MolecularFormula>
C24H30ClFO5

> <MolecularWeight>
452.94

> <ExactMass>
452.1766

> <HeavyAtoms>
31

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
426.35

> <RotatableBonds>
4

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
5

> <SLogP>
4.71

> <SMR>
115.08

> <TPSA>
80.67

> <Fsp3Carbons>
0.71

> <Sp3Carbons>
17

> <MolecularComplexity>
48

$$$$
Zorubicin
  NPC     12051113412D          

 48 53  0  0  0  0            999 V2000
    0.2375    0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   -0.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4769    1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4769   -0.5728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9520   -0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6665    0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    1.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1914    0.6647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1914   -0.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4769   -1.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6665   -0.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520   -1.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810    1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9959    0.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521    1.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644   -2.1123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3810   -0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0954    0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810    1.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2397    1.6358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 29 35  1  1  0  0  0
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 31 38  1  0  0  0  0
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 33 40  2  0  0  0  0
 34 41  1  1  0  0  0
 38 42  1  0  0  0  0
 39 43  2  0  0  0  0
 39 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  2  0  0  0  0
 45 47  2  0  0  0  0
  7 12  2  0  0  0  0
  9 10  1  0  0  0  0
 19 25  2  0  0  0  0
 30 34  1  0  0  0  0
 32 37  1  0  0  0  0
 46 47  1  0  0  0  0
 17 48  1  1  0  0  0
M  END
>  <Name>
Zorubicin

> <MolecularFormula>
C34H35N3O10

> <MolecularWeight>
645.66

> <ExactMass>
645.2322

> <HeavyAtoms>
47

> <Rings>
6

> <AromaticRings>
3

> <MolecularVolume>
576.48

> <RotatableBonds>
6

> <HydrogenBondDonors>
6

> <HydrogenBondAcceptors>
13

> <SLogP>
3.68

> <SMR>
169.24

> <TPSA>
212.30

> <Fsp3Carbons>
0.35

> <Sp3Carbons>
12

> <MolecularComplexity>
74

$$$$
Novobiocin
  NPC     12051113412D          

 44 47  0  0  1  0            999 V2000
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 16 40  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Name>
Novobiocin

> <MolecularFormula>
C31H36N2O11

> <MolecularWeight>
612.62

> <ExactMass>
612.2319

> <HeavyAtoms>
44

> <Rings>
4

> <AromaticRings>
3

> <MolecularVolume>
552.37

> <RotatableBonds>
9

> <HydrogenBondDonors>
5

> <HydrogenBondAcceptors>
13

> <SLogP>
5.96

> <SMR>
161.59

> <TPSA>
202.08

> <Fsp3Carbons>
0.39

> <Sp3Carbons>
12

> <MolecularComplexity>
69

$$$$
Mexrenoate
  NPC     12051113412D          

 33 36  0  0  0  0            999 V2000
   -0.7333   -4.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333   -5.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213   -6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213   -4.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911   -4.8181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6876   -5.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3963   -6.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135   -5.6491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4033   -4.4060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1131   -4.8266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1300   -3.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087   -3.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394   -3.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8256   -4.4218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6282   -3.3552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4476   -6.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837   -3.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961   -5.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049   -4.0009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8174   -5.2429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266   -6.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239   -6.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5428   -5.6538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374   -7.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8340   -2.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566   -2.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5264   -2.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550   -1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133   -0.9043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4252   -1.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969   -3.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6058   -4.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019   -4.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  2 16  2  0  0  0  0
  7  8  1  0  0  0  0
  5 17  1  1  0  0  0
  8 10  1  0  0  0  0
  9 18  1  6  0  0  0
  9 10  1  0  0  0  0
 10 19  1  1  0  0  0
  2  3  1  0  0  0  0
 14 20  1  6  0  0  0
  3  6  2  0  0  0  0
  8 21  1  6  0  0  0
  5  4  1  0  0  0  0
 21 22  1  0  0  0  0
  5  6  1  0  0  0  0
 21 23  2  0  0  0  0
  9 12  1  0  0  0  0
 22 24  1  0  0  0  0
 10 14  1  0  0  0  0
 13 25  1  1  0  0  0
 13 11  1  0  0  0  0
 15 26  1  0  0  0  0
 11 12  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
  1  2  1  0  0  0  0
 28 30  1  0  0  0  0
 15 31  1  1  0  0  0
  1  4  1  0  0  0  0
 14 32  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 32 33  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <Name>
Mexrenoate

> <MolecularFormula>
C24H34O6

> <MolecularWeight>
418.52

> <ExactMass>
418.2355

> <HeavyAtoms>
30

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
416.50

> <RotatableBonds>
5

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
6

> <SLogP>
3.80

> <SMR>
109.93

> <TPSA>
100.90

> <Fsp3Carbons>
0.79

> <Sp3Carbons>
19

> <MolecularComplexity>
45

$$$$
Trospium
  NPC     12051113412D          

 29 33  0  0  1  0            999 V2000
    4.4910   -2.3779    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
    3.3643   -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
    2.5393   -2.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    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
    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  3  0  0  0  0  0  0  0  0  0  0
   -0.3193   -0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796    0.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406    1.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459    0.6316    0.0000 C   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
    3.0612   -3.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -4.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455   -4.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315   -4.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323   -3.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471   -2.7883    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
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
  2 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  13   1
M  END
>  <Name>
Trospium

> <MolecularFormula>
C25H30NO3+

> <MolecularWeight>
392.51

> <ExactMass>
392.2226

> <HeavyAtoms>
29

> <Rings>
5

> <AromaticRings>
2

> <MolecularVolume>
377.67

> <RotatableBonds>
5

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
4

> <SLogP>
5.20

> <SMR>
113.55

> <TPSA>
46.53

> <Fsp3Carbons>
0.48

> <Sp3Carbons>
12

> <MolecularComplexity>
54

$$$$
Calcipotriol
  NPC     12051113412D          

 30 33  0  0  1  0            999 V2000
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8194    1.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354    3.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507    3.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5549    0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -4.8229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4990   -5.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -4.8229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6411   -5.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
 10  2  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 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  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Name>
Calcipotriol

> <MolecularFormula>
C27H40O3

> <MolecularWeight>
412.60

> <ExactMass>
412.2977

> <HeavyAtoms>
30

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
442.03

> <RotatableBonds>
5

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
3

> <SLogP>
5.95

> <SMR>
123.30

> <TPSA>
60.69

> <Fsp3Carbons>
0.70

> <Sp3Carbons>
19

> <MolecularComplexity>
42

$$$$
Nandrolone decanoate
  NPC     12051113412D          

 35 38  0  0  0  0            999 V2000
    3.5053   -0.5753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8817   -1.0091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5417    0.1431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3914   -0.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -0.6519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8817   -1.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598    0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3622    0.5114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3301    1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690   -0.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705   -1.0638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1853    0.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071   -2.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3248    1.4297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4851   -1.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705   -0.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960   -2.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776   -1.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776   -1.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225   -2.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -1.5233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817   -0.0465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -1.6874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705    0.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1156    1.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9086    1.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7017    1.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4948    1.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2879    1.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0810    1.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8741    1.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6672    1.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4603    1.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2534    1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122    2.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  1  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
 13 15  1  0  0  0  0
 18 19  1  0  0  0  0
  1 21  1  6  0  0  0
  2 22  1  1  0  0  0
  5 23  1  6  0  0  0
 11 24  1  1  0  0  0
 14 25  1  0  0  0  0
  1  2  1  0  0  0  0
 25 26  1  0  0  0  0
  1  3  1  0  0  0  0
 26 27  1  0  0  0  0
  1  4  1  0  0  0  0
 27 28  1  0  0  0  0
  2  5  1  0  0  0  0
 28 29  1  0  0  0  0
  2  6  1  0  0  0  0
 29 30  1  0  0  0  0
  3  7  1  0  0  0  0
 30 31  1  0  0  0  0
  3  8  1  0  0  0  0
 31 32  1  0  0  0  0
  3  9  1  1  0  0  0
 32 33  1  0  0  0  0
  4 10  1  0  0  0  0
 33 34  1  0  0  0  0
  5 11  1  0  0  0  0
 25 35  2  0  0  0  0
M  END
>  <Name>
Nandrolone decanoate

> <MolecularFormula>
C28H44O3

> <MolecularWeight>
428.65

> <ExactMass>
428.3290

> <HeavyAtoms>
31

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
461.97

> <RotatableBonds>
10

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
3

> <SLogP>
7.47

> <SMR>
125.10

> <TPSA>
43.37

> <Fsp3Carbons>
0.86

> <Sp3Carbons>
24

> <MolecularComplexity>
38

$$$$
Estradiol valerate
  NPC     12051113412D          

 29 32  0  0  0  0            999 V2000
    0.2882   -0.5662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4151   -0.9743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2882    0.2607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0704   -0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390   -0.5662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4151   -1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    0.5146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4151    0.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053    1.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424   -0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390    0.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390   -2.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3277    1.2900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424   -1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594   -0.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374    1.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594   -2.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730   -0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844    2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795    0.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730   -1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1872    2.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9832   -2.2129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446    3.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577    3.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813   -1.3826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219   -0.1510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459   -1.3826    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
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 14 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
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 20 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
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 13 15  1  0  0  0  0
 19 22  1  0  0  0  0
  1 27  1  6  0  0  0
  2 28  1  1  0  0  0
  5 29  1  6  0  0  0
M  END
>  <Name>
Estradiol valerate

> <MolecularFormula>
C23H32O3

> <MolecularWeight>
356.50

> <ExactMass>
356.2351

> <HeavyAtoms>
26

> <Rings>
4

> <AromaticRings>
1

> <MolecularVolume>
361.93

> <RotatableBonds>
5

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
3

> <SLogP>
5.64

> <SMR>
102.64

> <TPSA>
46.53

> <Fsp3Carbons>
0.70

> <Sp3Carbons>
16

> <MolecularComplexity>
43

$$$$
Cinmetacin
  NPC     12051113412D          

 26 28  0  0  0  0            999 V2000
   -1.2447   -1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4601   -1.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274   -1.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4601   -0.1311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274   -0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248   -0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174   -2.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6270   -1.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357    0.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6270   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602   -0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219   -2.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3603   -1.5535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234    0.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007    1.2336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765   -3.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588   -1.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081   -1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    0.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682    0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207    1.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360   -0.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9630    1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966   -0.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393    0.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  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  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 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
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
  9 11  1  0  0  0  0
 25 26  2  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  5  2  1  0  0  0  0
  3  7  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Name>
Cinmetacin

> <MolecularFormula>
C21H19NO4

> <MolecularWeight>
349.38

> <ExactMass>
349.1314

> <HeavyAtoms>
26

> <Rings>
3

> <AromaticRings>
3

> <MolecularVolume>
321.84

> <RotatableBonds>
5

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
5

> <SLogP>
3.94

> <SMR>
100.67

> <TPSA>
68.53

> <Fsp3Carbons>
0.14

> <Sp3Carbons>
3

> <MolecularComplexity>
59

$$$$
Dimoxaprost
  NPC     12051113412D          

 27 27  0  0  0  0            999 V2000
    0.3875   -3.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   -3.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693   -2.8242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8000   -2.3375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1349   -2.8242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6167   -4.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833   -2.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792   -2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708   -0.2750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6458    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792    0.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958   -0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125    0.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625    0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375    0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917   -2.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167   -2.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1417   -2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8542   -2.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667   -2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5625   -3.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792   -2.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
  5  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
 12 17  1  0  0  0  0
  3  4  1  0  0  0  0
 12 18  1  0  0  0  0
  4  9  1  1  0  0  0
 11 19  1  1  0  0  0
  4  5  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
 20 21  2  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
 22 23  1  0  0  0  0
  1  2  1  0  0  0  0
 23 24  1  0  0  0  0
 11 12  1  0  0  0  0
 24 25  1  0  0  0  0
  2  6  2  0  0  0  0
 25 26  2  0  0  0  0
 12 13  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Name>
Dimoxaprost

> <MolecularFormula>
C21H34O6

> <MolecularWeight>
382.49

> <ExactMass>
382.2355

> <HeavyAtoms>
27

> <Rings>
1

> <AromaticRings>
0

> <MolecularVolume>
401.68

> <RotatableBonds>
12

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
6

> <SLogP>
3.88

> <SMR>
105.28

> <TPSA>
104.06

> <Fsp3Carbons>
0.71

> <Sp3Carbons>
15

> <MolecularComplexity>
44

$$$$
Moxestrol
  NPC     12051113412D          

 27 30  0  0  0  0            999 V2000
    4.0168   -4.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156   -5.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291   -6.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272   -4.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4414   -4.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4402   -5.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1517   -6.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8693   -5.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542   -4.3670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8661   -4.7852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8776   -3.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1566   -3.5444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5895   -3.5564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5779   -4.3825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3779   -3.3134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3022   -6.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4462   -3.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5824   -2.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3882   -2.5466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1956   -3.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0310   -2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516   -2.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8661   -3.9599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779   -5.2078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542   -5.1923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3592   -4.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8536   -3.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 13 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  1  2  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2 16  1  0  0  0  0
  8 10  1  0  0  0  0
 12 17  1  1  0  0  0
  9 10  1  0  0  0  0
 13 18  1  1  0  0  0
  5  4  2  0  0  0  0
 15 19  1  1  0  0  0
  4  1  1  0  0  0  0
 15 20  1  6  0  0  0
  5  6  1  0  0  0  0
 20 21  3  0  0  0  0
 17 22  1  0  0  0  0
 10 23  1  1  0  0  0
 14 24  1  6  0  0  0
  9 25  1  6  0  0  0
 14 26  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 26 27  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
>  <Name>
Moxestrol

> <MolecularFormula>
C21H26O3

> <MolecularWeight>
326.43

> <ExactMass>
326.1882

> <HeavyAtoms>
24

> <Rings>
4

> <AromaticRings>
1

> <MolecularVolume>
324.69

> <RotatableBonds>
1

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
3

> <SLogP>
3.81

> <SMR>
93.71

> <TPSA>
49.69

> <Fsp3Carbons>
0.62

> <Sp3Carbons>
13

> <MolecularComplexity>
45

$$$$
Piriqualone
  NPC     12051113412D          

 26 29  0  0  0  0            999 V2000
    1.2229   -0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131   -1.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171   -1.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301   -2.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9330   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9392   -1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495   -2.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542   -1.9395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440   -1.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6332   -0.7202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558   -3.2363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745   -2.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814   -3.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8009   -3.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5136   -3.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -2.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7822   -1.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0548   -0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760   -1.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444    0.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551    0.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4746    0.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1849    0.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1748    1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4486    1.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413    1.3773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
 12 13  2  0  0  0  0
  1  2  2  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
  3  4  2  0  0  0  0
 15 16  1  0  0  0  0
  7  8  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 19  1  0  0  0  0
  4  6  1  0  0  0  0
  9 18  1  0  0  0  0
  8  9  1  0  0  0  0
  5  1  1  0  0  0  0
 18 20  2  0  0  0  0
  9 10  2  0  0  0  0
 20 21  1  0  0  0  0
 10  5  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  7 11  2  0  0  0  0
 23 24  2  0  0  0  0
  2  3  1  0  0  0  0
 24 25  1  0  0  0  0
  8 12  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Name>
Piriqualone

> <MolecularFormula>
C22H17N3O

> <MolecularWeight>
339.39

> <ExactMass>
339.1372

> <HeavyAtoms>
26

> <Rings>
4

> <AromaticRings>
4

> <MolecularVolume>
306.23

> <RotatableBonds>
3

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
4

> <SLogP>
5.16

> <SMR>
105.35

> <TPSA>
47.78

> <Fsp3Carbons>
0.05

> <Sp3Carbons>
1

> <MolecularComplexity>
52

$$$$
Phenazocine
  NPC     12051113412D          

 24 27  0  0  1  0            999 V2000
    2.1310    0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132   -0.1214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1634   -0.5574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2248   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127   -2.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633   -2.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196   -3.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9253   -3.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817   -3.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1748   -2.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184   -1.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820   -0.9250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1512   -0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220   -0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -1.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444   -0.5581    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2917    0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028   -0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389    0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500    0.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861    1.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7110    1.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999    1.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638    1.3232    0.0000 C   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
  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
  2 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 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
M  END
>  <Name>
Phenazocine

> <MolecularFormula>
C22H27NO

> <MolecularWeight>
321.46

> <ExactMass>
321.2093

> <HeavyAtoms>
24

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
321.87

> <RotatableBonds>
3

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
2

> <SLogP>
5.02

> <SMR>
99.94

> <TPSA>
23.47

> <Fsp3Carbons>
0.45

> <Sp3Carbons>
10

> <MolecularComplexity>
54

$$$$
Carsatrin
  NPC     12051113412D          

 35 39  0  0  0  0            999 V2000
   -1.5111   -4.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967   -3.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967   -5.2564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -4.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -4.0189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111   -4.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958   -5.0989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7807   -4.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958   -3.7640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323    2.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323    1.3436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467    2.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822    2.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822    0.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467    0.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612    2.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467    3.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822    3.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967    2.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757    2.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612    3.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967    3.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111    2.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323   -0.3064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757    3.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111    3.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323   -1.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902    3.8186    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256    3.8186    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -1.5439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0822   -2.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967   -1.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967   -2.7814    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  2  0  0  0  0
  3  4  2  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  2  0  0  0  0
  9  1  1  0  0  0  0
  2  1  1  0  0  0  0
  4  5  1  0  0  0  0
  6  3  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 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
 13 18  2  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
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  1  0  0  0
 33 35  1  0  0  0  0
 21 26  1  0  0  0  0
 23 27  2  0  0  0  0
 25 28  1  0  0  0  0
 35  2  1  0  0  0  0
M  END
>  <Name>
Carsatrin

> <MolecularFormula>
C25H26F2N6OS

> <MolecularWeight>
496.58

> <ExactMass>
496.1857

> <HeavyAtoms>
35

> <Rings>
5

> <AromaticRings>
4

> <MolecularVolume>
414.70

> <RotatableBonds>
8

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
7

> <SLogP>
5.33

> <SMR>
134.45

> <TPSA>
81.17

> <Fsp3Carbons>
0.32

> <Sp3Carbons>
8

> <MolecularComplexity>
69

$$$$
Hydrocortisone cypionate
  NPC     12051113412D          

 35 39  0  0  1  0            999 V2000
    4.0984   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5399    0.3219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3218    0.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4849    1.3938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2668    1.6569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661    1.9394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0842    1.6762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4653    2.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284    3.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103    3.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734    4.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3553    4.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183    5.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741    3.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110    3.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    2.7481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6480    2.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211    0.8675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2110    0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909   -0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123   -0.4352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2296   -1.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268   -0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268   -1.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6412   -0.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557   -0.8477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0702   -0.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0702    0.3898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7846   -0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4991   -0.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2136   -0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9673   -0.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5193   -1.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1068   -1.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2998   -1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 16  1  1  0  0  0
 10 16  1  0  0  0  0
 16 17  1  1  0  0  0
  7 18  1  0  0  0  0
  2 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
  2 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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
M  END
>  <Name>
Hydrocortisone cypionate

> <MolecularFormula>
C29H42O6

> <MolecularWeight>
486.64

> <ExactMass>
486.2981

> <HeavyAtoms>
35

> <Rings>
5

> <AromaticRings>
0

> <MolecularVolume>
490.64

> <RotatableBonds>
7

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
6

> <SLogP>
5.16

> <SMR>
131.72

> <TPSA>
100.90

> <Fsp3Carbons>
0.83

> <Sp3Carbons>
24

> <MolecularComplexity>
47

$$$$
Chlormadinone
  NPC     12051113412D          

 25 28  0  0  1  0            999 V2000
    1.8580   -2.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042   -1.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259   -1.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288   -1.0139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7405   -1.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2137   -0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288    0.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442    0.0661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2297    0.4786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2297    1.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847    1.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847    2.5411    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992    1.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137    1.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6282    1.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3426    1.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6282    0.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137    0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992    0.4786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1992   -0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847    0.0661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4847   -0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297   -1.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442   -0.7589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8854   -1.5818    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  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  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  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 24  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  6  0  0  0
M  END
>  <Name>
Chlormadinone

> <MolecularFormula>
C21H27ClO3

> <MolecularWeight>
362.89

> <ExactMass>
362.1649

> <HeavyAtoms>
25

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
353.44

> <RotatableBonds>
1

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
3

> <SLogP>
4.47

> <SMR>
97.55

> <TPSA>
54.37

> <Fsp3Carbons>
0.71

> <Sp3Carbons>
15

> <MolecularComplexity>
46

$$$$
Melengestrol
  NPC     12051113412D          

 32 35  0  0  0  0            999 V2000
    1.3521    0.8164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5612    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8441    0.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9171    1.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    1.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612   -0.2734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1421    0.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612    1.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521   -0.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    0.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204    1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358    2.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603    2.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1421   -0.6633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8528    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0286    0.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8609    1.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528   -0.2734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1421   -1.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708   -0.6633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8528   -1.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708   -1.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779   -0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708    0.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528   -2.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779   -1.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067   -0.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067   -1.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211   -1.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1421    0.1617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612   -1.0984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6393   -1.0702    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  1  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  2  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
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  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
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
  6  9  1  0  0  0  0
 15 18  1  0  0  0  0
 21 22  1  0  0  0  0
 27 28  1  0  0  0  0
 14 30  1  1  0  0  0
  6 31  1  6  0  0  0
 18 32  1  6  0  0  0
M  END
>  <Name>
Melengestrol

> <MolecularFormula>
C25H32O4

> <MolecularWeight>
396.52

> <ExactMass>
396.2301

> <HeavyAtoms>
29

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
410.94

> <RotatableBonds>
3

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
4

> <SLogP>
5.03

> <SMR>
111.45

> <TPSA>
60.44

> <Fsp3Carbons>
0.64

> <Sp3Carbons>
16

> <MolecularComplexity>
39

$$$$
Ceftezole
  NPC     12051113412D          

 28 31  0  0  1  0            999 V2000
    0.8011   -2.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866   -2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278   -2.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866   -1.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011   -0.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5156   -1.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301   -0.8603    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445   -1.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308   -2.0933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377   -2.2648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502   -1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6982   -0.9372    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011   -0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866    0.3772    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278   -0.0353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4528   -0.0353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0362    0.5481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258    1.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060    1.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925    2.7252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4223    3.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655    3.8448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624    4.0583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117    3.3664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528   -0.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278   -0.8603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  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
 21 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  4 28  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
>  <Name>
Ceftezole

> <MolecularFormula>
C13H12N8O4S3

> <MolecularWeight>
440.48

> <ExactMass>
440.0144

> <HeavyAtoms>
28

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
319.79

> <RotatableBonds>
7

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
12

> <SLogP>
0.20

> <SMR>
100.14

> <TPSA>
156.09

> <Fsp3Carbons>
0.38

> <Sp3Carbons>
5

> <MolecularComplexity>
74

$$$$
Enviradene
  NPC     12051113412D          

 25 27  0  0  0  0            999 V2000
    0.9114   -0.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063    0.0341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114   -1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004   -0.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704    0.7978    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -1.2947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931   -1.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742   -0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351   -0.6161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833    1.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256    0.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765    1.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998   -1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896    0.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310    0.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749    2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278   -0.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1868    1.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150    0.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165   -0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881    1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475   -0.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -1.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560   -0.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
  5  7  2  0  0  0  0
  9 14  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Name>
Enviradene

> <MolecularFormula>
C19H21N3O2S

> <MolecularWeight>
355.45

> <ExactMass>
355.1354

> <HeavyAtoms>
25

> <Rings>
3

> <AromaticRings>
3

> <MolecularVolume>
315.45

> <RotatableBonds>
3

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
5

> <SLogP>
5.02

> <SMR>
103.35

> <TPSA>
77.98

> <Fsp3Carbons>
0.21

> <Sp3Carbons>
4

> <MolecularComplexity>
68

$$$$
Hydroxyprogesterone
  NPC     12051113412D          

 27 30  0  0  0  0            999 V2000
    0.2316   -0.5419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9471   -0.1274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4886   -0.1274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2316   -1.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471    0.7087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7276   -0.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020   -0.5419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4886    0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886   -1.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7276    0.9611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2316    1.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471    1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116    0.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020   -1.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175   -0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020    0.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272    1.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350    0.8037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175   -1.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239   -0.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501    2.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992    1.7577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239   -1.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3510   -1.7925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408    0.1992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0467   -0.9124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -0.8198    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  0  0  0  0
  7 16  1  1  0  0  0
 10 17  1  1  0  0  0
 10 18  1  6  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 20 23  1  0  0  0  0
  1 25  1  1  0  0  0
  2 26  1  6  0  0  0
  3 27  1  6  0  0  0
M  END
>  <Name>
Hydroxyprogesterone

> <MolecularFormula>
C21H30O3

> <MolecularWeight>
330.46

> <ExactMass>
330.2195

> <HeavyAtoms>
24

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
340.87

> <RotatableBonds>
1

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
3

> <SLogP>
4.12

> <SMR>
92.85

> <TPSA>
54.37

> <Fsp3Carbons>
0.81

> <Sp3Carbons>
17

> <MolecularComplexity>
42

$$$$
Finrozole
  NPC     12051113412D          

 26 28  0  0  0  0            999 V2000
    2.0690   -2.5541    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.2501   -2.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193   -3.4961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553   -3.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -3.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816   -1.8423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8919   -2.5554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7659   -1.4255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1803   -0.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -0.7111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2082   -0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071   -1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9198   -1.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344   -1.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6316   -0.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9180   -0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901   -0.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913   -1.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784   -1.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332   -0.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320   -1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469   -1.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3425   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029   -0.1830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    0.2339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9  8  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  8 10  1  1  0  0  0
  1  2  1  0  0  0  0
 17 18  2  0  0  0  0
  3  4  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  2  0  0  0  0
  4  5  2  0  0  0  0
 21 20  2  0  0  0  0
 20 17  1  0  0  0  0
 21 22  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  1  0  0  0
 11 12  2  0  0  0  0
 22 23  1  0  0  0  0
 23  8  1  0  0  0  0
  8  6  1  0  0  0  0
  6 12  1  0  0  0  0
  6  7  1  6  0  0  0
 15 24  1  0  0  0  0
 12 13  1  0  0  0  0
 17 25  1  0  0  0  0
  2  3  2  0  0  0  0
 24 26  3  0  0  0  0
M  END
>  <Name>
Finrozole

> <MolecularFormula>
C18H15FN4O

> <MolecularWeight>
322.34

> <ExactMass>
322.1230

> <HeavyAtoms>
24

> <Rings>
3

> <AromaticRings>
3

> <MolecularVolume>
282.64

> <RotatableBonds>
5

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
5

> <SLogP>
2.77

> <SMR>
85.94

> <TPSA>
74.73

> <Fsp3Carbons>
0.17

> <Sp3Carbons>
3

> <MolecularComplexity>
52

$$$$
Pentagestrone
  NPC     12051113412D          

 29 33  0  0  1  0            999 V2000
    2.4176   -2.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -2.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855   -2.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884   -1.4853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3001   -2.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733   -0.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884   -0.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038   -0.4054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7893    0.0071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7893    0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    1.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6396    0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541    1.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0686    0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0686    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541   -0.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6396    0.0071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6396   -0.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749   -0.4054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0749   -1.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893   -1.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038   -1.2304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4450   -2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7830    1.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7830    2.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156    2.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3705    3.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1955    3.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4505    2.5545    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  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 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  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  6  0  0  0
 14 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
 25 29  1  0  0  0  0
M  END
>  <Name>
Pentagestrone

> <MolecularFormula>
C26H38O3

> <MolecularWeight>
398.58

> <ExactMass>
398.2821

> <HeavyAtoms>
29

> <Rings>
5

> <AromaticRings>
0

> <MolecularVolume>
415.01

> <RotatableBonds>
3

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
3

> <SLogP>
6.30

> <SMR>
115.16

> <TPSA>
46.53

> <Fsp3Carbons>
0.81

> <Sp3Carbons>
21

> <MolecularComplexity>
42

$$$$
Mepitiostane
  NPC     12051113412D          

 34 39  0  0  0  0            999 V2000
   -0.3052   -0.9802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0241   -0.5741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4190   -0.5586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3052   -1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457   -0.9802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0241    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009    0.2664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1948   -0.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -2.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457   -1.8052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4491   -0.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552   -0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207    0.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793    0.5198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6077    1.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577   -0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491   -2.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1707   -0.9802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4509    1.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1707   -1.8052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8923   -1.3991    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577    1.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043    0.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293    2.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931    2.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793    1.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543    2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302    2.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -0.1836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311   -1.3707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259   -1.3552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311   -2.5991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1707   -0.1552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1707   -2.6302    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  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  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
 20 21  1  0  0  0  0
 26 27  1  0  0  0  0
  1 29  1  1  0  0  0
  2 30  1  6  0  0  0
  3 31  1  6  0  0  0
 10 32  1  6  0  0  0
 18 33  1  1  0  0  0
 20 34  1  1  0  0  0
M  END
>  <Name>
Mepitiostane

> <MolecularFormula>
C25H40O2S

> <MolecularWeight>
404.65

> <ExactMass>
404.2749

> <HeavyAtoms>
28

> <Rings>
6

> <AromaticRings>
0

> <MolecularVolume>
402.99

> <RotatableBonds>
3

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
2

> <SLogP>
7.57

> <SMR>
117.41

> <TPSA>
18.46

> <Fsp3Carbons>
1.00

> <Sp3Carbons>
25

> <MolecularComplexity>
41

$$$$
