# compounds

name: B68
definition_checksum: 5b4601e4235149be55b46cd62cf371dc
format: sdf
definition:
B68
  Mrv0541 02241213252D          

 31 32  0  0  0  0            999 V2000
   -3.9696   -2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551   -2.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407   -2.7809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551   -1.5434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407   -1.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407   -0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262    0.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262   -1.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117   -1.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117   -0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973    0.1066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172   -0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317    0.1066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4442   -0.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192    0.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462    0.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462    1.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606    0.1066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1751    0.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1751    1.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    0.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6040    0.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6040    1.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3185    1.7566    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.3185    2.5816    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0330    1.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    1.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    2.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    3.4066    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7146    2.5816    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646    2.5816    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  6  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 27  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 27  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  CHG  2  24   1  25  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07423

> <SMILES>
CC(=O)NC1=CC=C(OC[C@](C)(O)C(=O)NC2=CC(=C(C=C2)[N+]([O-])=O)C(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1

> <INCHI_KEY>
InChIKey=YVXVTLGIDOACBJ-SFHVURJKSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.09808422409205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
441.114769938

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H18F3N3O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.7380229563333334

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MASS>
441.3579

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.144035897964539

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.771730107988477

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0367323510455195

> <JCHEM_POLAR_SURFACE_AREA>
133.48

> <JCHEM_REFRACTIVITY>
105.79540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07423

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-3-[4-(acetylamino)phenoxy]-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

$$$$


name: B70
definition_checksum: 6858c54eb46610ac3a95bc4e5f40d855
format: sdf
definition:
B70
  Mrv0541 02241213252D          

 28 29  0  0  0  0            999 V2000
   -3.1697    2.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256    3.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665    3.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901    2.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342    1.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547    1.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988    0.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020    0.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    0.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665   -0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869   -0.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310   -1.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515   -2.0769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1044   -2.8871    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603   -3.6972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146   -2.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057   -3.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722   -1.5368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0321   -0.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958   -0.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122   -2.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618   -1.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0399   -3.9672    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
    1.4546   -3.3548    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753   -1.2668    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  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
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
 16 17  1  6  0  0  0
 16 25  1  6  0  0  0
 17 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07424

> <SMILES>
[H][C@@](CCCC1=CC=C(C=C1)C1=CC=CC=C1)(P(=O)(O[K])O[K])S(=O)(=O)O[K]

> <INCHI_IDENTIFIER>
InChI=1S/C16H19O6PS.3K/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14;;;/h1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H,20,21,22);;;/q;3*+1/p-3/t16-;;;/m1.../s1

> <INCHI_KEY>
InChIKey=LBNUOQAEVSXSSE-UFRNLTNDSA-K

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.17681308564603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
483.931641029

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H16K3O6PS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
potassium (1R)-1-[bis(potassiooxy)phosphoryl]-4-(4-phenylphenyl)butane-1-sulfonate

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
5.0685

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MASS>
484.628

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.519266839304436

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
87.36349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
potassium (1R)-1-(dipotassiooxyphosphoryl)-4-(4-phenylphenyl)butane-1-sulfonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07424

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
tripotassium (1R)-4-biphenyl-4-yl-1-phosphonatobutane-1-sulfonate

$$$$


name: B72
definition_checksum: 86048620a7ffbd20772a4f40244c2575
format: sdf
definition:
B72
  Mrv0541 02241213252D          

 24 25  0  0  0  0            999 V2000
    4.6381    1.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    2.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    2.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092    1.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947    2.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802    1.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658    2.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513    1.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632    2.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513    0.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658    0.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802    0.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658   -0.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632    0.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632   -0.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777   -0.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777   -1.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921   -1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921   -2.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066   -1.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632   -1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632   -2.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513   -1.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513   -0.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10 11  2  0  0  0  0
 10  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 24  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 21  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 20  1  0  0  0  0
 19 18  1  0  0  0  0
 21 23  1  0  0  0  0
 22 21  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07425

> <SMILES>
CC(C)C1=C(O)C=CC(CC2=C(C)C=C(OCC(O)=O)C=C2C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)

> <INCHI_KEY>
InChIKey=QNAZTOHXCZPOSA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.603547090472446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
328.167459256

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H24O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{[4-hydroxy-3-(propan-2-yl)phenyl]methyl}-3,5-dimethylphenoxy)acetic acid

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
5.3536384933333325

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MASS>
328.4022

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.621196467826103

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9254518933845133

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8847695171632

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
94.59709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(4-hydroxy-3-isopropylphenyl)methyl]-3,5-dimethylphenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07425

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{4-[4-hydroxy-3-(1-methylethyl)benzyl]-3,5-dimethylphenoxy}acetic acid

$$$$


name: B76
definition_checksum: a772b269b70dc63b2d40212114774fc7
format: sdf
definition:
B76
  Mrv0541 02241213252D          

 30 32  0  0  0  0            999 V2000
   -4.5800    0.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1634    0.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9498    1.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530    1.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5696    1.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831    0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998   -0.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029    0.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133   -0.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -1.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330   -1.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195   -0.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226   -0.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393   -0.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712    0.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -0.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410   -1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7275   -2.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108   -2.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7275   -3.1907    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441   -2.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108   -3.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441   -3.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942   -2.0240    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4776   -1.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4776   -2.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108   -1.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942   -3.1907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  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
  7  9  1  0  0  0  0
  8 12  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 15  1  0  0  0  0
 13 14  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 21 26  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 23  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07426

> <SMILES>
OC(COC1=CC=CC(=C1)C1=CC=CC(=C1)C1=CC=CC=C1)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O8P2/c21-20(29(22,23)24,30(25,26)27)14-28-19-11-5-10-18(13-19)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)

> <INCHI_KEY>
InChIKey=NWIARQRYIRVYCM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
42.20551907588609

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
450.06334064

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H20O8P2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{1-hydroxy-2-[3-(3-phenylphenyl)phenoxy]-1-phosphonoethyl}phosphonic acid

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
2.4898897470000008

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MASS>
450.3155

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.4126635501855027

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6492808110083192

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8664732128545465

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
111.0418

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-2-[3-(3-phenylphenyl)phenoxy]-1-phosphonoethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07426

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YLOXY)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)

$$$$


name: B77
definition_checksum: 2355757a66ba04aeea5a542501b87f7f
format: sdf
definition:
B77
  Mrv0541 02241213252D          

 17 18  0  0  0  0            999 V2000
   -1.4107    2.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107    1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963    0.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963    0.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107   -0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252    0.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252    0.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107   -1.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252   -1.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182   -0.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7327    0.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616    0.1725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761   -0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761   -1.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616   -1.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -1.0650    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  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  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 17  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07427

> <SMILES>
COC1=C(OCC2=NC=CC=C2)C=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H15NO2/c1-11-6-7-13(16-2)14(9-11)17-10-12-5-3-4-8-15-12/h3-9H,10H2,1-2H3

> <INCHI_KEY>
InChIKey=AVXQTLSOXWQOHO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.31649447317806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
229.110278729

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H15NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-methoxy-5-methylphenoxymethyl)pyridine

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.7595972546666667

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MASS>
229.2744

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.778264025260876

> <JCHEM_POLAR_SURFACE_AREA>
31.35

> <JCHEM_REFRACTIVITY>
65.9591

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-methoxy-5-methylphenoxymethyl)pyridine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07427

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(2-methoxy-5-methylphenoxy)methyl]pyridine

$$$$


name: B78
definition_checksum: 43341ca3d90367dc9a47adebc42fe27e
format: sdf
definition:
B78
  Mrv0541 02241213252D          

 17 18  0  0  0  0            999 V2000
   -1.0636    0.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -1.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -1.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -1.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -2.4718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -2.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    0.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    0.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798    1.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798    2.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943    2.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    2.0657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    1.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943    0.8282    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  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  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 17  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07428

> <SMILES>
COC1=CC(OCC2=CC=NC=C2)=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H15NO2/c1-11-3-4-13(16-2)9-14(11)17-10-12-5-7-15-8-6-12/h3-9H,10H2,1-2H3

> <INCHI_KEY>
InChIKey=MBHBRRBLXCXQKV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.1047362665729

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
229.110278729

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H15NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(5-methoxy-2-methylphenoxymethyl)pyridine

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.678125364333334

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MASS>
229.2744

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.994802820918867

> <JCHEM_POLAR_SURFACE_AREA>
31.35

> <JCHEM_REFRACTIVITY>
66.48130000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(5-methoxy-2-methylphenoxymethyl)pyridine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07428

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(5-methoxy-2-methylphenoxy)methyl]pyridine

$$$$


name: B82
definition_checksum: c63082bdbeacdc26a60e30e8e7795566
format: sdf
definition:
B82
  Mrv0541 02241213252D          

 27 28  0  0  0  0            999 V2000
    1.2080    0.9200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830    0.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330    0.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    1.7450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225    2.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225    2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    2.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225   -0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370    0.0950    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9225   -1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -1.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936   -1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2209   -1.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354   -1.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2209   -2.3800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354   -2.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499   -2.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643   -2.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643   -3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499   -4.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354   -3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2209   -4.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2209   -4.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936   -3.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936   -0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  7  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 15  2  0  0  0  0
 18 17  1  0  0  0  0
 18 23  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27  9  2  0  0  0  0
 27 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07429

> <SMILES>
CCN(CC)S(=O)(=O)C1=CC(=CC=C1Br)C(=O)NC1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H19BrN2O5S/c1-3-21(4-2)27(25,26)16-11-12(9-10-14(16)19)17(22)20-15-8-6-5-7-13(15)18(23)24/h5-11H,3-4H2,1-2H3,(H,20,22)(H,23,24)

> <INCHI_KEY>
InChIKey=VNOMZKMKBNFCMC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.48963848835291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
454.019805065

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H19BrN2O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[4-bromo-3-(diethylsulfamoyl)benzene]amido}benzoic acid

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
3.9084649653333323

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MASS>
455.323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.421308615713125

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.551386666958946

> <JCHEM_PKA_STRONGEST_BASIC>
-4.109541837046882

> <JCHEM_POLAR_SURFACE_AREA>
103.78000000000002

> <JCHEM_REFRACTIVITY>
107.919

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-bromo-3-(diethylsulfamoyl)benzamido]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07429

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-({[4-bromo-3-(diethylsulfamoyl)phenyl]carbonyl}amino)benzoic acid

$$$$


name: B97
definition_checksum: 73e6e53b908661df438930f955c39f6d
format: sdf
definition:
B97
  Mrv0541 02241213252D          

 28 32  0  0  0  0            999 V2000
   -0.0959   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528   -2.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080   -2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392   -0.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1999   -0.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825    0.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069   -0.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647   -2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217   -0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2721   -1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    0.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944   -1.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5360    0.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3060    0.0396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3648    0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069    0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.1538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176   -1.1111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243   -0.0816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5545   -0.7471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5117   -2.1436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752   -2.2224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936    0.6126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  2  6  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 27  1  0  0  0  0
 14 23  2  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 22  2  0  0  0  0
 17 25  1  0  0  0  0
 17 26  2  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  6  0  0  0
 19 25  1  0  0  0  0
 19 28  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07430

> <SMILES>
[H][C@@]1(C)CNC2=C(SC3=C2C2=C(C=C3)N=C(C=C2)C2=CN=C(C)C=C2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H18N4OS/c1-11-3-4-13(10-22-11)15-6-5-14-16(25-15)7-8-17-18(14)19-20(27-17)21(26)24-12(2)9-23-19/h3-8,10,12,23H,9H2,1-2H3,(H,24,26)/t12-/m1/s1

> <INCHI_KEY>
InChIKey=CMWRPDHVGMHLSZ-GFCCVEGCSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.30033092756458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
374.120131908

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H18N4OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(15R)-15-methyl-5-(6-methylpyridin-3-yl)-11-thia-6,14,17-triazatetracyclo[8.8.0.0^{2,7}.0^{12,18}]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
3.528282686

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MASS>
374.459

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.792717566115812

> <JCHEM_PKA_STRONGEST_BASIC>
4.996303924393816

> <JCHEM_POLAR_SURFACE_AREA>
66.91

> <JCHEM_REFRACTIVITY>
106.92099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(15R)-15-methyl-5-(6-methylpyridin-3-yl)-11-thia-6,14,17-triazatetracyclo[8.8.0.0^{2,7}.0^{12,18}]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07430

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one

$$$$


name: B98
definition_checksum: 204fac19fe8d5a660b0fb6b5fdfb584b
format: sdf
definition:
B98
  Mrv0541 02241213252D          

 20 22  0  0  0  0            999 V2000
    2.3682   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267   -0.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902    0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487    0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    0.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0169   -0.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851   -0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652    0.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251    0.3089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4512    1.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7139    0.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424    0.8550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -0.5066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3175   -0.0120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450   -1.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414    1.2755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -1.0880    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0774    0.8727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5 14  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  6  0  0  0
 11 15  1  0  0  0  0
 11 20  1  1  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07431

> <SMILES>
[H][C@@]1(CN)CNC2=C(SC3=C2C=C(OC)C=C3)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C13H15N3O2S/c1-18-8-2-3-10-9(4-8)11-12(19-10)13(17)16-7(5-14)6-15-11/h2-4,7,15H,5-6,14H2,1H3,(H,16,17)/t7-/m1/s1

> <INCHI_KEY>
InChIKey=TXYKBKYDFZQOCB-SSDOTTSWSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.66776578116033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
277.088497429

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H15N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(12R)-12-(aminomethyl)-4-methoxy-8-thia-11,14-diazatricyclo[7.5.0.0^{2,7}]tetradeca-1(9),2,4,6-tetraen-10-one

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
1.1123915720000004

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MASS>
277.342

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.862812715402232

> <JCHEM_PKA_STRONGEST_BASIC>
8.795441269321818

> <JCHEM_POLAR_SURFACE_AREA>
76.38000000000001

> <JCHEM_REFRACTIVITY>
75.46529999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(12R)-12-(aminomethyl)-4-methoxy-8-thia-11,14-diazatricyclo[7.5.0.0^{2,7}]tetradeca-1(9),2,4,6-tetraen-10-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07431

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one

$$$$


name: NP6
definition_checksum: 91c7b48d82a0ee9b986bb334565e7e07
format: sdf
definition:
NP6
  Mrv0541 02241213592D          

 31 32  0  0  0  0            999 V2000
   -4.2342    0.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5197    0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8052    0.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0908    0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0908    1.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763    0.1720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618    0.5845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6618    1.4095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3763    1.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526    1.8220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0526    2.6470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    1.4095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4816    1.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961    1.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    0.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526    0.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526   -0.6530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671   -1.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671   -1.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526   -2.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816   -2.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961   -1.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961   -1.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105   -0.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250   -1.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250   -1.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105   -2.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369    0.6859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369    1.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531    2.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    1.9934    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  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 28  1  1  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  8 29  1  6  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 30  1  1  0  0  0
 12 13  1  1  0  0  0
 12 15  1  0  0  0  0
 12 31  1  6  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07432

> <SMILES>
[H][C@]1(CO)O\C(=N/OC(=O)NC2=CC=CC=C2)[C@]([H])(NC(=O)CCC)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C17H23N3O7/c1-2-6-12(22)19-13-15(24)14(23)11(9-21)26-16(13)20-27-17(25)18-10-7-4-3-5-8-10/h3-5,7-8,11,13-15,21,23-24H,2,6,9H2,1H3,(H,18,25)(H,19,22)/b20-16-/t11-,13-,14-,15-/m1/s1

> <INCHI_KEY>
InChIKey=ITVRELFVFCOUMV-ZVZWZHPPSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
38.564400759513696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
381.153600105

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H23N3O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2Z,3R,4R,5S,6R)-3-butanamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino N-phenylcarbamate

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
0.13880119200000007

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MASS>
381.3804

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.390184735885281

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.774928275607774

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6432289799178726

> <JCHEM_POLAR_SURFACE_AREA>
149.71

> <JCHEM_REFRACTIVITY>
93.48190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2Z,3R,4R,5S,6R)-3-butanamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino N-phenylcarbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07432

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[[(3R,4R,5S,6R)-3-(butanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate

$$$$


name: BAF
definition_checksum: 12dd791c1a81981d8d83c5c2306092c4
format: sdf
definition:
BAF
  Mrv0541 02241213252D          

 20 19  0  0  0  0            999 V2000
   -3.0427    0.0703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7573   -0.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718    0.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283   -0.3422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3283   -1.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137    0.0703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992   -0.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992   -1.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1847    0.0703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1847    0.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298   -0.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    0.8954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -0.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734    0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3880    0.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859   -0.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609    0.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8340   -0.6342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904    0.3622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4 19  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  9 20  1  1  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
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07433

> <SMILES>
[H][C@](C)(NC=O)NC(=O)[C@]([H])(C)NC(=O)OC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H21N3O4/c1-7(9(16)14-8(2)12-6-15)13-10(17)18-11(3,4)5/h6-8H,1-5H3,(H,12,15)(H,13,17)(H,14,16)/t7-,8-/m0/s1

> <INCHI_KEY>
InChIKey=MNUWNIQGBRBQRE-YUMQZZPRSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.83241073284991

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
259.153206175

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H21N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl N-[(1S)-1-{[(1S)-1-formamidoethyl]carbamoyl}ethyl]carbamate

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-0.3570825636666676

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MASS>
259.3021

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.840355004064445

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.681237743238913

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3610815756626349

> <JCHEM_POLAR_SURFACE_AREA>
96.53000000000002

> <JCHEM_REFRACTIVITY>
64.64410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl N-[(1S)-1-{[(1S)-1-formamidoethyl]carbamoyl}ethyl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07433

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(TERT-BUTYLOXYCARBONYL)-ALANYL-AMINO ETHYL-FORMAMIDE

$$$$


name: BAN
definition_checksum: 9046c89aa037f1acba3e888b4054c279
format: sdf
definition:
BAN
  Mrv0541 02241213252D          

 35 36  0  0  0  0            999 V2000
   -3.6253   -0.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694   -1.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898   -1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0662   -0.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339   -2.1052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1576   -2.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371   -2.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5608   -2.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930   -1.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3403   -2.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8726   -1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4962   -1.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544   -2.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985   -3.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1307   -1.8352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512   -2.1052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1953   -2.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725   -1.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166   -0.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520   -1.8352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757   -1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552   -1.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111   -2.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8584   -1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4820   -0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2616   -1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4175   -1.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7939   -2.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0143   -2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1971   -2.1052    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.8207   -1.5651    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3530   -2.9154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -1.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0857   -1.9141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926   -2.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  1  0  0  0
  5 34  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  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  6  0  0  0
 16 18  1  0  0  0  0
 16 35  1  1  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
 22 33  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 24 33  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  CHG  2  30   1  31  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07434

> <SMILES>
[H][C@@](C)(NC(=O)[C@]([H])(CC1=CC=CC=C1)C(=O)NO)C(=O)NCC(=O)NC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H23N5O7/c1-13(23-20(29)17(21(30)25-31)11-14-5-3-2-4-6-14)19(28)22-12-18(27)24-15-7-9-16(10-8-15)26(32)33/h2-10,13,17,31H,11-12H2,1H3,(H,22,28)(H,23,29)(H,24,27)(H,25,30)/t13-,17-/m0/s1

> <INCHI_KEY>
InChIKey=TZWQPWGUQCSKDW-GUYCJALGSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
44.112306512751445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
457.159748115

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H23N5O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-benzyl-N-hydroxy-N'-[(1S)-1-({[(4-nitrophenyl)carbamoyl]methyl}carbamoyl)ethyl]propanediamide

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
0.7126011566666663

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MASS>
457.4366

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.814134455285622

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.778651988596556

> <JCHEM_PKA_STRONGEST_BASIC>
-4.507558092365858

> <JCHEM_POLAR_SURFACE_AREA>
182.45

> <JCHEM_REFRACTIVITY>
117.54799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-benzyl-N-hydroxy-N'-[(1S)-1-({[(4-nitrophenyl)carbamoyl]methyl}carbamoyl)ethyl]propanediamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07434

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
HONH-BENZYLMALONYL-L-ALANYLGLYCINE-P-NITROANILIDE

$$$$


name: BAP
definition_checksum: c0480e540e2403b05c8d67535d0f47d9
format: sdf
definition:
BAP
  Mrv0541 02241213262D          

 26 30  0  0  0  0            999 V2000
   -2.8172   -0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0872    0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471    0.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370    0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969    1.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868    1.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167    0.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934    0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635   -0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -1.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868   -0.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269   -1.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370   -1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070   -0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669    0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568   -0.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -0.6206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0436   -1.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137    0.0030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1238   -0.1529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436    0.7825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5837    1.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335    0.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913   -1.0621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -0.5488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170    0.6722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 14  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 15  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
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 17 24  1  1  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 19 25  1  6  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 21 26  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07435

> <SMILES>
[H][C@@]1(O)CC2=C3C=CC4=CC=CC5=CC=C(C=C2[C@@]([H])(O)[C@]1([H])O)C3=C45

> <INCHI_IDENTIFIER>
InChI=1S/C20H16O3/c21-16-9-14-13-7-6-11-3-1-2-10-4-5-12(18(13)17(10)11)8-15(14)19(22)20(16)23/h1-8,16,19-23H,9H2/t16-,19-,20-/m1/s1

> <INCHI_KEY>
InChIKey=GFANZDFKCCJYRF-NSISKUIASA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.20816113485083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
304.109944378

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H16O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R,5R,6R)-pentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1(19),2(7),8,10,12(20),13,15,17-octaene-4,5,6-triol

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.3555634056666666

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MASS>
304.3392

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.105549116716446

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.865664993270713

> <JCHEM_PKA_STRONGEST_BASIC>
-3.256646134539321

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
88.44330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5R,6R)-pentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1(19),2(7),8,10,12(20),13,15,17-octaene-4,5,6-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07435

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE

$$$$


name: BAS
definition_checksum: 0eb8d2213a14268afcd64a03abcec286
format: sdf
definition:
BAS
  Mrv0541 02241213262D          

 13 13  0  0  0  0            999 V2000
   -0.7527    1.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4672    2.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527    0.8822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382    0.4697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6762    0.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907    0.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382   -0.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762   -0.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762   -1.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382   -2.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -1.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -0.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382    1.0536    0.0000 H   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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  1  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07436

> <SMILES>
[H][C@](CC)(NC=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO/c1-2-10(11-8-12)9-6-4-3-5-7-9/h3-8,10H,2H2,1H3,(H,11,12)/t10-/m1/s1

> <INCHI_KEY>
InChIKey=UERJGKDKJBSKQN-SNVBAGLBSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.211955886219137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
163.099714043

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1R)-1-phenylpropyl]formamide

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.8082595666666668

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MASS>
163.2163

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.14394192986921

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4827140581327459

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
48.42750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1R)-1-phenylpropyl]formamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07436

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(1-PHENYL-PROPYL)-FORMAMIDE

$$$$


name: BAU
definition_checksum: 806df9bb56c1b4c55177f02665389b0d
format: sdf
definition:
BAU
  Mrv0541 02241213262D          

 20 21  0  0  0  0            999 V2000
   -4.4139   -0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6994   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849   -0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2705   -0.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560   -0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415   -0.3509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415    0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560    0.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271    0.8866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5874    0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019    0.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   -0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5874   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019   -0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164    0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.7634    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
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07437

> <SMILES>
OCCOCN1C=C(CC2=CC=CC=C2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O4/c17-6-7-20-10-16-9-12(13(18)15-14(16)19)8-11-4-2-1-3-5-11/h1-5,9,17H,6-8,10H2,(H,15,18,19)

> <INCHI_KEY>
InChIKey=SPJAGILXQBHHSZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.240570808849668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
276.11100701

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H16N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-benzyl-1-[(2-hydroxyethoxy)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
0.7153316146666666

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MASS>
276.2878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.119128878618994

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.948786592839104

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7472465582463306

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
72.06440000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-benzyl-1-[(2-hydroxyethoxy)methyl]-3H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07437

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-((2-HYDROXYETHOXY)METHYL)-5-BENZYLPYRIMIDINE-2,4(1H,3H)-DIONE

$$$$


name: BBB
definition_checksum: df6d784603100f03a7703e6e2ec380fa
format: sdf
definition:
BBB
  Mrv0541 02241213262D          

 29 31  0  0  0  0            999 V2000
   -3.7052   -0.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9907   -0.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2762   -0.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618   -0.3779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473   -0.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328   -0.3779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328    0.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473    0.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817    0.8596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961    0.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106    0.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817   -0.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961   -0.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106   -0.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251   -0.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251    0.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4395    0.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540    0.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4395   -0.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540   -0.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8685   -0.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5830   -0.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2974   -0.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0119   -0.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7264   -0.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7264   -1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0119   -2.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2974   -1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817   -1.6154    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
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07439

> <SMILES>
OCCOCN1C(=O)NC(=O)C(CC2=CC=CC(OCC3=CC=CC=C3)=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N2O6/c24-9-10-28-14-23-20(26)18(19(25)22-21(23)27)12-16-7-4-8-17(11-16)29-13-15-5-2-1-3-6-15/h1-8,11,24,26H,9-10,12-14H2,(H,22,25,27)

> <INCHI_KEY>
InChIKey=CAWXCABXSPTFRN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.94781140699161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
398.147786446

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H22N2O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[3-(benzyloxy)phenyl]methyl}-6-hydroxy-1-[(2-hydroxyethoxy)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
2.418115033666667

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MASS>
398.4092

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.946700229879674

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.644065613784295

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7472476603801805

> <JCHEM_POLAR_SURFACE_AREA>
108.33000000000001

> <JCHEM_REFRACTIVITY>
114.41870000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[3-(benzyloxy)phenyl]methyl}-6-hydroxy-1-[(2-hydroxyethoxy)methyl]-3H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07439

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)-6-HYDROXYPYRIMIDINE-2,4(1H,3H)-DIONE

$$$$


name: BBS
definition_checksum: 92ddcb43b3e8f32f9f48ca6330c4a40e
format: sdf
definition:
BBS
  Mrv0541 02241213262D          

 14 14  0  0  0  0            999 V2000
   -0.0386    1.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386    1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636    1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864    1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759   -0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759   -0.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -1.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531   -0.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531   -0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386    0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -2.1860    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -3.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636   -2.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864   -2.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07440

> <SMILES>
CC(C)(C)C1=CC=C(C=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O3S/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-7H,1-3H3,(H,11,12,13)

> <INCHI_KEY>
InChIKey=LZQMCUIWYRQLOG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.206159238162854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
214.066365004

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-tert-butylbenzene-1-sulfonic acid

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
2.6992088033333337

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MASS>
214.281

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.764207708868172

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
55.3464

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-tert-butylbenzenesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07440

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-TERT-BUTYLBENZENESULFONIC ACID

$$$$


name: BC1
definition_checksum: 08a8dd3075ae3127cdf66db6d1992f74
format: sdf
definition:
BC1
  Mrv0541 02241213262D          

 25 27  0  0  0  0            999 V2000
   -3.9985    0.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840   -0.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840   -1.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695    0.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551   -0.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406    0.2339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4261   -0.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4261   -1.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884    0.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419    0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722    1.4978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5705   -0.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -1.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224   -1.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349   -2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652   -1.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3830   -0.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133   -0.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6311    0.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8187    0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365    1.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668    2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793    2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614    1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7258   -0.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  3  0  0  0  0
 12 13  2  0  0  0  0
 12 17  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  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07441

> <SMILES>
CN1C2=CC=CC=C2C(C#N)(C(=O)NCCC(O)=O)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H17N3O3/c1-22-15-8-4-2-6-13(15)19(12-20,14-7-3-5-9-16(14)22)18(25)21-11-10-17(23)24/h2-9H,10-11H2,1H3,(H,21,25)(H,23,24)

> <INCHI_KEY>
InChIKey=FRBAOMHMZCGBOJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.355501943209816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
335.126991425

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H17N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(9-cyano-10-methyl-9,10-dihydroacridin-9-yl)formamido]propanoic acid

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
1.915525645666667

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MASS>
335.3566

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.650775914116853

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.965121265253949

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6992390877714327

> <JCHEM_POLAR_SURFACE_AREA>
93.42999999999999

> <JCHEM_REFRACTIVITY>
91.93990000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(9-cyano-10-methylacridin-9-yl)formamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07441

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{[(9-CYANO-9,10-DIHYDRO-10-METHYLACRIDIN-9-YL)CARBONYL]AMINO}PROPANOIC ACID

$$$$


name: BCE
definition_checksum: 9deb6a5cf8978d1dda1164df517ef8fb
format: sdf
definition:
BCE
  Mrv0541 02241213262D          

 21 22  0  0  0  0            999 V2000
    2.3227   -0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372   -1.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372   -1.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227   -2.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083   -1.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083   -1.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8938   -0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793   -1.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351   -0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8938    0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793    0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351    0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496    0.4780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351    1.7155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641    1.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641    2.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641    3.3655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6785    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3930    1.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6785    0.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  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
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  3  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07443

> <SMILES>
C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N2O2/c1-12(20)16(11-18)17(21)19-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,20H,1H3,(H,19,21)/b16-12-

> <INCHI_KEY>
InChIKey=MUVPBAIVOHJDOC-VBKFSLOCSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.261653507117718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
278.105527702

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H14N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-cyano-3-hydroxy-N-(4-phenylphenyl)but-2-enamide

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
2.9082600796666664

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MASS>
278.3053

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.085421428310887

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.409689703209372

> <JCHEM_PKA_STRONGEST_BASIC>
-3.214606454333785

> <JCHEM_POLAR_SURFACE_AREA>
73.12

> <JCHEM_REFRACTIVITY>
83.5553

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-cyano-3-hydroxy-N-(4-phenylphenyl)but-2-enamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07443

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2Z)-N-biphenyl-4-yl-2-cyano-3-hydroxybut-2-enamide

$$$$


name: BD4
definition_checksum: 4c9ac70bb9e35fdc9cf2041af7d6562c
format: sdf
definition:
BD4
  Mrv0541 02241213262D          

 24 27  0  0  0  0            999 V2000
    3.9012   -0.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205   -0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8776   -1.6113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527   -1.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779   -2.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4458   -0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    0.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071    0.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884    0.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284    0.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271   -0.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786   -0.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357   -1.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686   -1.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0116   -2.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299   -1.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869   -0.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2827   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1189    0.4591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497    1.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3967    2.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184    2.1036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  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  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  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
 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07444

> <SMILES>
CC1=CC2=C(C=C1)N(CCCN)C1=C2C2=C(C(=O)NC2=O)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N3O2/c1-10-4-5-13-12(8-10)16-14(22(13)7-3-6-20)9-11(2)15-17(16)19(24)21-18(15)23/h4-5,8-9H,3,6-7,20H2,1-2H3,(H,21,23,24)

> <INCHI_KEY>
InChIKey=PKPNSCZPIWCHMW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.92539473948115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
321.147726867

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H19N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(3-aminopropyl)-4,9-dimethyl-1H,2H,3H,6H-pyrrolo[3,4-c]carbazole-1,3-dione

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
0.6019712569601724

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MASS>
321.3731

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.294930212898153

> <JCHEM_PKA_STRONGEST_BASIC>
10.312889636998863

> <JCHEM_POLAR_SURFACE_AREA>
77.12

> <JCHEM_REFRACTIVITY>
94.52329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(3-aminopropyl)-4,9-dimethyl-2H-pyrrolo[3,4-c]carbazole-1,3-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07444

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(3-AMINOPROPYL)-4,9-DIMETHYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE

$$$$


name: BDE
definition_checksum: 9e330bb25d4f694d59905fc99e7325dd
format: sdf
definition:
BDE
  Mrv0541 02241213262D          

 21 22  0  0  0  0            999 V2000
    1.6143    0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287   -0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287   -1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143   -1.4814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998   -1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998   -0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853    0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853    0.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291   -0.2439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436    0.1686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581   -0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726    0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3870   -0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1015    0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8160   -0.2439    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1015    0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8160    1.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3870    1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3870    2.2311    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726    0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581    1.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  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
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07445

> <SMILES>
OC1=C(Br)C=C(\C=N\NC(=O)C2=CN=CC=C2)C(O)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C13H9Br2N3O3/c14-9-4-8(11(19)10(15)12(9)20)6-17-18-13(21)7-2-1-3-16-5-7/h1-6,19-20H,(H,18,21)/b17-6+

> <INCHI_KEY>
InChIKey=PYVJEAZDEZTGIS-UBKPWBPPSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.60758753161251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
412.901066463

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H9Br2N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]pyridine-3-carbohydrazide

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
2.6758369239999995

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MASS>
415.037

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.934697475371154

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.441801542451614

> <JCHEM_PKA_STRONGEST_BASIC>
3.51074639391877

> <JCHEM_POLAR_SURFACE_AREA>
94.81

> <JCHEM_REFRACTIVITY>
85.286

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]pyridine-3-carbohydrazide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07445

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NICOTINOHYDRAZIDE

$$$$


name: BDL
definition_checksum: 01fea582cf7951975c8c276ef5518619
format: sdf
definition:
BDL
  Mrv0541 02241213262D          

 25 26  0  0  0  0            999 V2000
   -0.6192   -0.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   -0.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0481   -0.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    0.4255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0481    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626    0.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626   -0.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192    0.8380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    0.4255    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172   -0.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078    1.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242    0.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098   -0.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -1.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387   -0.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532   -1.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676   -0.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3821   -1.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3821   -2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676   -2.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532   -2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394    0.1336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  6  0  0  0
  4 25  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07446

> <SMILES>
[H][C@](CC(C)C)(NS(=O)(=O)C1=CC=C(C=C1)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO4S/c1-13(2)12-17(18(20)21)19-24(22,23)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,17,19H,12H2,1-2H3,(H,20,21)/t17-/m1/s1

> <INCHI_KEY>
InChIKey=FBSVJQQVDISETN-QGZVFWFLSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.059754249356196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
347.119128855

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H21NO4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-4-methyl-2-[(4-phenylbenzene)sulfonamido]pentanoic acid

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
3.7510357203333338

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MASS>
347.429

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.18276674725399

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4304841100274177

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
92.50090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-methyl-2-(4-phenylbenzenesulfonamido)pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07446

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(biphenyl-4-ylsulfonyl)-D-leucine

$$$$


name: BDT
definition_checksum: 4c1135500856275bfdfa28f2c4d1a1bd
format: sdf
definition:
BDT
  Mrv0541 02241213262D          

 26 29  0  0  0  0            999 V2000
    1.5465   -0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3586   -0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389    0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4510    0.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071    0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.8411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7631    1.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490    1.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3293    0.5507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2025   -0.0800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0146    0.0652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0778   -0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899   -1.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217   -0.3704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1414    0.4055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7928    0.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756    0.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463   -0.3436    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7526   -0.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816   -1.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7343   -0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933    1.3903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057    0.9971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036   -0.6282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015    0.9724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982   -0.8723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  6  0  0  0
 11 21  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 15 25  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 26  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07447

> <SMILES>
[H][C@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14+,15+,16+,17+,18+,19+/m1/s1

> <INCHI_KEY>
InChIKey=NVKAWKQGWWIWPM-MISPCMORSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.4704296130194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
290.224580204

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H30O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,7R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.4112576326666675

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MASS>
290.4403

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.37770535655329

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839915294840951

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
83.6031

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5β-dihydrotestosterone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07447

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-beta-DIHYDROTESTOSTERONE

$$$$


name: BEY
definition_checksum: 72b05b11294b4b80ee2de8a11a0a3bdf
format: sdf
definition:
BEY
  Mrv0541 02241213262D          

 27 28  0  0  0  0            999 V2000
    0.2120   -0.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581    0.1683    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3281    0.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376   -0.1017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4613    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2408    0.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8645    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6440    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2677    0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118    1.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3322    2.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7086    1.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936   -0.9119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451   -0.1017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1892   -0.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128   -1.4519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096   -1.1819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247    0.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7483   -0.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5278   -0.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1515   -0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9956   -1.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160   -1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924   -1.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273    0.4717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -0.2929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  1  0  0  0
  4  5  1  0  0  0  0
  4 13  1  1  0  0  0
  4 26  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  6  0  0  0
 15 27  1  6  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07448

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(C[P@](O)(=O)[C@]([H])(N)CCC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24NO4P/c20-18(12-11-15-7-3-1-4-8-15)25(23,24)14-17(19(21)22)13-16-9-5-2-6-10-16/h1-10,17-18H,11-14,20H2,(H,21,22)(H,23,24)/t17-,18+/m1/s1

> <INCHI_KEY>
InChIKey=QELOIXSGJMIHBZ-MSOLQXFVSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.12030116105699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
361.144294773

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24NO4P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-{[(1S)-1-amino-3-phenylpropyl](hydroxy)phosphoryl}-2-benzylpropanoic acid

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
1.4996285044382838

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MASS>
361.3719

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.667566684846758

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.057131556680785955

> <JCHEM_PKA_STRONGEST_BASIC>
9.915437562717246

> <JCHEM_POLAR_SURFACE_AREA>
100.61999999999999

> <JCHEM_REFRACTIVITY>
97.68120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-[(1S)-1-amino-3-phenylpropyl(hydroxy)phosphoryl]-2-benzylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07448

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-3-[(R)-[(1S)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]-2-benzylpropanoic acid

$$$$


name: BFB
definition_checksum: 0e59d86e1c447e09aa6609ad39e826f2
format: sdf
definition:
BFB
  Mrv0541 02241213262D          

 21 21  0  0  0  0            999 V2000
    0.0892    2.3678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253    1.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398    2.3678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253    1.1303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3398    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542    1.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7687    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4832    1.1303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1976    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9121    1.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1976   -0.1072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892    0.7178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8037    1.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8037    1.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181   -0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2326    1.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9471    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9471   -0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2326   -0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310    1.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  6  0  0  0
  4 21  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
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 10  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 17  2  0  0  0  0
 15 16  1  0  0  0  0
 16 20  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07449

> <SMILES>
[H][C@@](CCCNC(C)=N)(NC(=O)C1=CC=CC=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N4O2/c1-10(15)17-9-5-8-12(13(16)19)18-14(20)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3,(H2,15,17)(H2,16,19)(H,18,20)/t12-/m0/s1

> <INCHI_KEY>
InChIKey=LWFFSSMDFWZNNW-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.809251409779495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
276.158625904

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H20N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-5-ethanimidamido-2-(phenylformamido)pentanamide

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
-0.34649412399999996

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MASS>
276.3342

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.104796526483124

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.990227596861072

> <JCHEM_PKA_STRONGEST_BASIC>
12.817429755783694

> <JCHEM_POLAR_SURFACE_AREA>
108.07

> <JCHEM_REFRACTIVITY>
87.06080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-5-ethanimidamido-2-(phenylformamido)pentanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07449

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(1S)-1-(AMINOCARBONYL)-4-(ETHANIMIDOYLAMINO)BUTYL]BENZAMIDE

$$$$


name: BFI
definition_checksum: 39039a14ef40e1e7a659fc38d4f82349
format: sdf
definition:
BFI
  Mrv0541 02241213262D          

 28 31  0  0  0  0            999 V2000
    0.2695    2.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742    1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    1.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589    2.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612    1.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848    0.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069    1.1118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2459    3.1984    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4978   -0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834    0.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520    2.2805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344    1.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001   -0.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916   -0.2554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171    0.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157    1.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940    0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787   -1.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237   -1.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284   -2.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9131   -1.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634   -2.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5390   -2.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154   -1.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528   -2.6660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -3.3139    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412    2.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049    1.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 28  1  1  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 17  2  0  0  0  0
 11 16  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 26  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07450

> <SMILES>
FC1=CC=C2C(=O)N(CC3=CC=C(Br)C=C3F)C(=O)[C@]3(CC(=O)NC3=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H11BrF2N2O4/c20-10-2-1-9(14(22)5-10)8-24-16(26)12-4-3-11(21)6-13(12)19(18(24)28)7-15(25)23-17(19)27/h1-6H,7-8H2,(H,23,25,27)/t19-/m1/s1

> <INCHI_KEY>
InChIKey=BMHZAHGTGIZZCT-LJQANCHMSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.95353380851556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
447.987025907

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H11BrF2N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-2-[(4-bromo-2-fluorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.4959255863333327

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MASS>
449.202

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.806164306432766

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.42734035424235

> <JCHEM_PKA_STRONGEST_BASIC>
-6.171055006991495

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
96.73460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-2-[(4-bromo-2-fluorophenyl)methyl]-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07450

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2[4-BROMO-2-FLUOROPHENYL)METHYL]-6-FLUOROSPIRO[ISOQUINOLINE-4-(1H),3'-PYRROLIDINE]-1,2',3,5'(2H)-TETRONE

$$$$


name: BFU
definition_checksum: 9317674279e0bb7b4828f46b0d874547
format: sdf
definition:
BFU
  Mrv0541 02241213262D          

 28 30  0  0  0  0            999 V2000
    4.2894    3.4471    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5750    3.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750    2.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    1.7971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    2.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    3.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    3.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315    1.7971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315    0.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    0.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    0.5596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171   -0.2654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1296   -0.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046   -0.9799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4099   -1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099   -2.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046   -2.6299    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244   -2.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8388   -2.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8388   -1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244   -0.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244   -0.1549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533   -0.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533   -0.1549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678   -1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678   -2.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811   -0.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083   -0.5670    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  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 28  1  6  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  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
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07451

> <SMILES>
[H][C@@]1(C[C@@]1([H])C1=C(F)C=CC(C(=O)CC)=C1O)NC(=O)NC1=NC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17BrFN3O3/c1-2-14(24)10-4-5-12(20)16(17(10)25)11-7-13(11)22-18(26)23-15-6-3-9(19)8-21-15/h3-6,8,11,13,25H,2,7H2,1H3,(H2,21,22,23,26)/t11-,13+/m1/s1

> <INCHI_KEY>
InChIKey=VRAJWAGCJIXJHQ-YPMHNXCESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.004736265142704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
421.043732277

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H17BrFN3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(5-bromopyridin-2-yl)-3-[(1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl]urea

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
3.9582857596666665

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MASS>
422.248

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.81775383223614

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.935403582250151

> <JCHEM_PKA_STRONGEST_BASIC>
2.1272390868990696

> <JCHEM_POLAR_SURFACE_AREA>
91.32

> <JCHEM_REFRACTIVITY>
99.27859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(5-bromopyridin-2-yl)-3-[(1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl]urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07451

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(6-FLUORO-2-HYDROXY-3-PROPIONYL-PHENYL)-CYCLOPROPYL]-UREA

$$$$


name: BGU
definition_checksum: fdcefd4465c3682acb732fd19c1780d8
format: sdf
definition:
BGU
  Mrv0541 02241213262D          

 16 18  0  0  0  0            999 V2000
   -1.6448    0.6028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    0.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457    0.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688    0.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688   -0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457   -0.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602   -0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448   -0.7321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297   -0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9547   -0.0646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832   -0.8896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977   -0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122   -0.8896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977    0.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832    0.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832    1.5854    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 15  1  0  0  0  0
  5  4  1  0  0  0  0
  5 11  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  1  1  0  0  0  0
 10  9  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  2  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07452

> <SMILES>
NC1=NC2=C(N1)C=C1C(=O)NC(N)=NC1=C2

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N6O/c10-8-13-5-1-3-4(2-6(5)14-8)12-9(11)15-7(3)16/h1-2H,(H3,10,13,14)(H3,11,12,15,16)

> <INCHI_KEY>
InChIKey=WFECBOHPSURSGU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.187360718268692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
216.075958908

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H8N6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-diamino-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-0.3613561316666668

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MASS>
216.1994

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.667781077394334

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.00747520280369

> <JCHEM_PKA_STRONGEST_BASIC>
5.75399672082634

> <JCHEM_POLAR_SURFACE_AREA>
122.18

> <JCHEM_REFRACTIVITY>
59.27289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-diamino-1H,7H-imidazo[4,5-g]quinazolin-8-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07452

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,6-diamino-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

$$$$


name: BHF
definition_checksum: 711e83ce1bb80d6c3d3624b56380339e
format: sdf
definition:
BHF
  Mrv0541 02241213262D          

 21 24  0  0  0  0            999 V2000
   -1.2475    0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350    1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475    2.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400    1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650    1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775    0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650   -0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400   -0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275    0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025    0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -0.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475   -0.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -1.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475   -2.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725   -2.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850   -1.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725   -0.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  2  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
  4 13  2  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
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07453

> <SMILES>
O=C1C=C(OC2=C1C=CC1=CC=CC=C21)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H

> <INCHI_KEY>
InChIKey=VFMMPHCGEFXGIP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.73054105393158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
272.083729628

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H12O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenyl-4H-benzo[h]chromen-4-one

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
3.956861855333333

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MASS>
272.2974

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.55625270461061

> <JCHEM_PKA_STRONGEST_BASIC>
-5.381708808182734

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
83.42140000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-naphthoflavone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07453

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE

$$$$


name: BHM
definition_checksum: c254aa63caedde49847f8f5cad95f3a1
format: sdf
definition:
BHM
  Mrv0541 02241213262D          

 21 21  0  0  0  0            999 V2000
   -3.1493   -0.8347    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348   -1.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -0.8347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3078   -1.5492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328   -0.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059   -0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059    0.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2914   -0.8347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231   -0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231    0.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376   -0.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520   -0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520    0.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665    0.8153    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5665    1.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810    0.4028    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1376    0.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    1.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    2.4653    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626    1.6403    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    1.6403    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  6  0  0  0
  3  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
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  CHG  2  14   1  16  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07454

> <SMILES>
C[C@](O)(CBr)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C11H10BrF3N2O4/c1-10(19,5-12)9(18)16-6-2-3-8(17(20)21)7(4-6)11(13,14)15/h2-4,19H,5H2,1H3,(H,16,18)/t10-/m0/s1

> <INCHI_KEY>
InChIKey=QDSWNDMHSBZXKX-JTQLQIEISA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.042572711863173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
369.97760408

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H10BrF3N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.7062480886666664

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MASS>
371.107

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.215621906622829

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.825060162154267

> <JCHEM_PKA_STRONGEST_BASIC>
-4.008051529281425

> <JCHEM_POLAR_SURFACE_AREA>
95.15

> <JCHEM_REFRACTIVITY>
72.70700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07454

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(R)-3-BROMO-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE

$$$$


name: BHY
definition_checksum: 66b9324da796058463301cad09ff24d5
format: sdf
definition:
BHY
  Mrv0541 02241213262D          

 30 31  0  0  0  0            999 V2000
   -3.6987   -1.9369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409   -1.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460    2.1881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264   -0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1277   -1.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553   -0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0170    0.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553   -1.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460    3.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460    3.0131    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710    3.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4132   -1.5244    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264   -1.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8257   -2.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409   -0.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0170   -0.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026   -0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5881   -0.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5881    0.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026    0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315    0.9506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2698   -1.9369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9843   -1.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698   -2.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460    0.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315    1.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6210    3.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0007   -0.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315    0.3667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698   -1.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 23  1  0  0  0  0
  2  8  2  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  4 13  2  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  2  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 25  1  6  0  0  0
 21 26  1  0  0  0  0
 21 29  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  1  6  0  0  0
 22 30  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07455

> <SMILES>
[H][C@](C)(CNS(C)(=O)=O)C1=CC=C(C=C1)C1=CC=C(C=C1)[C@@]([H])(C)CNS(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N2O4S2/c1-15(13-21-27(3,23)24)17-5-9-19(10-6-17)20-11-7-18(8-12-20)16(2)14-22-28(4,25)26/h5-12,15-16,21-22H,13-14H2,1-4H3/t15-,16-/m0/s1

> <INCHI_KEY>
InChIKey=ZESUARCHWPARIF-HOTGVXAUSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.99376052298922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
424.149048774

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H28N2O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2R)-2-(4-{4-[(2R)-1-methanesulfonamidopropan-2-yl]phenyl}phenyl)propyl]methanesulfonamide

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
1.8070469426666664

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MASS>
424.577

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.547847039070934

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.94578693173945

> <JCHEM_POLAR_SURFACE_AREA>
92.34

> <JCHEM_REFRACTIVITY>
112.6838

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R)-2-(4-{4-[(2R)-1-methanesulfonamidopropan-2-yl]phenyl}phenyl)propyl]methanesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07455

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N,N'-[biphenyl-4,4'-diyldi(2R)propane-2,1-diyl]dimethanesulfonamide

$$$$


name: BI2
definition_checksum: 8e536000d63be52933acaae611d9053e
format: sdf
definition:
BI2
  Mrv0541 02241213262D          

 34 39  0  0  0  0            999 V2000
   -0.4986   -2.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236   -2.1996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085   -2.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932   -2.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932   -1.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085   -1.5321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5536   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466   -0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917    0.2087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929    0.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766    0.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971    0.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1326    1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272    2.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917    1.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929    1.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    1.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    2.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929    3.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    2.8535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299    2.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549    2.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    1.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999    0.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846   -0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999   -0.6009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150    0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318   -1.4408    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
  2  6  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
  6 34  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 33  2  0  0  0  0
 26 27  1  0  0  0  0
 26 31  2  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07456

> <SMILES>
[H][C@]1(CCN2C=C(C3=C2C=CC=C3)C2=C(C(=O)NC2=O)C2=CNC3=C2C=CC=C3)CCCN1C

> <INCHI_IDENTIFIER>
InChI=1S/C27H26N4O2/c1-30-13-6-7-17(30)12-14-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-15-28-22-10-4-2-8-18(20)22/h2-5,8-11,15-17,28H,6-7,12-14H2,1H3,(H,29,32,33)/t17-/m1/s1

> <INCHI_KEY>
InChIKey=LBFDERUQORUFIN-QGZVFWFLSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
49.07204851558727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
438.205576096

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H26N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(1H-indol-3-yl)-4-(1-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
2.8750531199218345

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
438.5209

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.044652966772272

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.553142212168337

> <JCHEM_PKA_STRONGEST_BASIC>
10.225993984909183

> <JCHEM_POLAR_SURFACE_AREA>
70.13

> <JCHEM_REFRACTIVITY>
129.421

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(1H-indol-3-yl)-4-(1-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}indol-3-yl)-1H-pyrrole-2,5-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07456

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(1H-INDOL-3-YL)-4-(1-{2-[(2S)-1-METHYLPYRROLIDINYL]ETHYL}-1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE

$$$$


name: BI3
definition_checksum: 86b91e354ad046f000087ccd800a3d1c
format: sdf
definition:
BI3
  Mrv0541 02241213262D          

 29 33  0  0  0  0            999 V2000
   -2.8973   -2.2314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0903   -2.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354   -1.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284   -1.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735   -0.3191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111   -0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584    0.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0789    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145    1.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295    1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091    1.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735    1.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111    0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786    1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786    2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111    2.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    2.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    1.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731    1.6583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   -0.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172    0.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317   -0.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317   -0.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172   -1.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   -0.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181   -1.1287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2332   -0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07457

> <SMILES>
NCCCN1C=C(C2=C1C=CC=C2)C1=C(C(=O)NC1=O)C1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N4O2/c24-10-5-11-27-13-17(15-7-2-4-9-19(15)27)21-20(22(28)26-23(21)29)16-12-25-18-8-3-1-6-14(16)18/h1-4,6-9,12-13,25H,5,10-11,24H2,(H,26,28,29)

> <INCHI_KEY>
InChIKey=APYXQTXFRIDSGE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.76796416704791

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
384.158625904

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H20N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[1-(3-aminopropyl)-1H-indol-3-yl]-4-(1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
1.4656759173319263

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MASS>
384.4305

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.044662786042863

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.613867617189241

> <JCHEM_PKA_STRONGEST_BASIC>
10.406606251331988

> <JCHEM_POLAR_SURFACE_AREA>
92.91

> <JCHEM_REFRACTIVITY>
112.14050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bisindolylmaleimide III

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07457

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE

$$$$


name: BI4
definition_checksum: da6018ff88bb38afa91ee0681a1219eb
format: sdf
definition:
BI4
  Mrv0541 02241213262D          

 34 39  0  0  0  0            999 V2000
   -0.2383   -3.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292   -2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292   -2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2383   -1.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0229   -1.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -2.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789   -2.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638   -1.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5078   -1.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283   -1.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0229   -0.4509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2383   -0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138   -3.0957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987   -2.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237   -2.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138   -1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687   -0.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -0.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -0.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    0.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678    0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6823    0.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6823   -0.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678   -1.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687    0.3587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    1.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068    1.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519    2.0995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6327    2.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327    3.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519    3.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368    2.7669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618    2.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610    1.6866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 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  2  0  0  0  0
 17 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 28 32  1  0  0  0  0
 28 34  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07458

> <SMILES>
[H][C@@]1(CCN2C=C(C3=C2C=CC=C3)C2=C(C(=O)NC2=O)C2=CNC3=C2C=CC=C3)CCCN1C

> <INCHI_IDENTIFIER>
InChI=1S/C27H26N4O2/c1-30-13-6-7-17(30)12-14-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-15-28-22-10-4-2-8-18(20)22/h2-5,8-11,15-17,28H,6-7,12-14H2,1H3,(H,29,32,33)/t17-/m0/s1

> <INCHI_KEY>
InChIKey=LBFDERUQORUFIN-KRWDZBQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
48.535747907906114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
438.205576096

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H26N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(1H-indol-3-yl)-4-(1-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
2.8750531199218345

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
438.5209

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.044652966772272

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.553142212168337

> <JCHEM_PKA_STRONGEST_BASIC>
10.225993984909183

> <JCHEM_POLAR_SURFACE_AREA>
70.13

> <JCHEM_REFRACTIVITY>
129.42099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(1H-indol-3-yl)-4-(1-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}indol-3-yl)-1H-pyrrole-2,5-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07458

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(1H-INDOL-3-YL)-4-{1-[2-(1-METHYLPYRROLIDIN-2-YL)ETHYL]-1H-INDOL-3-YL}-1H-PYRROLE-2,5-DIONE

$$$$


name: BI5
definition_checksum: 123d42a65deb14946fdd3168fb5b6f6c
format: sdf
definition:
BI5
  Mrv0541 02241213262D          

 23 25  0  0  0  0            999 V2000
   -0.2916    3.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916    2.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061    2.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206    2.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206    3.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061    3.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229    2.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229    1.5225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373    1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373    0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -0.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373   -1.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229   -0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229   -0.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229   -2.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229   -3.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916   -3.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061   -3.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061   -2.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518    1.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  2  0  0  0  0
 10 11  2  0  0  0  0
 10 15  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
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07459

> <SMILES>
O=C(NCC1=NC=CC=C1)C1=CC=C(OC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16N2O2/c22-19(21-14-16-6-4-5-13-20-16)15-9-11-18(12-10-15)23-17-7-2-1-3-8-17/h1-13H,14H2,(H,21,22)

> <INCHI_KEY>
InChIKey=HVLSCZSVTCNAQX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.637560850307764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
304.121177766

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H16N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-phenoxy-N-(pyridin-2-ylmethyl)benzamide

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.136121939666667

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MASS>
304.3425

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.770030003996013

> <JCHEM_PKA_STRONGEST_BASIC>
4.14209500735231

> <JCHEM_POLAR_SURFACE_AREA>
51.220000000000006

> <JCHEM_REFRACTIVITY>
88.2074

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-phenoxy-N-(pyridin-2-ylmethyl)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07459

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-PHENOXY-N-(PYRIDIN-2-YLMETHYL)BENZAMIDE

$$$$


name: BI9
definition_checksum: ab94bdabc4448aaea351568a2e7e16a8
format: sdf
definition:
BI9
  Mrv0541 02241213262D          

 33 36  0  0  0  0            999 V2000
    8.3053   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0197   -1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0197   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3053   -2.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5908   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5908   -1.5800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8763   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1619   -1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4474   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329   -1.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8763   -0.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1619    0.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4474   -0.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329    0.0700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329    0.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184    1.3075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4474    1.3075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4474    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329    2.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329    3.3700    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0184    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040    2.5450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    1.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750    0.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606    1.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750    2.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750    3.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606    3.7825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    3.7825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    4.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07460

> <SMILES>
CNC(=O)C1=C(NC2=NC(NC3=CC=C(C=C3OC)N3CCOCC3)=NC=C2Cl)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)

> <INCHI_KEY>
InChIKey=UYJNQQDJUOUFQJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
49.52862038542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
468.167666403

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H25ClN6O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(5-chloro-2-{[2-methoxy-4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)amino]-N-methylbenzamide

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.913063736333333

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MASS>
468.936

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.975373738100615

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.788004183309283

> <JCHEM_PKA_STRONGEST_BASIC>
4.015680665280309

> <JCHEM_POLAR_SURFACE_AREA>
100.64000000000001

> <JCHEM_REFRACTIVITY>
128.7004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(5-chloro-2-{[2-methoxy-4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)amino]-N-methylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07460

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-({5-CHLORO-2-[(2-METHOXY-4-MORPHOLIN-4-YLPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)-N-METHYLBENZAMIDE

$$$$


name: BIC
definition_checksum: e34c343cab4d9d93bc8ee89e4d73d9f6
format: sdf
definition:
BIC
  Mrv0541 02241213262D          

 21 23  0  0  0  0            999 V2000
   -2.1990   -0.1621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6839    0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1990    1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999    1.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145    0.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145    0.0928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6999   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144    0.9178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144    0.0928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999   -1.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540   -0.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019   -1.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390    0.0640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517   -0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762   -0.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635    0.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880    0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252   -0.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -1.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134   -1.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758   -0.2535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  6  0  0  0
  1 21  1  1  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  6  0  0  0
  6 14  1  1  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
 11 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07461

> <SMILES>
[H][C@]1(CCN2CC[C@@](N)(CC3=CC=CC=C3)C(=O)N12)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N3O2/c16-15(10-12-4-2-1-3-5-12)7-9-17-8-6-13(11-19)18(17)14(15)20/h1-5,11,13H,6-10,16H2/t13-,15+/m0/s1

> <INCHI_KEY>
InChIKey=JVDDTUQPPBUQDD-DZGCQCFKSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.949866809751093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
273.147726867

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H19N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,7S)-7-amino-7-benzyl-8-oxo-hexahydro-1H-pyrazolidino[1,2-a]pyridazine-1-carbaldehyde

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-0.2522061716666672

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MASS>
273.3303

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.214074236739176

> <JCHEM_PKA_STRONGEST_BASIC>
8.03281412946946

> <JCHEM_POLAR_SURFACE_AREA>
66.64

> <JCHEM_REFRACTIVITY>
75.59060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,7S)-7-amino-7-benzyl-8-oxo-tetrahydro-1H-pyrazolidino[1,2-a]pyridazine-1-carbaldehyde

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07461

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-AMINO-3-BENZYL-9-CARBOXAMIDE[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE

$$$$


name: BIE
definition_checksum: 5ec8da2e3ed008eaa981356222d9faac
format: sdf
definition:
BIE
  Mrv0541 02241213262D          

 19 20  0  0  0  0            999 V2000
    0.9657    1.1670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513    0.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513   -0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632   -0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632   -1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657   -0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -0.0705    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6802    0.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947   -0.4830    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9657   -1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -1.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513   -1.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513   -2.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632    1.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777    0.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632    1.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777    2.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922    1.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922    1.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  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
M  CHG  2   7   1   9  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07462

> <SMILES>
OC1=CC=C(C(=O)C2=CC=CC=C2)C(=C1O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H9NO5/c15-10-7-6-9(11(13(10)17)14(18)19)12(16)8-4-2-1-3-5-8/h1-7,15,17H

> <INCHI_KEY>
InChIKey=ICLKAUQIPVFHOI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.367993177936633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
259.048072403

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H9NO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-benzoyl-3-nitrobenzene-1,2-diol

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.7654523993333333

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MASS>
259.2143

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.90862131972226

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.202655612497769

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0450322414888165

> <JCHEM_POLAR_SURFACE_AREA>
103.35000000000001

> <JCHEM_REFRACTIVITY>
67.92000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-benzoyl-3-nitrobenzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07462

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3,4-DIHYDROXY-2-NITROPHENYL)(PHENYL)METHANONE

$$$$


name: BIG
definition_checksum: bd23f35dfc473c0c5214948728503539
format: sdf
definition:
BIG
  Mrv0541 02241213262D          

 25 27  0  0  0  0            999 V2000
   -4.7954   -0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606   -1.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3743   -0.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1548   -0.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213    1.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1918    1.2897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1056    0.4692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6089    0.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233    0.4692    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378    0.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523    0.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668    0.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812    0.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8593    0.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113    0.7467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988    1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318    0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069   -1.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2142   -1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3005   -2.2412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0418    0.2202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673   -0.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8817   -0.9358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533    1.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3841    0.7872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  1 23  1  0  0  0  0
  2  3  2  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  2  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  1  1  0  0  0
  7  8  1  1  0  0  0
  7 14  1  0  0  0  0
  7 25  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  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07463

> <SMILES>
[H][C@]1(O)CN(CC2=CNC3=C2N=CN=C3N)C[C@]1([H])CSCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N5OS/c1-2-3-4-23-9-12-7-21(8-13(12)22)6-11-5-18-15-14(11)19-10-20-16(15)17/h5,10,12-13,18,22H,2-4,6-9H2,1H3,(H2,17,19,20)/t12-,13+/m1/s1

> <INCHI_KEY>
InChIKey=LTSUEVPGSXUJHT-OLZOCXBDSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.73968753562694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
335.177981137

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H25N5OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl}methyl)-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.6615997213333351

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MASS>
335.468

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.553575357243616

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.468163775804719

> <JCHEM_PKA_STRONGEST_BASIC>
8.655523226037209

> <JCHEM_POLAR_SURFACE_AREA>
91.06

> <JCHEM_REFRACTIVITY>
96.439

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl}methyl)-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07463

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol

$$$$


name: BJH
definition_checksum: 2f2794cd1400edca878bd30f5ae630d1
format: sdf
definition:
BJH
  Mrv0541 02241213272D          

 20 20  0  0  0  0            999 V2000
   -0.3569    0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.7778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0714   -1.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -2.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -2.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -2.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    2.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    2.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    2.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -1.1903    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -0.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    0.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    0.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -2.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    1.6972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626   -0.4858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  6  0  0  0
  2 20  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07464

> <SMILES>
[H][C@@](CC1=CC=CC(C(O)=O)=C1O)(NC(C)=O)B(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14BNO6/c1-6(14)13-9(12(18)19)5-7-3-2-4-8(10(7)15)11(16)17/h2-4,9,15,18-19H,5H2,1H3,(H,13,14)(H,16,17)/t9-/m0/s1

> <INCHI_KEY>
InChIKey=MSRKDROGGGBNIX-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
25.956122482547826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
267.091417651

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14BNO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2R)-2-(dihydroxyboranyl)-2-acetamidoethyl]-2-hydroxybenzoic acid

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
1.2497000000000003

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MASS>
267.043

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.847127170615131

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7587004878943007

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9731384336312824

> <JCHEM_POLAR_SURFACE_AREA>
127.09000000000002

> <JCHEM_REFRACTIVITY>
61.6552

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2R)-2-(dihydroxyboranyl)-2-acetamidoethyl]-2-hydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07464

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1(R)-1-ACETAMIDO-2-(3-CARBOXY-2-HYDROXYPHENYL)ETHYL BORONIC ACID

$$$$


name: BJM
definition_checksum: d6a4bbd34de1e643d387080530494ebf
format: sdf
definition:
BJM
  Mrv0541 02241213272D          

 29 33  0  0  0  0            999 V2000
    0.2077    0.7996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2077   -0.0254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5277    0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783    1.2162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6572    2.3373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3928    1.2162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0783    1.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572    0.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    1.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941   -2.5325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7128   -2.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191   -2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587   -1.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434   -1.2382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077    1.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5067   -0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9222   -0.4379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5067   -1.2630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212   -0.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759    1.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608   -1.7479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1741   -1.7479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2980    0.2665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572    2.9212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573    1.0668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330   -3.1132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515   -1.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870   -2.1609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  6 16  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  1  0  0  0
  2 24  1  1  0  0  0
  3  4  1  0  0  0  0
  6  8  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  6  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 25  1  1  0  0  0
  4  7  1  0  0  0  0
  6  9  1  0  0  0  0
  1 15  1  0  0  0  0
  6 26  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 27  1  6  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  3  0  0  0  0
 23 13  1  1  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 29  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07465

> <SMILES>
[H][C@@](N)(C(=O)N1[C@@]2([H])C[C@@]2([H])C[C@@]1([H])C#N)[C@]12C[C@@]3([H])C[C@]([H])(C[C@](O)(C3)C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10-,11+,12-,13+,14+,15-,17+,18-/m1/s1

> <INCHI_KEY>
InChIKey=QGJUIPDUBHWZPV-YQBUGCKMSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.84391332008523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
315.194677059

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H25N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3S,5S)-2-[(2S)-2-amino-2-[(1r,3R,5R,7S)-3-hydroxyadamantan-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
-0.07953443200000038

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MASS>
315.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.743205216079474

> <JCHEM_PKA_STRONGEST_BASIC>
7.8981657875150555

> <JCHEM_POLAR_SURFACE_AREA>
90.35000000000001

> <JCHEM_REFRACTIVITY>
83.9913

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,5S)-2-[(2S)-2-amino-2-[(1r,3R,5R,7S)-3-hydroxyadamantan-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07465

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S,3S,5S)-2-{(2S)-2-amino-2-[(1R,3S,5R,7S)-3-hydroxytricyclo[3.3.1.1~3,7~]dec-1-yl]acetyl}-2-azabicyclo[3.1.0]hexane-3-carbonitrile

$$$$


name: BJP
definition_checksum: 9f26a95fb9f898a920cbc3c35c55e947
format: sdf
definition:
BJP
  Mrv0541 02241213272D          

 25 26  0  0  0  0            999 V2000
   -0.5705    1.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580    0.6186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0455   -0.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8705   -0.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330   -0.8103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705   -0.0959    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580   -0.8103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080    2.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955    1.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330    2.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0455    1.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -0.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170   -0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1420   -0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545   -1.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1420   -2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170   -2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045   -1.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045   -0.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795   -0.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670   -0.8103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670    0.6186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419    0.6186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  6  0  0  0
  2 24  1  0  0  0  0
  2 25  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07466

> <SMILES>
[H][C@@](CC1=CC=CC(=C1)C(O)=O)(NC(=O)CC1=CC=CC=C1)B(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18BNO5/c20-16(11-12-5-2-1-3-6-12)19-15(18(23)24)10-13-7-4-8-14(9-13)17(21)22/h1-9,15,23-24H,10-11H2,(H,19,20)(H,21,22)/t15-/m0/s1

> <INCHI_KEY>
InChIKey=ZAHVYMBTUDWUAX-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.99494056932588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
327.127803157

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H18BNO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2R)-2-(dihydroxyboranyl)-2-(2-phenylacetamido)ethyl]benzoic acid

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
2.7295000000000003

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MASS>
327.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.867714008457622

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.044283711078611

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0942655210586096

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
84.39620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2R)-2-(dihydroxyboranyl)-2-(2-phenylacetamido)ethyl]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07466

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R)-2-PHENYLACETAMIDO-2-(3-CARBOXYPHENYL)ETHYL BORONIC ACID

$$$$


name: BL1
definition_checksum: 65a67696542d32c2b2cb49eee00d4f86
format: sdf
definition:
BL1
  Mrv0541 02241213272D          

 25 27  0  0  0  0            999 V2000
   -3.9715    2.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645    1.9032    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930    2.7102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360    1.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575    1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1026    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8055    2.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604    3.1294    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436    1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407   -0.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927   -0.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337   -0.1806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213   -0.9653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637   -1.6327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2887   -1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059   -1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059   -2.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213   -2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203   -0.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2348   -1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2348   -2.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203   -2.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288   -1.1124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  4  2  0  0  0  0
  3  2  1  0  0  0  0
  5  7  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  8  1  0  0  0  0
  9  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 18  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 25  1  1  0  0  0
 16 17  1  6  0  0  0
 18 21  2  0  0  0  0
 19 24  2  0  0  0  0
 19 18  1  0  0  0  0
 20 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07467

> <SMILES>
[H][C@]1(C)CC2=CC=CC=C2N1NC(=O)C1=CC=C(Cl)C(=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)/t10-/m0/s1

> <INCHI_KEY>
InChIKey=NDDAHWYSQHTHNT-JTQLQIEISA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.762408195619756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
365.06008979

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H16ClN3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-N-[(2S)-2-methyl-2,3-dihydro-1H-indol-1-yl]-3-sulfamoylbenzamide

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.6395443223333332

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MASS>
365.835

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.370952383251787

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.852269320760028

> <JCHEM_PKA_STRONGEST_BASIC>
0.09715835173557508

> <JCHEM_POLAR_SURFACE_AREA>
92.5

> <JCHEM_REFRACTIVITY>
103.31340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indapamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07467

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-chloro-N-[(2S)-2-methyl-2,3-dihydro-1H-indol-1-yl]-3-sulfamoylbenzamide

$$$$


name: BL4
definition_checksum: 3a2f0c407cccc10865e964dbc30c98b4
format: sdf
definition:
BL4
  Mrv0541 02241213272D          

 22 25  0  0  0  0            999 V2000
   -0.4442   -1.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442   -1.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703   -0.7590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3566   -1.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549   -1.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549    0.3209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099    1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1168    1.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718    2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    2.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128    2.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578    1.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442    0.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586   -0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731    0.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876   -0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731   -1.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731   -1.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  3  5  1  0  0  0  0
  3  4  1  6  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7 14  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
 14  3  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  2  1  0  0  0  0
 17 21  2  0  0  0  0
 18 16  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07468

> <SMILES>
CC1=C2C(=CC=C1)N=C1N(CC[C@@]1(O)C2=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N2O2/c1-12-6-5-9-14-15(12)16(21)18(22)10-11-20(17(18)19-14)13-7-3-2-4-8-13/h2-9,22H,10-11H2,1H3/t18-/m1/s1

> <INCHI_KEY>
InChIKey=NJBBBRZNBVLTRZ-GOSISDBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.38922113889531

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
292.121177766

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H16N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS)-3a-hydroxy-5-methyl-1-phenyl-1H,2H,3H,3aH,4H-pyrrolo[2,3-b]quinolin-4-one

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.8795248213333338

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MASS>
292.3318

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.545473726950306

> <JCHEM_PKA_STRONGEST_BASIC>
2.3802735905903436

> <JCHEM_POLAR_SURFACE_AREA>
52.9

> <JCHEM_REFRACTIVITY>
87.24510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aS)-3a-hydroxy-5-methyl-1-phenyl-2H,3H-pyrrolo[2,3-b]quinolin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07468

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3aS)-3a-hydroxy-5-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one

$$$$


name: BL6
definition_checksum: fe3231865b3294f92c5cb488e3e60879
format: sdf
definition:
BL6
  Mrv0541 02241213272D          

 22 25  0  0  0  0            999 V2000
    1.0223    1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079    1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066    1.1193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1912    1.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368    1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513    0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0223    0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066    0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462   -0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941   -1.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491   -2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531   -0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079    2.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4928    1.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912    0.0393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   -1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9560   -2.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079   -0.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657   -0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513    1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
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  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  6  0  0  0
  4  5  1  0  0  0  0
  5 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 16  1  0  0  0  0
  9 19  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 18  2  0  0  0  0
 13 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07469

> <SMILES>
CC1=CC=C2C(=C1)N=C1N(CC[C@@]1(O)C2=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N2O2/c1-12-7-8-14-15(11-12)19-17-18(22,16(14)21)9-10-20(17)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3/t18-/m1/s1

> <INCHI_KEY>
InChIKey=KAJFGRLMKVNMLH-GOSISDBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.645889170760704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
292.121177766

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H16N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS)-3a-hydroxy-7-methyl-1-phenyl-1H,2H,3H,3aH,4H-pyrrolo[2,3-b]quinolin-4-one

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.8795248213333338

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MASS>
292.3318

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.548730578573176

> <JCHEM_PKA_STRONGEST_BASIC>
2.345823606532463

> <JCHEM_POLAR_SURFACE_AREA>
52.9

> <JCHEM_REFRACTIVITY>
87.24510000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aS)-3a-hydroxy-7-methyl-1-phenyl-2H,3H-pyrrolo[2,3-b]quinolin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07469

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3aS)-3a-hydroxy-7-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one

$$$$


name: BL7
definition_checksum: 61384ea08baf72c4a81845ccab50840a
format: sdf
definition:
BL7
  Mrv0541 02241213272D          

 21 24  0  0  0  0            999 V2000
   -0.5021   -2.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021   -1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2123   -0.9250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2986   -1.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970   -1.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819   -0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970    0.1549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519    0.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    1.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548    2.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618    2.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138    1.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0589    1.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2123   -0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021    0.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166   -0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166   -0.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311    0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455   -0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455   -0.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311   -1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 21  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07470

> <SMILES>
O[C@@]12CCN(C1=NC1=C(C=CC=C1)C2=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N2O2/c20-15-13-8-4-5-9-14(13)18-16-17(15,21)10-11-19(16)12-6-2-1-3-7-12/h1-9,21H,10-11H2/t17-/m1/s1

> <INCHI_KEY>
InChIKey=DOMYOVZXZIZTRD-QGZVFWFLSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.319275545517968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
278.105527702

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H14N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS)-3a-hydroxy-1-phenyl-1H,2H,3H,3aH,4H-pyrrolo[2,3-b]quinolin-4-one

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
2.366103432

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MASS>
278.3053

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.535484822490105

> <JCHEM_PKA_STRONGEST_BASIC>
2.2540439279566753

> <JCHEM_POLAR_SURFACE_AREA>
52.9

> <JCHEM_REFRACTIVITY>
82.20390000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aS)-3a-hydroxy-1-phenyl-2H,3H-pyrrolo[2,3-b]quinolin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07470

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3aS)-3a-hydroxy-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one

$$$$


name: BLZ
definition_checksum: 789f25c776cab338e18cb746a12b241b
format: sdf
definition:
BLZ
  Mrv0541 02241213272D          

 32 35  0  0  0  0            999 V2000
    2.5859   -4.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715   -4.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1570   -4.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425   -4.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -4.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566   -4.5782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   -3.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566   -3.2433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115   -2.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266   -1.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115   -1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566   -0.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496   -0.1677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3024   -0.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467    1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917    2.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5152    2.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673    1.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123    0.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644    0.1754    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961   -1.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961   -2.2038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636   -0.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5172   -1.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773   -0.0734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425   -3.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1570   -3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715   -3.0858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715   -2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403    0.2663    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 29  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 27  1  0  0  0  0
  8  9  1  0  0  0  0
  9 23  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 22  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  6  0  0  0
 13 32  1  6  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07471

> <SMILES>
[H][C@](C)(OC1=C(SC(=C1)N1C=NC2=CC(OC)=C(OC)C=C12)C(N)=O)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C22H20ClN3O4S/c1-12(13-6-4-5-7-14(13)23)30-19-10-20(31-21(19)22(24)27)26-11-25-15-8-17(28-2)18(29-3)9-16(15)26/h4-12H,1-3H3,(H2,24,27)/t12-/m1/s1

> <INCHI_KEY>
InChIKey=UHCHLTQBLNUYRT-GFCCVEGCSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.745337596341386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
457.08630454

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H20ClN3O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)thiophene-2-carboxamide

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
3.1024000000000007

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MASS>
457.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.131990707131589

> <JCHEM_PKA_STRONGEST_BASIC>
6.001417669228268

> <JCHEM_POLAR_SURFACE_AREA>
88.60000000000001

> <JCHEM_REFRACTIVITY>
128.31609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(5,6-dimethoxy-1,3-benzodiazol-1-yl)thiophene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07471

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[5,6-BIS(METHYLOXY)-1H-BENZIMIDAZOL-1-YL]-3-{[1-(2-CHLOROPHENYL)ETHYL]OXY}-2-THIOPHENECARBOXAMIDE

$$$$


name: 444703
definition_checksum: 80e7d005b642d08b86838b79a4fadd07
format: sdf
definition:
444703
  Mrv0541 02241213272D          

 20 23  0  0  1  0            999 V2000
    4.5933    0.5604    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644   -2.0398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.7170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356    0.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1107    0.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308   -0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2702    0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652    0.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713   -0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5482   -1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467    0.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550    0.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0679   -0.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051    1.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7433    0.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847    1.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039   -0.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9347    2.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245    2.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745    1.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07472

> <SMILES>
CC1=CC(=CC=C1)[C@]12SCCN1C(=O)C1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C17H15NOS/c1-12-5-4-6-13(11-12)17-15-8-3-2-7-14(15)16(19)18(17)9-10-20-17/h2-8,11H,9-10H2,1H3/t17-/m1/s1

> <INCHI_KEY>
InChIKey=FQVDJZWFSZSGGA-QGZVFWFLSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
30.35212388885812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
281.087434797

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H15NOS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9bR)-9b-(3-methylphenyl)-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-5-one

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
4.130055387666667

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MASS>
281.372

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.659410061851963

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
83.28790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9bR)-9b-(3-methylphenyl)-2H,3H-[1,3]thiazolo[2,3-a]isoindol-5-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07472

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(R)-(+)9B-(3-METHYL)PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]ISOINDOL-5(9BH)-ONE

$$$$


name: 444704
definition_checksum: 4147f7af193eec15cf4a88d7da1fd114
format: sdf
definition:
444704
  Mrv0541 02241213272D          

 23 26  0  0  1  0            999 V2000
    3.9904   -0.6931    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323    2.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4618   -0.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0226    1.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4024    0.5711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350    0.0862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0646    0.0874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0675    0.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8105   -0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475    1.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3225    1.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736   -0.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298    0.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497    0.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574    2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353   -1.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507   -0.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155    1.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740   -2.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893   -1.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2468    0.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  1  0  0  0
  7  9  1  0  0  0  0
  7 14  1  6  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07473

> <SMILES>
COC(=O)[C@@H]1CS[C@]2(N1C(=O)C1=CC=CC=C21)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15NO3S/c1-22-17(21)15-11-23-18(12-7-3-2-4-8-12)14-10-6-5-9-13(14)16(20)19(15)18/h2-10,15H,11H2,1H3/t15-,18+/m0/s1

> <INCHI_KEY>
InChIKey=JYIHODAXBBPFQF-MAUKXSAKSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.30787408085362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
325.077264041

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H15NO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (3R,9bR)-5-oxo-9b-phenyl-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
3.4524676503333334

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MASS>
325.382

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1719718078741357

> <JCHEM_POLAR_SURFACE_AREA>
46.61000000000001

> <JCHEM_REFRACTIVITY>
88.84570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3R,9bR)-5-oxo-9b-phenyl-2H,3H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07473

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(R)-(+) 5(9BH)-OXO-9B-PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]ISOINDOL-3-CARBOXYLIC ACID METHYL ESTER

$$$$


definition_checksum: 283aa781a68553d17b309ba05f162f5c
format: sdf
definition:
  Mrv0541 02241213272D          

 30 34  0  0  0  0            999 V2000
    2.7323    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323   -0.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -2.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323   -2.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514   -2.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351   -0.9779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169   -1.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351   -2.3153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5438   -1.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9537   -2.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7805   -2.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1904   -1.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7805   -0.9347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9537   -0.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5438   -0.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5438   -3.0775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9537   -3.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5438   -4.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169   -4.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071   -5.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169   -5.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5438   -5.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9537   -5.2202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -2.4735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5537   -2.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098   -3.4658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -3.2932    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  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  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
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07474

> <SMILES>
CC1=CC(=CC2=C1N=C(N2)C1=C(NCC2=NC=CC=C2)C=CNC1=O)N1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H19N7O/c1-14-10-16(29-9-8-23-13-29)11-18-20(14)28-21(27-18)19-17(5-7-25-22(19)30)26-12-15-4-2-3-6-24-15/h2-11,13H,12H2,1H3,(H,27,28)(H2,25,26,30)

> <INCHI_KEY>
InChIKey=GLTRPHMPCVLOJS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.734301541376524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
397.165108265

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H19N7O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[6-(1H-imidazol-1-yl)-4-methyl-1H-1,3-benzodiazol-2-yl]-4-[(pyridin-2-ylmethyl)amino]-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.8148999999999997

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MASS>
397.4326

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.118497865225361

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.000288686261566

> <JCHEM_PKA_STRONGEST_BASIC>
6.434511763365355

> <JCHEM_POLAR_SURFACE_AREA>
100.52

> <JCHEM_REFRACTIVITY>
124.1326

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[6-(imidazol-1-yl)-4-methyl-1H-1,3-benzodiazol-2-yl]-4-[(pyridin-2-ylmethyl)amino]-1H-pyridin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07474

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[5-(1H-IMIDAZOL-1-YL)-7-METHYL-1H-BENZIMIDAZOL-2-YL]-4-[(PYRIDIN-2-YLMETHYL)AMINO]PYRIDIN-2(1H)-ONE

$$$$


name: BO2
definition_checksum: 8df7d602ab9e7c79c02dc006d17e3a72
format: sdf
definition:
BO2
  Mrv0541 02241213272D          

 30 31  0  0  0  0            999 V2000
   -3.4921   -0.0245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777   -0.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777   -1.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921   -1.6745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2066   -1.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2066   -0.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632   -0.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632    0.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487   -0.4370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -0.0245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6342    0.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9381   -0.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526   -0.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381   -1.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092   -1.2620    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -1.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -1.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399    0.2675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092    0.1469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 29  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  6  0  0  0
 21 30  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07475

> <SMILES>
[H][C@@](CC(C)C)(NC(=O)[C@]([H])(CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1

> <INCHI_KEY>
InChIKey=GXJABQQUPOEUTA-RDJZCZTQSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.59691218439804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
384.196885774

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H25BN4O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R)-3-methyl-1-[(2S)-3-phenyl-2-(pyrazin-2-ylformamido)propanamido]butyl]boronic acid

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.5303000000000004

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MASS>
384.237

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.82409734011327

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.037310355452274

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6960069020998824

> <JCHEM_POLAR_SURFACE_AREA>
124.44000000000001

> <JCHEM_REFRACTIVITY>
99.37379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-3-methyl-1-[(2S)-3-phenyl-2-(pyrazin-2-ylformamido)propanamido]butylboronic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07475

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(1R)-1-(DIHYDROXYBORYL)-3-METHYLBUTYL]-N-(PYRAZIN-2-YLCARBONYL)-L-PHENYLALANINAMIDE

$$$$


name: BOS
definition_checksum: 1c2a6beb683a903dbf98a93638a070c0
format: sdf
definition:
BOS
  Mrv0541 02241213272D          

 20 21  0  0  0  0            999 V2000
   -0.0372    3.8255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372    3.0005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622    3.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7878    3.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372    2.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772    1.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772    0.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372    0.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7517    0.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7517    1.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372   -0.2995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772   -0.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917   -0.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772   -1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917   -1.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372   -1.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7517   -1.5370    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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  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
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07476

> <SMILES>
NS(=O)(=O)C1=CC=C(NC(=O)C2=CC=CC=C2S)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N2O3S2/c14-20(17,18)10-7-5-9(6-8-10)15-13(16)11-3-1-2-4-12(11)19/h1-8,19H,(H,15,16)(H2,14,17,18)

> <INCHI_KEY>
InChIKey=MRLVIVXGUGNENL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.26710305953951

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
308.02893364

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H12N2O3S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-sulfamoylphenyl)-2-sulfanylbenzamide

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
1.7643685709999999

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MASS>
308.376

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.246267017564271

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.345349800888754

> <JCHEM_PKA_STRONGEST_BASIC>
-4.115756113132643

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
81.7592

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-sulfamoylphenyl)-2-sulfanylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07476

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[4-(AMINOSULFONYL)PHENYL]-2-MERCAPTOBENZAMIDE

$$$$


name: BP4
definition_checksum: 00d39c784adf6365049fdff213b32b24
format: sdf
definition:
BP4
  Mrv0541 02241213272D          

 16 17  0  0  0  0            999 V2000
    0.2745   -2.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -2.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -3.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    0.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890   -0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890   -0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -1.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890    1.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    1.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890    2.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400    1.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400    2.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545   -2.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  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
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07477

> <SMILES>
OC(=O)CC1=CC=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)

> <INCHI_KEY>
InChIKey=QRZAKQDHEVVFRX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.12859836566517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
212.083729628

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H12O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-phenylphenyl)acetic acid

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.258219467333333

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MASS>
212.2439

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.713691362956021

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
62.50180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
felbinac

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07477

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
BIPHENYL-4-YL-ACETALDEHYDE

$$$$


name: BP7
definition_checksum: e0494a6af9b5fe6d17db90702261e5db
format: sdf
definition:
BP7
  Mrv0541 02241213272D          

 14 15  0  0  0  0            999 V2000
   -0.2358   -0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786   -0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786   -1.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -1.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358   -1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358   -2.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503   -1.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503   -0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358    0.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503    1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503    1.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786    1.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786    1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07478

> <SMILES>
OC1=C(O)C=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O2/c13-11-7-6-10(8-12(11)14)9-4-2-1-3-5-9/h1-8,13-14H

> <INCHI_KEY>
InChIKey=QDNPCYCBQFHNJC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.88725116752103

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
186.068079564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H10O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-phenylbenzene-1,2-diol

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
3.013340534666666

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MASS>
186.2066

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.59349647960352

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.18963138575036

> <JCHEM_PKA_STRONGEST_BASIC>
-6.29137262333336

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
55.156000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-phenylcatechol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07478

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,1'-BIPHENYL-3,4-DIOL

$$$$


name: BPI
definition_checksum: 113dc8af254bab28f023eced30763faa
format: sdf
definition:
BPI
  Mrv0541 02241213272D          

 24 27  0  0  0  0            999 V2000
    0.3336    0.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480    1.1243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0480    1.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    0.7118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4770    1.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625   -0.1132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4770   -0.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   -1.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336   -1.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954   -1.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099   -1.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243   -0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    0.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099    1.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954    0.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336   -0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   -0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809   -1.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809   -0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954   -0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099   -0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423    1.4163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    1.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682    0.1788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  2 22  1  6  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4 23  1  6  0  0  0
  6  7  1  6  0  0  0
  6 17  1  0  0  0  0
  6 24  1  1  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07479

> <SMILES>
[H][C@@]1(O)CC2=C(C=CC3=C2C2=C(C=CC=C2)C=C3)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O3/c19-15-9-14-13(17(20)18(15)21)8-7-11-6-5-10-3-1-2-4-12(10)16(11)14/h1-8,15,17-21H,9H2/t15-,17-,18-/m1/s1

> <INCHI_KEY>
InChIKey=WCUHTHVUZQCBTI-KBAYOESNSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.349661098389582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
280.109944378

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H16O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R,5R,6R)-tetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-1,7,9,11,13,15,17-heptaene-4,5,6-triol

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.023835254333333

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MASS>
280.3178

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.116566716070437

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.875923612072476

> <JCHEM_PKA_STRONGEST_BASIC>
-3.257969365530193

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
80.67909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5R,6R)-tetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-1,7,9,11,13,15,17-heptaene-4,5,6-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07479

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-2,3,4-TRIOL

$$$$


name: BPM
definition_checksum: 194e1b129d0905bc2804d9ab546e440d
format: sdf
definition:
BPM
  Mrv0541 02241213272D          

 23 24  0  0  0  0            999 V2000
   -0.8317    0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8317   -0.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172   -0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172   -1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5462   -1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5462   -0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8317   -1.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8317   -2.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5462   -3.1671    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606   -3.5796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337   -3.8816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587   -2.4527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172    0.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172    1.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973    2.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    0.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973    0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    1.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262    2.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262    3.0204    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262    3.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512    3.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012    3.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07480

> <SMILES>
OP(O)(=O)OC1=CC=C(CC2=CC=C(OP(O)(O)=O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14O8P2/c14-22(15,16)20-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)21-23(17,18)19/h1-8H,9H2,(H2,14,15,16)(H2,17,18,19)

> <INCHI_KEY>
InChIKey=LGSCVLKUKMBYNC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.565057181358277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
360.016390448

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H14O8P2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-{[4-(phosphonooxy)phenyl]methyl}phenoxy)phosphonic acid

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
2.1501789083333334

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MASS>
360.193

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.09309338908349

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4910427640298156

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
81.5028

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[4-(phosphonooxy)phenyl]methyl}phenoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07480

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-PHOSPHONOOXY-PHENYL-METHYL-[4-PHOSPHONOOXY]BENZEN

$$$$


name: BPQ
definition_checksum: 29414e19aca4c79d2300e2d7866d77e0
format: sdf
definition:
BPQ
  Mrv0541 02241213272D          

 20 21  0  0  0  0            999 V2000
   -3.8033    0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2513    0.8468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4443    0.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923    1.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894   -0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357   -0.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -0.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068   -0.4449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5220   -1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289   -1.4369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414   -0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5484   -0.5509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6103    0.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077   -0.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077    0.7926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511    0.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366   -0.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491   -0.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    0.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222   -0.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  8 14  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
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07481

> <SMILES>
CC(C)(C)OC(=O)NCC1=CNC2=C1C(=O)NC(N)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N5O3/c1-12(2,3)20-11(19)15-5-6-4-14-8-7(6)9(18)17-10(13)16-8/h4H,5H2,1-3H3,(H,15,19)(H4,13,14,16,17,18)

> <INCHI_KEY>
InChIKey=RXVQMCMIOHBKNE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.510695396569197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
279.133139435

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H17N5O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl N-({2-amino-4-oxo-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}methyl)carbamate

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
0.2841025783333337

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MASS>
279.2951

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.061516013984413

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.031706869483262

> <JCHEM_PKA_STRONGEST_BASIC>
5.447512385140267

> <JCHEM_POLAR_SURFACE_AREA>
121.60000000000001

> <JCHEM_REFRACTIVITY>
73.5472

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl N-({2-amino-4-oxo-3H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}methyl)carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07481

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
tert-butyl [(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate

$$$$


name: BPR
definition_checksum: 613bce0d9a63b0afea43ccaa4779172b
format: sdf
definition:
BPR
  Mrv0541 02241213272D          

 17 18  0  0  0  0            999 V2000
   -0.7311    0.9235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861    0.1389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5011   -0.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8367   -1.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111    0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660    0.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129   -2.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193   -0.4423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    0.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714   -1.0554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6250   -0.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0848   -2.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -1.8624    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093    0.2303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073   -1.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  6  0  0  0
  2  5  1  0  0  0  0
  2 16  1  1  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  1  0  0  0
 11 17  1  6  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07482

> <SMILES>
[H][C@]1(CCCN1C(=O)[C@]1([H])CCCN1)B(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C9H17BN2O3/c13-9(7-3-1-5-11-7)12-6-2-4-8(12)10(14)15/h7-8,11,14-15H,1-6H2/t7-,8-/m0/s1

> <INCHI_KEY>
InChIKey=XSBZZZGVAIXJLD-YUMQZZPRSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.54598604051514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
212.133222886

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H17BN2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R)-1-{[(2S)-pyrrolidin-2-yl]carbonyl}pyrrolidin-2-yl]boronic acid

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-0.06219999999999937

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MASS>
212.054

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.817814215935647

> <JCHEM_POLAR_SURFACE_AREA>
72.8

> <JCHEM_REFRACTIVITY>
50.9088

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-{[(2S)-pyrrolidin-2-yl]carbonyl}pyrrolidin-2-ylboronic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07482

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-N-[(2R)-2-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-YL]-N-[(5R)-5-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-YL]-L-PROLINAMIDE

$$$$


name: BPS
definition_checksum: b0dec0e317a51e4d61a023010f76a2ca
format: sdf
definition:
BPS
  Mrv0541 02241213272D          

 15 16  0  0  0  0            999 V2000
   -1.0835    0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691   -0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691   -1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835   -1.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980   -1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980   -0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454    0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454    1.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599    1.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743    1.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743    0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599   -0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454   -1.4153    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    0.3454   -2.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599   -1.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  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
 13 14  1  6  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07483

> <SMILES>
O[S@@](=O)C1=CC=CC=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O2S/c13-15(14)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,(H,13,14)

> <INCHI_KEY>
InChIKey=LZCLZDCSBDVAOV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.300691168051788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
218.040150254

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H10O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(R)-2-phenylbenzene-1-sulfinic acid

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.583595676333333

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MASS>
218.272

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9600242438728586

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
62.34030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-2-phenylbenzenesulfinic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07483

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,1'-BIPHENYL-2-SULFINIC ACID

$$$$


name: BPX
definition_checksum: f3ab9d4e8ac9a43e1ed274b41ec4280a
format: sdf
definition:
BPX
  Mrv0541 02241213272D          

 20 20  0  0  0  0            999 V2000
   -2.3003   -0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147   -0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3003    1.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858   -0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713   -0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569   -0.1832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1569    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713    1.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576    1.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   -0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846   -0.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    0.5312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010   -0.1832    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4155    0.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010   -1.0082    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6625    0.1087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  6  0  0  0
  8 20  1  6  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  CHG  2  17   1  19  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07484

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(CC(O)(O)C[N+]([O-])=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO6/c14-11(15)10(6-9-4-2-1-3-5-9)7-12(16,17)8-13(18)19/h1-5,10,16-17H,6-8H2,(H,14,15)/t10-/m1/s1

> <INCHI_KEY>
InChIKey=CGGNZMVODZPHHK-SNVBAGLBSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
24.95405181028459

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
269.089937217

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H15NO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-benzyl-4,4-dihydroxy-5-nitropentanoic acid

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
1.0958303590000003

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MASS>
269.2506

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.1792286527849285

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8983966143453945

> <JCHEM_PKA_STRONGEST_BASIC>
-4.363773673672992

> <JCHEM_POLAR_SURFACE_AREA>
123.57999999999998

> <JCHEM_REFRACTIVITY>
64.93730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-benzyl-4,4-dihydroxy-5-nitropentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07484

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-4,4-dihydroxy-5-nitro-2-(phenylmethyl)pentanoic acid

$$$$


name: BPZ
definition_checksum: 699541ec6346fad1149816c0c59c4ca2
format: sdf
definition:
BPZ
  Mrv0541 02241213272D          

 20 22  0  0  0  0            999 V2000
    0.2357    3.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357   -0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0465   -0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4838   -1.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785   -0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8589    0.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714    0.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2017    0.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142    0.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9195   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1071   -0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  5  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  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 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 20  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07485

> <SMILES>
OC1=CC=C(C=C1)C1(CCCCC1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20O2/c19-16-8-4-14(5-9-16)18(12-2-1-3-13-18)15-6-10-17(20)11-7-15/h4-11,19-20H,1-3,12-13H2

> <INCHI_KEY>
InChIKey=SDDLEVPIDBLVHC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.364609931091678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
268.146329884

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[1-(4-hydroxyphenyl)cyclohexyl]phenol

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
4.914955508333334

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MASS>
268.3502

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.368043646933895

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.759420070857114

> <JCHEM_PKA_STRONGEST_BASIC>
-5.462604261567926

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
91.27590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[1-(4-hydroxyphenyl)cyclohexyl]phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07485

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4,4'-cyclohexane-1,1-diyldiphenol

$$$$


name: BQM
definition_checksum: f9b1381dbb3cc9ee0ad9c9a75b5de2bc
format: sdf
definition:
BQM
  Mrv0541 02241213272D          

 32 34  0  0  0  0            999 V2000
    0.3856    2.9567    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856    2.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    2.1317    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394    2.1317    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856    1.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288    0.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433    1.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    1.7192    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558    0.5922    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8718    2.1136    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001    0.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146    1.3067    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291    0.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2435    1.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    0.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725    1.3067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2435   -0.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291    0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001    0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856   -0.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288    0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433   -0.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433   -1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578   -1.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722   -1.1683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578   -2.4058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433   -2.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433   -3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578   -4.0558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722   -3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722   -2.8183    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
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07486

> <SMILES>
NC1=CC=CC(SC2=CC=C(\C=C\C(=O)N3CCOCC3)C(=C2C(F)(F)F)C(F)(F)F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H18F6N2O2S/c22-20(23,24)18-13(5-7-17(30)29-8-10-31-11-9-29)4-6-16(19(18)21(25,26)27)32-15-3-1-2-14(28)12-15/h1-7,12H,8-11,28H2/b7-5+

> <INCHI_KEY>
InChIKey=KLSZVPNVFKKIRD-FNORWQNLSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.191011263861085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
476.09931775

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H18F6N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-{4-[(3-aminophenyl)sulfanyl]-2,3-bis(trifluoromethyl)phenyl}-1-(morpholin-4-yl)prop-2-en-1-one

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
4.6735157990000005

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
476.435

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.2995283238210584

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
113.08189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-{4-[(3-aminophenyl)sulfanyl]-2,3-bis(trifluoromethyl)phenyl}-1-(morpholin-4-yl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07486

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline

$$$$


name: BR3
definition_checksum: d4410f1a17cb6e11ffaa2dc63619f300
format: sdf
definition:
BR3
  Mrv0541 02241213272D          

 17 18  0  0  0  0            999 V2000
   -3.0639    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494    0.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349    0.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204    0.4874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2060    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085    0.4874    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.2230    0.8999    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5085   -0.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204   -0.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494   -0.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783   -0.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783    0.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4928   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204    1.0714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085    1.2160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  6 17  1  6  0  0  0
M  CHG  1   7  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07487

> <SMILES>
[H][C@@]1(C[P@@]([H])([O-])=O)CCC2=CC(C)=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15O3P/c1-8-2-5-11-9(6-8)3-4-10(14-11)7-15(12)13/h2,5-6,10,15H,3-4,7H2,1H3,(H,12,13)/p-1/t10-/m0/s1

> <INCHI_KEY>
InChIKey=QTHZTDVLJRQOGF-JTQLQIEISA-M

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.812714874104067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
225.068055826

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C11H14O3P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2S)-6-methyl-3,4-dihydro-2H-1-benzopyran-2-yl]methyl}phosphinate

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.5996000000000004

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MASS>
225.2008

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1903582398001253

> <JCHEM_PKA_STRONGEST_BASIC>
-4.850370379856335

> <JCHEM_POLAR_SURFACE_AREA>
49.36

> <JCHEM_REFRACTIVITY>
57.509100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-6-methyl-3,4-dihydro-2H-1-benzopyran-2-yl]methylphosphinate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07487

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(6-METHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL)METHYLPHOSPHINATE

$$$$


name: BRK
definition_checksum: 2665bf290214e9768fa07a7ea7db0b51
format: sdf
definition:
BRK
  Mrv0541 02241213272D          

 25 27  0  0  0  0            999 V2000
   -3.9133    2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1988    2.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4843    2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698    2.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554    2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4843    1.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698    1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554    1.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409    1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736    1.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409    0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265   -0.2440    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083   -0.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930    0.0109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7534   -1.0287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716   -1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5565   -1.6961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770   -1.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7126   -0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330   -0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180   -1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384   -1.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740   -0.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824   -2.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619   -2.2773    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  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  2  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  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07488

> <SMILES>
COC1=CC=C(C=C1)\N=C1\NC(N)=C(S1)C(=O)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17N3O3S/c1-23-13-7-3-11(4-8-13)15(22)16-17(19)21-18(25-16)20-12-5-9-14(24-2)10-6-12/h3-10H,19H2,1-2H3,(H,20,21)

> <INCHI_KEY>
InChIKey=XQKUGFIWKSKCDL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.309139732485804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
355.099062115

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H17N3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-5-[(4-methoxyphenyl)carbonyl]-2-[(4-methoxyphenyl)imino]-2,3-dihydro-1,3-thiazol-4-amine

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
3.1808966119999997

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MASS>
355.411

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.839849207168502

> <JCHEM_PKA_STRONGEST_BASIC>
3.7751037594386254

> <JCHEM_POLAR_SURFACE_AREA>
85.94

> <JCHEM_REFRACTIVITY>
110.56850000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-5-[(4-methoxyphenyl)carbonyl]-2-[(4-methoxyphenyl)imino]-3H-1,3-thiazol-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07488

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{(2Z)-4-AMINO-2-[(4-METHOXYPHENYL)IMINO]-2,3-DIHYDRO-1,3-THIAZOL-5-YL}(4-METHOXYPHENYL)METHANONE

$$$$


name: BRQ
definition_checksum: 59e899a49ed9b5b520fb4340beac7f3f
format: sdf
definition:
BRQ
  Mrv0541 02241213272D          

 23 25  0  0  0  0            999 V2000
   -1.3662    1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    2.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952    1.6990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    2.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    2.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    2.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    1.6990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    0.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301    0.3891    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047    0.3891    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3498   -0.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8347   -1.0630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752   -0.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9601   -1.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806   -0.9767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246   -1.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095   -2.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7739   -3.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466   -3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3821   -4.0777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315   -2.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959   -1.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07489

> <SMILES>
NC1=C(SC(NC2=CC(Cl)=CC=C2)=[NH+]1)C(=O)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H11ClFN3OS/c17-10-2-1-3-12(8-10)20-16-21-15(19)14(23-16)13(22)9-4-6-11(18)7-5-9/h1-8H,19H2,(H,20,21)/p+1

> <INCHI_KEY>
InChIKey=WWGPTHOMFHDEEC-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.336265438091345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
348.037363623

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C16H12ClFN3OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-2-[(3-chlorophenyl)amino]-5-[(4-fluorophenyl)carbonyl]-1,3-thiazol-3-ium

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
5.510285022666667

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MASS>
348.802

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.405157697767663

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.121376261862757

> <JCHEM_PKA_STRONGEST_BASIC>
1.9200422750850565

> <JCHEM_POLAR_SURFACE_AREA>
69.25999999999999

> <JCHEM_REFRACTIVITY>
99.49929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-2-[(3-chlorophenyl)amino]-5-[(4-fluorophenyl)carbonyl]-1,3-thiazol-3-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07489

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{[4-AMINO-2-(3-CHLOROANILINO)-1,3-THIAZOL-5-YL](4-FLUOROPHENYL)METHANONE

$$$$


name: BRS
definition_checksum: 77360437c5b2137b952815c6ee955b3e
format: sdf
definition:
BRS
  Mrv0541 02241213272D          

 23 24  0  0  0  0            999 V2000
   -0.8753    1.9460    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8753    2.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898    1.5335    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9826    1.9460    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6971    1.5335    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9826    2.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536    1.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681    1.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681    0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536    0.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608    0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608    1.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753    0.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753   -0.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608   -0.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608   -1.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753   -2.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898   -1.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898   -0.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3042   -2.1790    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -0.5290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2681   -0.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480   -0.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 12  1  0  0  0  0
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  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  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
 18 20  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  1  0  0  0
M  CHG  4   1   1   3  -1   4   1   5  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07490

> <SMILES>
[H][C@@](C)(C1=CC=C(Cl)C=C1)C1=CC(=CC(=C1O)[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H11ClN2O5/c1-8(9-2-4-10(15)5-3-9)12-6-11(16(19)20)7-13(14(12)18)17(21)22/h2-8,18H,1H3/t8-/m1/s1

> <INCHI_KEY>
InChIKey=MOZUMFSUQQHSCO-MRVPVSSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.44080920184637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
322.035649179

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H11ClN2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R)-1-(4-chlorophenyl)ethyl]-4,6-dinitrophenol

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
4.532506672666667

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MASS>
322.701

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.394828164221175

> <JCHEM_PKA_STRONGEST_BASIC>
-7.568071521064664

> <JCHEM_POLAR_SURFACE_AREA>
111.86999999999999

> <JCHEM_REFRACTIVITY>
81.7789

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R)-1-(4-chlorophenyl)ethyl]-4,6-dinitrophenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07490

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[1-(4-CHLORO-PHENYL)-ETHYL]-4,6-DINITRO-PHENOL

$$$$


name: BRV
definition_checksum: 895a8630e88b62cc0b073b1d6c3c4f6c
format: sdf
definition:
BRV
  Mrv0541 02241213282D          

 16 16  0  0  0  0            999 V2000
    0.1059   -1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230    0.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204   -0.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059   -0.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -0.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349    0.9265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230   -0.7235    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5349   -0.7235    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1059    1.7515    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085    0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059    0.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375    0.5140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230    1.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -1.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204   -1.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  2  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07491

> <SMILES>
NC1=C(Br)C(C(O)=O)=C(Br)C(C(O)=O)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C8H4Br3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16)

> <INCHI_KEY>
InChIKey=KGKQFJKPOZCZLD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.291600923496382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
414.769045562

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H4Br3NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-amino-2,4,6-tribromobenzene-1,3-dicarboxylic acid

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.7657435539999997

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MASS>
417.834

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.39093432517756

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.55336549979279

> <JCHEM_PKA_STRONGEST_BASIC>
0.15913100175021422

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
68.13919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-2,4,6-tribromobenzene-1,3-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07491

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-amino-2,4,6-tribromobenzene-1,3-dicarboxylic acid

$$$$


name: BRX
definition_checksum: e0e983e8ae192dd4e4f9a464c5200bac
format: sdf
definition:
BRX
  Mrv0541 02241213282D          

 22 22  0  0  0  0            999 V2000
   23.5599   20.9627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5599   20.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8455   19.7252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1310   20.1377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1310   20.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4165   21.3752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4165   19.7252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4165   18.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7020   20.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9876   19.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2731   20.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2731   20.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5586   21.3752    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   18.5586   22.2002    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.8442   20.9627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9876   21.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7020   20.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2744   19.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9889   20.1377    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   24.2744   18.9002    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   22.6367   20.4297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9222   19.4332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 21  1  6  0  0  0
  5  6  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  7 22  1  1  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  CHG  2  13   1  14  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07492

> <SMILES>
[H][C@](CO)(NC(=O)C(Br)Br)[C@]([H])(O)C1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12Br2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1

> <INCHI_KEY>
InChIKey=UWOHGNMWBGIRAQ-RKDXNWHRSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.16802757633841

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
409.911296798

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12Br2N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-dibromo-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
0.5598627120000004

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MASS>
412.031

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.587788196138124

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.6674125630258105

> <JCHEM_PKA_STRONGEST_BASIC>
-2.794833964442377

> <JCHEM_POLAR_SURFACE_AREA>
115.38

> <JCHEM_REFRACTIVITY>
78.8339

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-dibromo-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07492

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
BROMAMPHENICOL

$$$$


name: BRY
definition_checksum: 0e59c4e7ec06dd063686023bfc029f2c
format: sdf
definition:
BRY
  Mrv0541 02241213282D          

 21 24  0  0  0  0            999 V2000
   -0.2315    1.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161    1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161    0.2557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6292    1.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577    2.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731    2.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600    2.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234   -0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615   -1.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234   -2.1187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8080   -1.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8080   -1.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225   -2.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370   -1.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370   -1.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225   -0.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865   -1.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784    0.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515   -0.6263    0.0000 Br  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  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  9  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  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 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07493

> <SMILES>
BrC1=CC2=C(NC(=O)\C2=C2/NC3=C(C=CC=C3)C2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H9BrN2O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)14-15(20)9-3-1-2-4-11(9)18-14/h1-7,18H,(H,19,21)/b14-13-

> <INCHI_KEY>
InChIKey=IEQQJQHHJMQETK-YPKPFQOOSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.991148497362605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
339.984740189

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H9BrN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-bromo-3-(3-oxo-2,3-dihydro-1H-indol-2-ylidene)-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.203619620333333

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MASS>
341.159

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.603479943618712

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.251268264782876

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5628487071247203

> <JCHEM_POLAR_SURFACE_AREA>
58.199999999999996

> <JCHEM_REFRACTIVITY>
86.61820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-bromo-3-(3-oxo-1H-indol-2-ylidene)-1H-indol-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07493

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2Z)-5'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE AMMONIATE

$$$$


name: BS1
definition_checksum: 32a10cf80943f21026dcfa1361fd6589
format: sdf
definition:
BS1
  Mrv0541 02241213282D          

 29 33  0  0  0  0            999 V2000
   -2.1257   -1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -1.7438    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7183   -2.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -1.2946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2764   -1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463   -2.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257   -1.7877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7057   -0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220   -0.4318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4104   -0.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103   -0.1886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939    0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489    1.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656    0.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801    1.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801    1.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656    2.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489    1.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939    2.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982    2.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562    1.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436    0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856    0.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630    0.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982    0.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803   -1.2998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1920   -1.9303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511    0.1478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 27  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  6  0  0  0
  9 29  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07494

> <SMILES>
[H][C@]12CC[C@]([H])(C[C@]([H])(C1)OC1C3=CC=CC=C3CCC3=C1C=CC=C3)[N+]2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H30NO/c1-25(2)19-13-14-20(25)16-21(15-19)26-24-22-9-5-3-7-17(22)11-12-18-8-4-6-10-23(18)24/h3-10,19-21,24H,11-16H2,1-2H3/q+1/t19-,20+,21-

> <INCHI_KEY>
InChIKey=BADPXOSJBUEVTR-WKCHPHFGSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
40.99733853543184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
348.232739587

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C24H30NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,5S)-8,8-dimethyl-3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yloxy}-8-azabicyclo[3.2.1]octan-8-ium

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
0.5861807328615876

> <ALOGPS_LOGS>
-8.14

> <JCHEM_MASS>
348.5011

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2339185718381085

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
118.43420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,5S)-8,8-dimethyl-3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yloxy}-8-azabicyclo[3.2.1]octan-8-ium

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07494

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3-EXO)-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8,8-DIMETHYL-8-AZONIABICYCLO[3.2.1]OCTANE

$$$$


name: BSM
definition_checksum: d12564875133127719d46e08357a14e4
format: sdf
definition:
BSM
  Mrv0541 02241213282D          

 27 29  0  0  0  0            999 V2000
   -0.7784    3.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    2.8077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    1.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    0.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784    1.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784    0.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    0.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640   -0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314   -0.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5160   -0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875    0.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291   -1.2743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9137   -1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5268   -1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765   -1.7618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485   -1.7618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -0.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881   -0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443    0.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158    1.1466    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9573   -0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    0.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858   -1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012   -1.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297   -2.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  2  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
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  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
 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
 19 26  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
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07495

> <SMILES>
CCNC(=O)C1=NNC(=C1C1=CC=C(OC)C=C1)C1=CC(Cl)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18ClN3O4/c1-3-21-19(26)18-16(10-4-6-11(27-2)7-5-10)17(22-23-18)12-8-13(20)15(25)9-14(12)24/h4-9,24-25H,3H2,1-2H3,(H,21,26)(H,22,23)

> <INCHI_KEY>
InChIKey=HUNAOTXNHVALTN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.22367808443005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
387.098583786

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H18ClN3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
3.1480990633333334

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MASS>
387.817

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.253069199110334

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.840767617536049

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3161524382595785

> <JCHEM_POLAR_SURFACE_AREA>
107.47

> <JCHEM_REFRACTIVITY>
103.47679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07495

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDE

$$$$


name: BSU
definition_checksum: 70a9d3c586ccb822619e1336d529df97
format: sdf
definition:
BSU
  Mrv0541 02241213282D          

 16 17  0  0  0  0            999 V2000
   -0.9845   -0.2601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701    0.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701    0.9774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -1.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701   -1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701   -2.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -2.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -2.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    2.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    2.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    2.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    1.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    0.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  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
 11 12  2  0  0  0  0
 11 16  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07496

> <SMILES>
O=C(NC1=CC=CC=C1)NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)

> <INCHI_KEY>
InChIKey=GWEHVDNNLFDJLR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.914953291481243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
212.094963016

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H12N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-diphenylurea

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.1186551609999995

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MASS>
212.2472

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.354146234688113

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.534015595804641

> <JCHEM_PKA_STRONGEST_BASIC>
-4.539614945606808

> <JCHEM_POLAR_SURFACE_AREA>
41.129999999999995

> <JCHEM_REFRACTIVITY>
66.05280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diphenylurea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07496

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,3-DIPHENYLUREA

$$$$


name: BTI
definition_checksum: 0a2b118f28681d94b94f91825bd60c54
format: sdf
definition:
BTI
  Mrv0541 02241213282D          

 18 19  0  0  0  0            999 V2000
   -3.2288   -0.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9432    0.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143    0.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998   -0.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853    0.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -0.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3436    0.1558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4298    0.9763    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    0.4334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4030    0.0978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167   -0.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -1.2747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098   -0.8942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973   -0.1797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1461    0.4738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400    0.8673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065   -0.6137    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  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
 10 15  1  0  0  0  0
 10 17  1  1  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 18  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07497

> <SMILES>
[H][C@@]1(CCCCC=O)SC[C@]2([H])NC(=O)N[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O2S/c13-5-3-1-2-4-8-9-7(6-15-8)11-10(14)12-9/h5,7-9H,1-4,6H2,(H2,11,12,14)/t7-,8-,9-/m0/s1

> <INCHI_KEY>
InChIKey=ARDNWGMSCXSPBF-CIUDSAMLSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.931443597764137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
228.093248456

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanal

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
0.1608073956666667

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MASS>
228.311

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.546618209182089

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.588709139585646

> <JCHEM_PKA_STRONGEST_BASIC>
-1.863635867642953

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
59.12549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanal

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07497

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTANAL

$$$$


name: BTO
definition_checksum: 4aeac8356dda24ec38609fd8d06d1966
format: sdf
definition:
BTO
  Mrv0541 02241213282D          

 20 21  0  0  0  0            999 V2000
   -3.8900   -0.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3749   -0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0394   -1.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189   -1.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7340   -0.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695   -0.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5243   -2.1490    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.3448   -2.0628    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.1887   -2.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9135   -0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3615   -0.3735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -0.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -0.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -0.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646   -0.2966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.5341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940   -1.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010   -1.7011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  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
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5 10  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 20  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 19  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  2  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  2   7   1   8  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07498

> <SMILES>
OC(=O)CCCC1=NC(=NO1)C1=CC(=CC=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H11N3O5/c16-11(17)6-2-5-10-13-12(14-20-10)8-3-1-4-9(7-8)15(18)19/h1,3-4,7H,2,5-6H2,(H,16,17)

> <INCHI_KEY>
InChIKey=LQQYZJRCWBRIMW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.724092296324418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
277.069870477

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H11N3O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.5308650823333334

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MASS>
277.2328

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0552803798566615

> <JCHEM_PKA_STRONGEST_BASIC>
-2.599071596297038

> <JCHEM_POLAR_SURFACE_AREA>
122.04

> <JCHEM_REFRACTIVITY>
79.34489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07498

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID

$$$$


name: BTZ
definition_checksum: 29a63028031a595cfc53083bbaf752dd
format: sdf
definition:
BTZ
  Mrv0541 02241213282D          

 21 22  0  0  0  0            999 V2000
   -5.1984   -0.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -1.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308    0.0063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163   -0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982    0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127   -0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271    0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561    0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416   -0.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705   -0.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561    0.8313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597    0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459    0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5529    0.9983    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9654    0.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134   -0.3293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0054   -0.3453    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0916    0.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3379    0.8107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859    0.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13 17  1  0  0  0  0
 13  2  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
 16 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 19  2  0  0  0  0
 21  1  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07499

> <SMILES>
NC(=N)NCCCCNC(=O)C1=CSC(=N1)C1=CSC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N6OS2/c13-12(14)16-4-2-1-3-15-10(19)8-6-21-11(18-8)9-5-20-7-17-9/h5-7H,1-4H2,(H,15,19)(H4,13,14,16)

> <INCHI_KEY>
InChIKey=VSIFMASDYAMOAN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
33.98823411802458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
324.082700544

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H16N6OS2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-carbamimidamidobutyl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
0.6081864879999999

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MASS>
324.425

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.620258135826138

> <JCHEM_PKA_STRONGEST_BASIC>
11.97277115056467

> <JCHEM_POLAR_SURFACE_AREA>
116.78

> <JCHEM_REFRACTIVITY>
102.98189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-carbamimidamidobutyl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07499

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-{[amino(imino)methyl]amino}butyl)-2,4'-bi-1,3-thiazole-4-carboxamide

$$$$


name: BVL
definition_checksum: 851009c9f317ab28c5318d54ca60d95a
format: sdf
definition:
BVL
  Mrv0541 02241213282D          

 25 26  0  0  0  0            999 V2000
   -3.2984   -0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129   -2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984   -2.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840   -2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550    1.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695   -0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695   -0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840   -1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129   -1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7274   -2.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406   -0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406   -0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550   -1.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739   -1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884   -0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029   -1.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173   -0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884   -0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029    1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318    1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  6  7  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9  4  2  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  2  1  0  0  0  0
 12 20  1  0  0  0  0
 12  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 16  2  0  0  0  0
 15 13  1  0  0  0  0
 16 19  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 21  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07500

> <SMILES>
COC1=CC(O)=C(C=C1CC=C(C)C)C(=O)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O4/c1-14(2)4-8-16-12-18(20(24)13-21(16)25-3)19(23)11-7-15-5-9-17(22)10-6-15/h4-7,9-13,22,24H,8H2,1-3H3/b11-7+

> <INCHI_KEY>
InChIKey=ZUGCRBMNFSAUOC-YRNVUSSQSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.365412614301356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
338.151809192

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H22O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
5.504090399333334

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MASS>
338.397

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.080504951155486

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.02818990239253

> <JCHEM_PKA_STRONGEST_BASIC>
-4.858005623496112

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
101.54480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bavachalcone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07500

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

$$$$


name: BWP
definition_checksum: 7d70e6509b3e3c57329be16189e96943
format: sdf
definition:
BWP
  Mrv0541 02241213282D          

 30 32  0  0  0  0            999 V2000
    1.4457   -1.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8411    0.7808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8411    1.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1266    0.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122    1.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1266    2.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122    0.7808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977    4.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    4.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    3.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977    2.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122    4.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -2.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122   -1.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122    3.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122   -0.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -1.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -0.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -0.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -2.1067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1266    2.8433    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1602   -2.1067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8747   -1.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891   -2.1067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036   -1.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891   -2.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602   -2.9317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602   -1.5227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  6 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 16 19  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  1  0  0  0
 24 30  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07501

> <SMILES>
[H][C@@](O)(COC1=CC=C(NC2=NC(NC3=CC=CC=C3)=C(Br)C=N2)C=C1)CN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H24BrN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26)/t17-/m0/s1

> <INCHI_KEY>
InChIKey=MEIJADBULOETOV-KRWDZBQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
46.2984864787459

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
457.111337684

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H24BrN5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-bromo-2-N-{4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-N-phenylpyrimidine-2,4-diamine

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
4.202221498666667

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MASS>
458.352

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.25906826958068

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.6266986621252

> <JCHEM_PKA_STRONGEST_BASIC>
8.69862351086256

> <JCHEM_POLAR_SURFACE_AREA>
82.54

> <JCHEM_REFRACTIVITY>
118.02180000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-bromo-2-N-{4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-N-phenylpyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07501

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL

$$$$


name: BXZ
definition_checksum: 0b348862d5389cbdfc40c73d1dc907e4
format: sdf
definition:
BXZ
  Mrv0541 02241213282D          

 19 21  0  0  0  0            999 V2000
    2.2773    0.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628    0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483    0.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483    1.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773    1.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917    2.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637    1.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4212    1.2736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637    0.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912   -0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3608   -0.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058   -1.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -1.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2532   -1.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9982   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503    0.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -2.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579   -2.1893    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07502

> <SMILES>
OC1=CC2=C(C=C1)C(=NO2)C1=CC(Br)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C13H8BrNO4/c14-9-4-8(10(17)5-11(9)18)13-7-2-1-6(16)3-12(7)19-15-13/h1-5,16-18H

> <INCHI_KEY>
InChIKey=LZACPHWPRDKUPK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.030368656871122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
320.963670396

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H8BrNO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-bromo-6-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-1,3-diol

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.247801444

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MASS>
322.111

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.643296922334269

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.437471662405722

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9646158649658093

> <JCHEM_POLAR_SURFACE_AREA>
86.72000000000001

> <JCHEM_REFRACTIVITY>
72.15740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-bromo-6-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07502

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-bromo-6-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-diol

$$$$


name: BYM
definition_checksum: 975771ece7e278089877d4d9d64f3350
format: sdf
definition:
BYM
  Mrv0541 02241213282D          

 19 21  0  0  0  0            999 V2000
    1.9220   -1.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421   -1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888    0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888    1.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    1.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584    0.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    1.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -1.9539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872   -1.1693    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067   -0.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734    0.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734    1.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771    0.5607    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    0.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771    1.3706    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  1 14  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07503

> <SMILES>
FC1(F)OC2=C(O1)C=C(\C=C1/SC(=O)NC1=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C11H5F2NO4S/c12-11(13)17-6-2-1-5(3-7(6)18-11)4-8-9(15)14-10(16)19-8/h1-4H,(H,14,15,16)/b8-4-

> <INCHI_KEY>
InChIKey=SRLVNYDXMUGOFI-YWEYNIOJSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.808000395376173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
284.990734753

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H5F2NO4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-5-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
2.8659368526666666

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MASS>
285.224

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.402612381489841

> <JCHEM_PKA_STRONGEST_BASIC>
-5.023444552479206

> <JCHEM_POLAR_SURFACE_AREA>
64.63000000000001

> <JCHEM_REFRACTIVITY>
60.05780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07503

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5E)-5-[(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)METHYLENE]-1,3-THIAZOLIDINE-2,4-DIONE

$$$$


name: BYP
definition_checksum: cdfd6aa8fc19c07673ffad9445089b01
format: sdf
definition:
BYP
  Mrv0541 02241213282D          

 30 32  0  0  0  0            999 V2000
    1.4827   -1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041    0.7286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041    1.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0897    0.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752    1.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0897    1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752    0.7286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607    4.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537    4.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537    3.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607    2.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752    4.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607   -2.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752   -1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752    3.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537   -1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607   -0.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   -2.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607    1.9661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0897   -0.5089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0897    2.7911    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1972   -2.1589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9116   -1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261   -2.1589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3406   -1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261   -2.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972   -2.9839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972   -1.5750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  6 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 16 19  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  6  0  0  0
 24 30  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07504

> <SMILES>
[H][C@](O)(COC1=CC=C(NC2=NC(NC3=CC=CC=C3)=C(Br)C=N2)C=C1)CN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H24BrN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26)/t17-/m1/s1

> <INCHI_KEY>
InChIKey=MEIJADBULOETOV-QGZVFWFLSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
46.25661172237901

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
457.111337684

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H24BrN5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-bromo-2-N-{4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-N-phenylpyrimidine-2,4-diamine

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
4.202221498666667

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MASS>
458.352

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.25906826958068

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.6266986621252

> <JCHEM_PKA_STRONGEST_BASIC>
8.69862351086256

> <JCHEM_POLAR_SURFACE_AREA>
82.54

> <JCHEM_REFRACTIVITY>
118.02180000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-bromo-2-N-{4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-N-phenylpyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07504

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL

$$$$


name: BZN
definition_checksum: 3042e1b826416d0102ebffc68988050f
format: sdf
definition:
BZN
  Mrv0541 02241213282D          

 31 33  0  0  0  0            999 V2000
    0.8038   -0.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501   -0.0698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1363    0.7507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9433    0.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558    0.2077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6644   -0.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6644   -1.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789   -1.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789   -2.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6644   -2.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933   -2.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501   -1.7198    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624   -2.4343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4626   -1.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646   -2.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4790   -1.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935   -2.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935   -2.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4790   -3.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646   -2.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053    2.1097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9183    2.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468    3.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599    4.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884    4.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4038    5.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093    4.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378    3.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -0.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088    0.5414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  6  0  0  0
  2 30  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  1  0  0  0
  3 31  1  6  0  0  0
  4  6  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07505

> <SMILES>
[H][C@]1(COCC2=CC=CC=C2)CNC[C@]1([H])CN(CC(C)C)S(=O)(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H32N2O3S/c1-19(2)15-25(29(26,27)23-11-7-4-8-12-23)16-21-13-24-14-22(21)18-28-17-20-9-5-3-6-10-20/h3-12,19,21-22,24H,13-18H2,1-2H3/t21-,22-/m1/s1

> <INCHI_KEY>
InChIKey=DGURGFSAQIBQCO-FGZHOGPDSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
46.04383092631218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
416.21336359

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H32N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl]methyl}-N-(2-methylpropyl)benzenesulfonamide

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
3.309729451

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MASS>
416.577

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.062384161564394

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
117.69340000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{[(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl]methyl}-N-(2-methylpropyl)benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07505

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl)-N-(2-methylpropyl)benzenesulfonamide

$$$$


name: BZS
definition_checksum: 5fc855109c1bec0977b49cf12dc275cd
format: sdf
definition:
BZS
  Mrv0541 02241213282D          

 16 16  0  0  0  0            999 V2000
   -1.9841   -0.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697   -0.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552   -0.3406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5552    0.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593   -0.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737   -0.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737    0.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882   -0.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882    0.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -0.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027    0.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986   -0.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841    0.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    0.8969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    0.8969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609   -0.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  1  0  0  0
  3 16  1  1  0  0  0
  4 14  2  0  0  0  0
  4 15  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
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07506

> <SMILES>
[H][C@](CC(O)=O)(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1

> <INCHI_KEY>
InChIKey=GTOFKXZQQDSVFH-SECBINFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.495373282471746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
208.073558872

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-benzylbutanedioic acid

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.7228759486666667

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MASS>
208.2106

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.768364044025947

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2465078579795295

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
52.807500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-2-benzylsuccinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07506

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-BENZYLSUCCINIC ACID

$$$$


name: C00
definition_checksum: 3b8f45dffd71f2b0e2c0cc2ab8e5bb0b
format: sdf
definition:
C00
  Mrv0541 02241213282D          

 25 28  0  0  0  0            999 V2000
    3.2541    0.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541    0.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252    0.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252    0.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396    2.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    1.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069    1.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819    1.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1569   -1.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856   -0.9496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396   -0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556    0.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    1.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396    1.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694    1.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194   -0.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7444   -0.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069   -1.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194   -2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7444   -2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4 19  2  0  0  0  0
  5 19  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 20  1  0  0  0  0
 13 22  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07507

> <SMILES>
CC1=C2C(=O)N(C(=O)C2=CC=C1)C1=CC(=CC=C1O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H15NO3/c1-13-6-5-9-16-19(13)21(25)22(20(16)24)17-12-15(10-11-18(17)23)14-7-3-2-4-8-14/h2-12,23H,1H3

> <INCHI_KEY>
InChIKey=ROMNEYAQUBNRLR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.28591593115412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
329.105193351

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H15NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-hydroxy-5-phenylphenyl)-4-methyl-2,3-dihydro-1H-isoindole-1,3-dione

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.432138982333335

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MASS>
329.3487

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.153214061706265

> <JCHEM_PKA_STRONGEST_BASIC>
-1.942328348935693

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
96.1474

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-hydroxy-5-phenylphenyl)-4-methylisoindole-1,3-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07507

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione

$$$$


name: C02
definition_checksum: e6e11862da7b8f302e8acbeada2a81e1
format: sdf
definition:
C02
  Mrv0541 02241213282D          

 30 33  0  0  0  0            999 V2000
   -3.9222    2.9617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972    2.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847    3.6762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847    2.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8597    2.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472    1.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8597    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972    1.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472    0.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222    0.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1373   -0.5636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473   -0.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473    0.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1373    0.7713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922    1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618    0.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763    0.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763   -0.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618   -0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907   -0.7211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907   -1.5461    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907   -2.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052   -2.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052   -3.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907   -4.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763   -3.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763   -2.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657   -1.5461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157   -1.5461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  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
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 29  2  0  0  0  0
 22 30  2  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07508

> <SMILES>
CN1C(CC2=CC=C(C=C2)C(N)=N)=NC2=C1C=CC(NS(=O)(=O)C1=CC=CC=C1)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H21N5O2S/c1-27-20-12-11-17(26-30(28,29)18-5-3-2-4-6-18)14-19(20)25-21(27)13-15-7-9-16(10-8-15)22(23)24/h2-12,14,26H,13H2,1H3,(H3,23,24)

> <INCHI_KEY>
InChIKey=MEUAVGJWGDPTLF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.13314193376709

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
419.141595631

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H21N5O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(5-benzenesulfonamido-1-methyl-1H-1,3-benzodiazol-2-yl)methyl]benzene-1-carboximidamide

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
2.577876711438357

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MASS>
419.499

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.685098521849137

> <JCHEM_PKA_STRONGEST_BASIC>
11.50940448677676

> <JCHEM_POLAR_SURFACE_AREA>
113.85999999999999

> <JCHEM_REFRACTIVITY>
127.53250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(5-benzenesulfonamido-1-methyl-1,3-benzodiazol-2-yl)methyl]benzenecarboximidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07508

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(5-BENZENESULFONYLAMINO-1-METHYL-1H-BENZOIMIDAZOL-2-YLMETHYL)-BENZAMIDINE

$$$$


name: C08
definition_checksum: 620db9b5ae173ad5df2d0f0a05c9d852
format: sdf
definition:
C08
  Mrv0541 02241213282D          

 29 31  0  0  0  0            999 V2000
    0.3749    1.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908    0.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145    0.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935   -0.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285   -0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685   -0.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3985   -1.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116   -1.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517   -1.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7619   -1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121   -0.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522   -0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155    0.4881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378    0.8868    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3050    0.1062    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538    1.7116    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6774    2.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7207    1.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5242    1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639    0.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5674    0.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8072   -0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1312    0.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565    3.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    2.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474    2.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529    1.0143    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  2  0  0  0  0
  2  3  2  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  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
 23 25  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  CHG  2  15  -1  17   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07509

> <SMILES>
CCCCCCCCC1=CC=C2C=C3C=CC(CCCCC(O)=O)=[N+]3[B-](F)(F)N12

> <INCHI_IDENTIFIER>
InChI=1S/C22H31BF2N2O2/c1-2-3-4-5-6-7-10-18-13-15-20-17-21-16-14-19(11-8-9-12-22(28)29)27(21)23(24,25)26(18)20/h13-17H,2-12H2,1H3,(H,28,29)

> <INCHI_KEY>
InChIKey=JNKJCLYKBRBEKW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
45.797329039035056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
404.244665122

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H31BF2N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-(4-carboxybutyl)-2,2-difluoro-4-octyl-1$l^{5},3-diaza-2-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
0.5590258085282542

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MASS>
404.302

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.526653181769084

> <JCHEM_POLAR_SURFACE_AREA>
45.24

> <JCHEM_REFRACTIVITY>
115.15319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-(4-carboxybutyl)-2,2-difluoro-4-octyl-1$l^{5},3-diaza-2-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07509

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
difluoro(5-{2-[(5-octyl-1H-pyrrol-2-yl-kappaN)methylidene]-2H-pyrrol-5-yl-kappaN}pentanoato)boron

$$$$


name: C0E
definition_checksum: 92ff146f28ab06896b4a06a153491124
format: sdf
definition:
C0E
  Mrv0541 02241213282D          

 18 18  0  0  0  0            999 V2000
    0.9104   -2.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9104   -1.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960   -1.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249   -1.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -1.4915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249   -0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    0.1585    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9104    0.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9104    0.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960    1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960    2.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185    0.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185    0.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330    1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9474    0.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9474    0.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   -0.2540    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330   -0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  6  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  8  1  0  0  0  0
  7  6  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 11 10  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 18  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
 18 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07510

> <SMILES>
OC(=O)C(\O)=C(\F)/C=C/C(=O)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8F2O4/c13-8-3-1-7(2-4-8)10(15)6-5-9(14)11(16)12(17)18/h1-6,16H,(H,17,18)/b6-5+,11-9-

> <INCHI_KEY>
InChIKey=CPZFGNOKCMJZFO-BTHQEHEQSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.403792804132834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
254.039065154

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8F2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,4E)-3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.640005005

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MASS>
254.1863

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.071631682590828

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0401062693580387

> <JCHEM_PKA_STRONGEST_BASIC>
-7.188107461747916

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
61.05430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E)-3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07510

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid

$$$$


name: C16
definition_checksum: 59c24631c6de26f2bb4f2671dda9ad1e
format: sdf
definition:
C16
  Mrv0541 02241213282D          

 20 22  0  0  0  0            999 V2000
   -4.0548    0.2724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923    0.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673    0.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923   -0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673   -0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702    0.2724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551    0.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002    1.7245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397    0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687    0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551   -0.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002   -1.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  3  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  5  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
 10  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 10  2  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07511

> <SMILES>
CC1=C2C(=O)N(C(=O)C2=CC=C1)C1=CC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C16H10N2O2/c1-10-3-2-4-13-14(10)16(20)18(15(13)19)12-7-5-11(9-17)6-8-12/h2-8H,1H3

> <INCHI_KEY>
InChIKey=MVYDBJXCIFMINH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.347659131188855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
262.074227574

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H10N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzonitrile

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
2.9445751303333334

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MASS>
262.2628

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8386982094042126

> <JCHEM_POLAR_SURFACE_AREA>
61.17

> <JCHEM_REFRACTIVITY>
74.7519

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-methyl-1,3-dioxoisoindol-2-yl)benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07511

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile

$$$$


name: C17
definition_checksum: bcf3ca302abb56de87054eb525222713
format: sdf
definition:
C17
  Mrv0541 02241213282D          

 22 24  0  0  0  0            999 V2000
   -3.8929   -0.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784    0.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640   -0.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    0.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    0.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640    1.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640    2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784    2.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784    0.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350   -0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205    0.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205    0.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350    1.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939   -0.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    0.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229   -0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    0.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518   -0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518   -1.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -1.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -2.4213    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8229   -1.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07512

> <SMILES>
ClC1=CC=CC(COC2=CC=C3C(OC(=O)C=C3C=O)=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H11ClO4/c18-13-3-1-2-11(6-13)10-21-14-4-5-15-12(9-19)7-17(20)22-16(15)8-14/h1-9H,10H2

> <INCHI_KEY>
InChIKey=ZOCADHRNWNJARU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.281552848316938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
314.034586547

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H11ClO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(3-chlorophenyl)methoxy]-2-oxo-2H-chromene-4-carbaldehyde

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.286677094999999

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MASS>
314.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.873391076699217

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
82.50300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(3-chlorophenyl)methoxy]-2-oxochromene-4-carbaldehyde

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07512

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-[(3-CHLOROBENZYL)OXY]-2-OXO-2H-CHROMENE-4-CARBALDEHYDE

$$$$


name: C18
definition_checksum: 98e032ab2a3a81246a77f8ad862306ba
format: sdf
definition:
C18
  Mrv0541 02241213282D          

 23 25  0  0  0  0            999 V2000
   -3.0129    1.3120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984    0.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840    1.3120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695    0.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695    0.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840   -0.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984   -1.5755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840   -1.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984   -2.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984    0.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550    1.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594    0.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594    0.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550   -0.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    1.3120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9884    0.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028    1.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4173    0.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318    1.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318    2.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4173    2.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4173    3.3745    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7028    2.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 11  1  0  0  0  0
  4  5  2  0  0  0  0
  5 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
 11 12  2  0  0  0  0
 12 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 23  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07513

> <SMILES>
CNCC1=CC(=O)OC2=C1C=CC(OCC1=CC=CC(Cl)=C1)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H16ClNO3/c1-20-10-13-8-18(21)23-17-9-15(5-6-16(13)17)22-11-12-3-2-4-14(19)7-12/h2-9,20H,10-11H2,1H3

> <INCHI_KEY>
InChIKey=JMGUSOLCNQVZCT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.67094116351009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
329.08187109

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H16ClNO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(3-chlorophenyl)methoxy]-4-[(methylamino)methyl]-2H-chromen-2-one

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.298528188666667

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MASS>
329.778

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.817287263055324

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
89.918

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(3-chlorophenyl)methoxy]-4-[(methylamino)methyl]chromen-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07513

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-[(3-CHLOROBENZYL)OXY]-4-[(METHYLAMINO)METHYL]-2H-CHROMEN-2-ONE

$$$$


name: C19
definition_checksum: d3a9496c599715f96894036d55707102
format: sdf
definition:
C19
  Mrv0541 02241213282D          

 30 34  0  0  0  0            999 V2000
    4.2564   -0.2668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420   -0.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275   -0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275    0.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420    0.9707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564    0.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130   -0.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985   -0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985    0.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130    0.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709    0.9707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841   -0.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304   -0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -0.6793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304   -1.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841   -1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985   -1.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304    0.5582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593   -0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593    0.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738    0.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883    0.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883   -0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738   -0.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6729    0.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1578    0.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6729   -0.5218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3874    1.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373    1.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  2  0  0  0  0
  3  7  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  8  7  2  0  0  0  0
  8 12  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 12 17  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  2  0  0  0  0
 20 25  1  0  0  0  0
 21 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 28  1  0  0  0  0
 25 24  2  0  0  0  0
 26 30  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 29 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07514

> <SMILES>
CC1=C(C(=O)N(C=C1)C1=CC=C2C(NCC2(C)C)=C1)C1=CC2=CN=C(N)N=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H23N5O/c1-14-8-9-29(17-5-6-18-20(11-17)27-13-24(18,2)3)22(30)21(14)15-4-7-19-16(10-15)12-26-23(25)28-19/h4-12,27H,13H2,1-3H3,(H2,25,26,28)

> <INCHI_KEY>
InChIKey=LHLGUOHREUTYTO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.872694328849306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
397.190260383

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H23N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-4-methyl-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.367262583000002

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MASS>
397.4723

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.463372087583313

> <JCHEM_PKA_STRONGEST_BASIC>
4.266036708413728

> <JCHEM_POLAR_SURFACE_AREA>
84.14

> <JCHEM_REFRACTIVITY>
121.21569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-4-methylpyridin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07514

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethylindolin-6-yl)-4-methylpyridin-2(1H)-one

$$$$


name: C1D
definition_checksum: f9bb3ffd5c3d288fabefc905717edeeb
format: sdf
definition:
C1D
  Mrv0541 02241213282D          

 35 37  0  0  0  0            999 V2000
   -2.4901    2.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901    1.9338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046    1.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191    1.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191    2.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046    3.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046    0.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046   -0.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0296    0.6963    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3796    0.6963    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -0.5412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -1.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757   -1.7787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7757   -2.6037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -3.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046   -2.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046   -1.7787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612   -3.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467   -2.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677   -3.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0822   -2.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7967   -3.0162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5112   -2.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2256   -3.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0822   -4.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2256   -3.8412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7967   -3.8412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0612   -1.3662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9401   -4.2537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -3.8412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5112   -4.2537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757   -1.1948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7967   -2.4323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7313   -3.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910   -3.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  1  0  0  0
 13 32  1  6  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 22 33  1  6  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 27 25  1  6  0  0  0
 26 29  1  6  0  0  0
 26 31  1  0  0  0  0
 26 34  1  1  0  0  0
 27 31  1  0  0  0  0
 27 35  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07515

> <SMILES>
[H][C@]1(N)CC[C@]([H])(CNCCN2C(Cl)=CN=C(NCC(F)(F)C3=NC=CC=C3)[C@@]2([H])O)[C@@]([H])(C)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H30ClF2N7O/c1-13-14(5-6-17(24)29-13)10-25-8-9-30-16(21)11-27-18(19(30)31)28-12-20(22,23)15-4-2-3-7-26-15/h2-4,7,11,13-14,17,19,25,29,31H,5-6,8-10,12,24H2,1H3,(H,27,28)/t13-,14-,17-,19-/m1/s1

> <INCHI_KEY>
InChIKey=MQHPMJMCBRFLML-BCXHYRKLSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
46.85169905769684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
457.216842734

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H30ClF2N7O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-1-[2-({[(2R,3R,6R)-6-amino-2-methylpiperidin-3-yl]methyl}amino)ethyl]-6-chloro-3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-1,2-dihydropyrazin-2-ol

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
0.9491090146666664

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MASS>
457.948

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.143116553157853

> <JCHEM_PKA_STRONGEST_BASIC>
9.42829990450635

> <JCHEM_POLAR_SURFACE_AREA>
110.83

> <JCHEM_REFRACTIVITY>
124.7709

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[2-({[(2R,3R,6R)-6-amino-2-methylpiperidin-3-yl]methyl}amino)ethyl]-6-chloro-3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-2H-pyrazin-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07515

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(2-{[(6-AMINO-2-METHYLPYRIDIN-3-YL)METHYL]AMINO}ETHYL)-6-CHLORO-3-[(2,2-DIFLUORO-2-PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRAZIN-2-OL

$$$$


name: C1E
definition_checksum: 1505ae64a9b55243ac001154ebfd51ea
format: sdf
definition:
C1E
  Mrv0541 02241213282D          

 17 17  0  0  0  0            999 V2000
    2.3527   -1.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383   -0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383    0.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    1.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383    1.7802    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2093    1.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093    2.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052    1.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196    1.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052    0.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238   -1.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238   -1.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093   -2.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -1.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -1.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093   -0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2 12  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  9  1  0  0  0  0
  7  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  2  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07516

> <SMILES>
OC(=O)C(\O)=C(\Cl)/C=C/C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9ClO4/c13-9(11(15)12(16)17)6-7-10(14)8-4-2-1-3-5-8/h1-7,15H,(H,16,17)/b7-6+,11-9-

> <INCHI_KEY>
InChIKey=IBJDCVXDXGFGIO-FKTQTOOFSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.755861560575454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
252.018936483

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H9ClO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.9586458086666665

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MASS>
252.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.045507239022454

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.283626715960791

> <JCHEM_PKA_STRONGEST_BASIC>
-6.760225336642031

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
65.42630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07516

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid

$$$$


name: C1F
definition_checksum: 8b4d2f27d6ce2115ec3b9e8a641cdc3c
format: sdf
definition:
C1F
  Mrv0541 02241213282D          

 17 17  0  0  0  0            999 V2000
    0.8984    0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434   -0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816   -0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665   -1.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830    0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365    0.3781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454    2.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309   -1.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2309    1.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2309    0.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159   -2.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928   -1.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1283   -1.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488   -0.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803   -3.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363   -2.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  2  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07517

> <SMILES>
CCCC1=C(C)C(C(O)=O)=C(CCC(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)

> <INCHI_KEY>
InChIKey=WMCQWXZMVIETAO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.260122995121684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
240.099773622

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H16O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
2.2975586346666668

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MASS>
240.2524

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.784928668199989

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.867204288440399

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4439447747049976

> <JCHEM_POLAR_SURFACE_AREA>
87.74

> <JCHEM_REFRACTIVITY>
61.083600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07517

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-CARBOXY-4-METHYL-5-PROPYL-2-FURANPROPIONIC

$$$$


name: C26
definition_checksum: c120506636c6cff739b904d264749234
format: sdf
definition:
C26
  Mrv0541 02241213292D          

 14 13  0  0  0  0            999 V2000
   -3.2901   -0.8627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756   -0.4501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1631   -1.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881    0.2644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -0.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465   -0.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4320   -0.0376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4320    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825    1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825   -0.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971   -0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115   -0.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261   -0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9378    0.2544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  1  0  0  0
  7 14  1  1  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07518

> <SMILES>
[H][C@@](CC)(CCCC)COS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)/t8-/m1/s1

> <INCHI_KEY>
InChIKey=MHGOKSLTIUHUBF-MRVPVSSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.46600734169647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
210.092579754

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H18O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2R)-2-ethylhexyl]oxy}sulfonic acid

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
2.5589865353333328

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MASS>
210.291

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2324681679823373

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
50.40129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-2-ethylhexyl]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07518

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-2-ETHYL-1-HEXANESULFONIC ACID

$$$$


name: C27
definition_checksum: 4b0015c5a0961266950d58252c4cf841
format: sdf
definition:
C27
  Mrv0541 02241213292D          

 26 28  0  0  0  0            999 V2000
    3.5186    1.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041    1.3657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041    0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5186    0.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5186   -0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041   -1.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0896   -0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0896    0.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -1.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -1.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607   -2.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0538   -1.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0538   -1.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683   -0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683    0.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827    0.5407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9524    1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649   -0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774   -0.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595   -1.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077    0.2542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9201    0.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255    1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130    1.1727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558    1.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607   -0.6968    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  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  2  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 26  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07519

> <SMILES>
COC1=CC(=CC=C1)C1=CC(CC[C@]2(C)CC(=O)N(C)C(N)=N2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N3O2/c1-21(14-19(25)24(2)20(22)23-21)11-10-15-6-4-7-16(12-15)17-8-5-9-18(13-17)26-3/h4-9,12-13H,10-11,14H2,1-3H3,(H2,22,23)/t21-/m1/s1

> <INCHI_KEY>
InChIKey=VDFBMQAUECXNKR-OAQYLSRUSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.61040453901601

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
351.194677059

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H25N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R)-2-amino-6-{2-[3-(3-methoxyphenyl)phenyl]ethyl}-3,6-dimethyl-3,4,5,6-tetrahydropyrimidin-4-one

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.367897336333333

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MASS>
351.4421

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.172722267183804

> <JCHEM_PKA_STRONGEST_BASIC>
6.788597197451449

> <JCHEM_POLAR_SURFACE_AREA>
67.92

> <JCHEM_REFRACTIVITY>
102.6978

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-2-amino-6-{2-[3-(3-methoxyphenyl)phenyl]ethyl}-3,6-dimethyl-5H-pyrimidin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07519

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one

$$$$


name: C28
definition_checksum: 1039247e93d3a8f19e251325875dbc62
format: sdf
definition:
C28
  Mrv0541 02241213292D          

 34 36  0  0  0  0            999 V2000
    3.6552   -2.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408   -0.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2263   -1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2263   -2.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408   -2.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552   -1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118   -0.9963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3697   -2.6463    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973   -1.4088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118   -0.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829   -0.9963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0829   -0.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316   -1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3461   -0.9963    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0605   -0.5838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316    0.2412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973    0.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3494    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336   -0.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118    0.6537    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368   -0.1713    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868   -0.1713    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586   -1.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750   -0.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895   -0.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895    0.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750    0.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0605    0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262    1.9847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118   -1.5803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5886   -0.7044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  7  9  1  6  0  0  0
  7 10  1  0  0  0  0
  7 33  1  1  0  0  0
 11  9  1  1  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  6  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 14 25  2  0  0  0  0
 15 26  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  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
 31 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07520

> <SMILES>
[H][C@@](CS(=O)(=O)N1CCOCC1)(N[C@@]([H])(C1=CC=C(F)C=C1)C(F)(F)F)C(=O)NC1(CN)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26F4N4O4S/c20-14-3-1-13(2-4-14)16(19(21,22)23)25-15(17(28)26-18(12-24)5-6-18)11-32(29,30)27-7-9-31-10-8-27/h1-4,15-16,25H,5-12,24H2,(H,26,28)/t15-,16-/m0/s1

> <INCHI_KEY>
InChIKey=BJIKKEHGGYGGIX-HOTGVXAUSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.965966439435306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
482.16108885

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H26F4N4O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[1-(aminomethyl)cyclopropyl]-3-(morpholine-4-sulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanamide

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
0.06244881666666655

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MASS>
482.493

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.961167318151277

> <JCHEM_PKA_STRONGEST_BASIC>
9.200365672627386

> <JCHEM_POLAR_SURFACE_AREA>
113.75999999999999

> <JCHEM_REFRACTIVITY>
107.33169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[1-(aminomethyl)cyclopropyl]-3-(morpholine-4-sulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07520

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(MORPHOLIN-4-YLSULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]-L-ALANINAMIDE

$$$$


name: C2D
definition_checksum: 6afa0612b843abe01341517db013559b
format: sdf
definition:
C2D
  Mrv0541 02241213292D          

 34 37  0  0  0  0            999 V2000
    1.1050    0.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7708   -1.8187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8230    1.1622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0564   -3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3419   -3.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0564   -2.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6274   -3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3419   -1.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6274   -2.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428   -3.3112    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3579   -2.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428   -1.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5879   -1.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809   -1.0201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259   -0.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7190   -0.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161    1.3337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4640    0.7206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611    2.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571    0.8922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9542    2.2899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021    1.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952    1.8483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431    1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639    1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188    2.1914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7217    3.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8258    2.3629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287    3.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    3.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965    0.7784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375    0.3368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476    2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  1  0  0  0
  2  6  1  0  0  0  0
 17  3  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  1  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  6  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 27 25  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 34  1  6  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07521

> <SMILES>
[H][C@@]1(CCNC2=NC[C@]([H])(Cl)N(CCNCC3=CSC4=CC=C(Cl)C=C34)[C@@]2([H])O)CCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C22H31Cl2N5OS/c23-16-4-5-19-18(11-16)15(14-31-19)12-25-9-10-29-20(24)13-28-21(22(29)30)27-8-6-17-3-1-2-7-26-17/h4-5,11,14,17,20,22,25-26,30H,1-3,6-10,12-13H2,(H,27,28)/t17-,20+,22-/m0/s1

> <INCHI_KEY>
InChIKey=YHTGPUXGIBWHPN-WEYGHZABSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
52.38722872471925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
483.162636743

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H31Cl2N5OS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,6S)-6-chloro-1-(2-{[(5-chloro-1-benzothiophen-3-yl)methyl]amino}ethyl)-3-({2-[(2S)-piperidin-2-yl]ethyl}amino)-1,2,5,6-tetrahydropyrazin-2-ol

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.0982336272982787

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MASS>
484.485

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210713833406368

> <JCHEM_PKA_STRONGEST_BASIC>
10.50510152795301

> <JCHEM_POLAR_SURFACE_AREA>
71.92

> <JCHEM_REFRACTIVITY>
128.42619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6S)-6-chloro-1-(2-{[(5-chloro-1-benzothiophen-3-yl)methyl]amino}ethyl)-3-({2-[(2S)-piperidin-2-yl]ethyl}amino)-5,6-dihydro-2H-pyrazin-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07521

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-CHLORO-1-(2-{[(5-CHLORO-1-BENZOTHIEN-3-YL)METHYL]AMINO}ETHYL)-3-[(2-PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRAZIN-2-OL

$$$$


name: C3M
definition_checksum: 34b6a965eb2b2052581fd899ebceadfb
format: sdf
definition:
C3M
  Mrv0541 02241213292D          

 28 30  0  0  0  0            999 V2000
   -1.8021   -0.4227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021    0.4023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5166    0.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310    0.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310   -0.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455   -0.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6600   -0.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6600    0.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455    0.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876    0.8148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0876    1.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732    0.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3413    0.8148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558    0.4023    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433   -0.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683    1.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703   -0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847    0.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992   -0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992   -0.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137   -1.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137   -2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992   -2.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847   -2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847   -1.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703   -0.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078    0.1104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933    1.1068    0.0000 H   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
  2 10  1  0  0  0  0
  2 27  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  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
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 28  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07522

> <SMILES>
[H][C@](N)(CC1=CC=CC=C1)[C@]([H])(O)CNS(=O)(=O)C1=CC=C2C=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O3S/c21-19(12-15-6-2-1-3-7-15)20(23)14-22-26(24,25)18-11-10-16-8-4-5-9-17(16)13-18/h1-11,13,19-20,22-23H,12,14,21H2/t19-,20+/m0/s1

> <INCHI_KEY>
InChIKey=QSSWSEQPKCCATQ-VQTJNVASSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.56693125037709

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
370.13511327

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H22N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-3-amino-2-hydroxy-S-(naphthalen-2-yl)-4-phenylbutane-1-sulfonamido

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
2.1718091866001004

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MASS>
370.465

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.096698947239307

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.105388034673219

> <JCHEM_PKA_STRONGEST_BASIC>
8.980095521511586

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
102.51290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-3-amino-2-hydroxy-S-(naphthalen-2-yl)-4-phenylbutane-1-sulfonamido

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07522

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-2-SULFONAMIDE

$$$$


name: C4E
definition_checksum: 670c23d9d9c56d4ffb657b7b1cc45892
format: sdf
definition:
C4E
  Mrv0541 02241213292D          

 16 18  0  0  0  0            999 V2000
   -0.1012    0.5398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082    0.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602    0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672    0.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221    1.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701    1.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    1.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537   -0.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312   -0.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384   -0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528   -0.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384   -1.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537   -1.5797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528   -1.7373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07524

> <SMILES>
N(C1=CNC2=NC=CC=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11N3/c1-2-5-10(6-3-1)16-12-9-15-13-11(12)7-4-8-14-13/h1-9,16H,(H,14,15)

> <INCHI_KEY>
InChIKey=CQFGXDQUQWRXLE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.806817109152338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
209.095297367

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H11N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-phenyl-1H-pyrrolo[2,3-b]pyridin-3-amine

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.661723212333333

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MASS>
209.2465

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.97386683354206

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.405417045223995

> <JCHEM_PKA_STRONGEST_BASIC>
4.13464966945583

> <JCHEM_POLAR_SURFACE_AREA>
40.71

> <JCHEM_REFRACTIVITY>
63.4264

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-phenyl-1H-pyrrolo[2,3-b]pyridin-3-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07524

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-phenyl-1H-pyrrolo[2,3-b]pyridin-3-amine

$$$$


name: C4F
definition_checksum: 9cb0898b2dfd2859833958fb5e935c82
format: sdf
definition:
C4F
  Mrv0541 02241213292D          

 18 20  0  0  0  0            999 V2000
   -2.3408   -2.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339   -2.1111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789   -1.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309   -0.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760    0.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170   -0.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900   -0.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449    0.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295    0.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449    1.9207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295    1.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440    2.0782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585    1.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585    0.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440    0.4282    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  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  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
 10 12  2  0  0  0  0
 11 14  2  0  0  0  0
 11 18  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07525

> <SMILES>
COC1=CC=CC(CC2=CNC3=C2C=CC=N3)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2O/c1-18-13-5-2-4-11(9-13)8-12-10-17-15-14(12)6-3-7-16-15/h2-7,9-10H,8H2,1H3,(H,16,17)

> <INCHI_KEY>
InChIKey=GHQCCHWTDLTMJT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.820499778241505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
238.11061308

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(3-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.155920198333333

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MASS>
238.2845

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.083002997225787

> <JCHEM_PKA_STRONGEST_BASIC>
4.285014014255398

> <JCHEM_POLAR_SURFACE_AREA>
37.91

> <JCHEM_REFRACTIVITY>
71.1406

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07525

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(3-methoxybenzyl)-1H-pyrrolo[2,3-b]pyridine

$$$$


name: C4H
definition_checksum: 9d6eaf6e016f47a240ad47b9f5add31e
format: sdf
definition:
C4H
  Mrv0541 02241213292D          

 27 28  0  0  0  0            999 V2000
   -2.6605    1.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750    0.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605    1.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750    2.2825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750    3.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0894    1.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460    2.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315    1.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315    1.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460    0.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460   -0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605   -0.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750   -0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315   -0.6050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171   -1.0175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1974   -0.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119   -1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263   -0.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3408   -1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553   -0.6050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698   -1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698   -1.8425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842   -0.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1987   -1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9132   -0.6050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6440   -1.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190    0.1095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  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
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  2  0  0  0  0
 14 27  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07526

> <SMILES>
CN(C)C1=C2C=CC=C(C2=CC=C1)S(=O)(=O)NCCCCNC(=O)CCS

> <INCHI_IDENTIFIER>
InChI=1S/C19H27N3O3S2/c1-22(2)17-9-5-8-16-15(17)7-6-10-18(16)27(24,25)21-13-4-3-12-20-19(23)11-14-26/h5-10,21,26H,3-4,11-14H2,1-2H3,(H,20,23)

> <INCHI_KEY>
InChIKey=XPCVYJATJSZGJU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.475239079029734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
409.149383125

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H27N3O3S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[5-(dimethylamino)naphthalene-1-sulfonamido]butyl}-3-sulfanylpropanamide

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.170792557333332

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
409.566

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.331326500931054

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.704590793874504

> <JCHEM_PKA_STRONGEST_BASIC>
4.628677112961374

> <JCHEM_POLAR_SURFACE_AREA>
78.50999999999999

> <JCHEM_REFRACTIVITY>
113.32519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[5-(dimethylamino)naphthalene-1-sulfonamido]butyl}-3-sulfanylpropanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07526

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[4-({[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULFONYL}AMINO)BUTYL]-3-SULFANYLPROPANAMIDE

$$$$


name: C4M
definition_checksum: ebf3d40f96c65ff7ffc70d75039c1120
format: sdf
definition:
C4M
  Mrv0541 02241213292D          

 29 30  0  0  0  0            999 V2000
   -4.0404   -1.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0404   -0.9028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260   -0.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260    0.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    0.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    1.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970    0.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970   -0.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825   -0.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115   -0.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115   -1.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    0.7472    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700    0.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5950    1.4616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681    1.1597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464    0.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9609    1.1597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9609    1.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753    0.7472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6753   -0.0778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898    1.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043    0.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8188    1.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5332    0.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5332   -0.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8188   -0.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043   -0.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552    1.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696    0.4552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 28  1  6  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 29  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07527

> <SMILES>
[H][C@](N)(CC1=CC=CC=C1)[C@]([H])(O)CNS(=O)(=O)C1=C(C)C=C(OC)C(C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N2O4S/c1-13-10-19(26-4)14(2)15(3)20(13)27(24,25)22-12-18(23)17(21)11-16-8-6-5-7-9-16/h5-10,17-18,22-23H,11-12,21H2,1-4H3/t17-,18+/m0/s1

> <INCHI_KEY>
InChIKey=HORGTFOBJRCVMO-ZWKOTPCHSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.856501679393865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
392.176978084

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H28N2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-3-amino-2-hydroxy-S-(4-methoxy-2,3,6-trimethylphenyl)-4-phenylbutane-1-sulfonamido

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
2.7435663026277552

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MASS>
392.512

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.096889281869252

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.905707230583312

> <JCHEM_PKA_STRONGEST_BASIC>
9.01147175246925

> <JCHEM_POLAR_SURFACE_AREA>
101.65

> <JCHEM_REFRACTIVITY>
107.6495

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-3-amino-2-hydroxy-S-(4-methoxy-2,3,6-trimethylphenyl)-4-phenylbutane-1-sulfonamido

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07527

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE

$$$$


name: C52
definition_checksum: 444832aa82f70c04e84b7a424763cb2b
format: sdf
definition:
C52
  Mrv0541 02241213292D          

 29 32  0  0  0  0            999 V2000
    1.2569   -0.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858   -0.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003   -0.3462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1148    0.8913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858    0.8913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    0.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424   -0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720   -0.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865   -0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865    0.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720   -1.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424   -1.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865   -1.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010   -1.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010   -0.7587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299   -0.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444   -0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299    0.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299    1.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299    2.5413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8549    1.7163    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049    1.7163    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  8  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
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 12 15  2  0  0  0  0
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 18 17  2  0  0  0  0
 19 13  1  0  0  0  0
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 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 26 25  1  0  0  0  0
 26 29  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07528

> <SMILES>
CC1=C(C2=CC3=C(C=C2)N=C(N)N=C3)C(=O)N(C=C1)C1=CC(=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H15F3N4O/c1-12-7-8-28(16-4-2-3-15(10-16)21(22,23)24)19(29)18(12)13-5-6-17-14(9-13)11-26-20(25)27-17/h2-11H,1H3,(H2,25,26,27)

> <INCHI_KEY>
InChIKey=HXUZQEYFKAZBPX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.34883689288327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
396.119795737

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H15F3N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.9894707546666677

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MASS>
396.3652

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.463374221912492

> <JCHEM_PKA_STRONGEST_BASIC>
3.925235205201195

> <JCHEM_POLAR_SURFACE_AREA>
72.11

> <JCHEM_REFRACTIVITY>
104.81630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07528

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2(1H)-one

$$$$


name: C53
definition_checksum: 64ebe46cfe48886096784375a44a6174
format: sdf
definition:
C53
  Mrv0541 02241213292D          

 14 15  0  0  0  0            999 V2000
   -0.9534    0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678    0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678    1.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9534    2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2389    1.6733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2389    0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756    0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756   -0.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430   -0.8741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1919   -0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765   -0.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631   -1.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8881   -1.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730   -2.3262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07529

> <SMILES>
N=C1NC(=O)\C(S1)=C/C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7N3OS/c10-9-12-8(13)7(14-9)5-6-3-1-2-4-11-6/h1-5H,(H2,10,12,13)/b7-5+

> <INCHI_KEY>
InChIKey=LHGOQMPIWSCKBA-FNORWQNLSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.987469103092735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
205.030982551

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H7N3OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E)-2-imino-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
0.8786091693333333

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MASS>
205.236

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.851347337128614

> <JCHEM_PKA_STRONGEST_BASIC>
4.157343661965636

> <JCHEM_POLAR_SURFACE_AREA>
65.84

> <JCHEM_REFRACTIVITY>
66.089

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E)-2-imino-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07529

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-IMINO-5-(1-PYRIDIN-2-YL-METH-(E)-YLIDENE)-1,3-THIAZOLIDIN-4-ONE

$$$$


name: C5D
definition_checksum: a46cad81dff03805c48fa70c51cf1e94
format: sdf
definition:
C5D
  Mrv0541 02241213292D          

 36 37  0  0  0  0            999 V2000
   -0.7104   -0.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7966   -1.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503   -1.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040   -1.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0577   -2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221   -2.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932   -1.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8113   -2.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865   -3.6061    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684   -2.5169    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758   -3.1880    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7288   -0.5914    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395   -1.0096    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469   -1.6807    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4728    2.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905    2.1877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0751    2.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6882    1.8906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5166    1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605    0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7759   -0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628    0.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1189    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1587    1.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    0.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    0.0639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1232   -0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982   -0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433    0.0639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2627    1.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774    2.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692    0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4119    2.7589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8096    2.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667    0.6371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 30  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
 18 15  1  6  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 16 32  1  1  0  0  0
 16 34  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 27 23  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 36  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07530

> <SMILES>
[H][C@]1(CC[C@](C)(CCC#CC(O)(C(F)(F)F)C(F)(F)F)C1(C)C)\C=C\C=C1C[C@](O)([H])C[C@@](O)([H])C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H32F6O3/c1-20(2)17(8-6-7-16-13-18(31)15-19(32)14-16)9-12-21(20,3)10-4-5-11-22(33,23(25,26)27)24(28,29)30/h6-8,17-19,31-33H,4,9-10,12-15H2,1-3H3/b8-6+/t17-,18-,19-,21+/m1/s1

> <INCHI_KEY>
InChIKey=PCHUQQNKOFNVDU-OSXMSNBXSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
45.783123956883294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
482.22556412

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H32F6O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R)-5-[(2E)-3-[(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl]prop-2-en-1-ylidene]cyclohexane-1,3-diol

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
4.9814749303333326

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MASS>
482.4995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.811642755307322

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.431013816764803

> <JCHEM_PKA_STRONGEST_BASIC>
-2.749516939359207

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
115.81649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R)-5-[(2E)-3-[(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl]prop-2-en-1-ylidene]cyclohexane-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07530

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R,3R)-5-[(2E)-3-{(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl}prop-2-en-1-ylidene]cyclohexane-1,3-diol

$$$$


