# compounds

name: 204
definition_checksum: 005265a28a499f5eae201c496fa3a4a2
format: sdf
definition:
204
  Mrv0541 02241213042D          

 13 13  0  0  0  0            999 V2000
    1.4823    1.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823    1.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678    0.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678   -0.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823   -0.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534   -0.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534   -1.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6611   -1.7920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756   -1.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900   -1.7920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756   -0.5545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6611   -0.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6611    0.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  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
  9 11  2  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>
DB06906

> <SMILES>
CCOC(=O)C1=C(O)N=C(N)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N3O3/c1-2-13-6(12)4-3-9-7(8)10-5(4)11/h3H,2H2,1H3,(H3,8,9,10,11)

> <INCHI_KEY>
InChIKey=HRRHGLKNOJHIGY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.323558424991948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
183.064391169

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H9N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
1.2007726509999999

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MASS>
183.1647

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.926140869052528

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.600257607444721

> <JCHEM_PKA_STRONGEST_BASIC>
0.9128379609136865

> <JCHEM_POLAR_SURFACE_AREA>
98.33

> <JCHEM_REFRACTIVITY>
46.437

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06906

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-AMINO-4-HYDROXYPYRIMIDINE-5-CARBOXYLIC ACID ETHYL ESTER

$$$$


name: 205
definition_checksum: 0f880e4bb1d54d0dad35d56eb850a9e2
format: sdf
definition:
205
  Mrv0541 02241213042D          

 20 22  0  0  0  0            999 V2000
    1.3645   -1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500   -0.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   -0.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789    0.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645    0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500    0.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571    0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446   -0.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196   -0.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6821    0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6821   -0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946   -0.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571   -0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934    0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934    1.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079    0.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346    0.4688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346   -0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446   -1.6275    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446    1.2304    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  6  2  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 17  1  0  0  0  0
  9 18  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06907

> <SMILES>
OC(=O)C1=CC2=C(C=C1)N=C(O2)C1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H7Cl2NO3/c15-8-2-1-3-9(16)12(8)13-17-10-5-4-7(14(18)19)6-11(10)20-13/h1-6H,(H,18,19)

> <INCHI_KEY>
InChIKey=XVNRKPCHMYOPPL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.971223362680053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
306.980298509

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H7Cl2NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,6-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
4.210307916666666

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MASS>
308.116

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7316396647905514

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7581909416203615

> <JCHEM_POLAR_SURFACE_AREA>
63.33

> <JCHEM_REFRACTIVITY>
84.69049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2,6-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06907

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(2,6-DICHLOROPHENYL)-1,3-BENZOXAZOLE-6-CARBOXYLIC ACID

$$$$


name: 208
definition_checksum: d476c98f5543dbe9ac7762dfd897212a
format: sdf
definition:
208
  Mrv0541 02241213042D          

 32 35  0  0  0  0            999 V2000
    5.0861    1.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3716    1.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    1.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427    1.0934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9427    0.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282   -0.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572   -0.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282    1.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138    1.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138    0.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993    1.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848    1.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847    0.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848    0.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993   -0.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    0.0135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548   -0.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973   -1.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848   -2.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9178   -1.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748   -0.3907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0893   -0.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8430   -0.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5104   -0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4242   -1.7730    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2641   -0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3503    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6829    0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292    0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484    0.8014    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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 32  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  2  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 16  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 24  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 31  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06908

> <SMILES>
[H][C@@](CC1=CC2=C(C=C1)N(CC1=C(C)OC(=N1)C1=C(Cl)C=CC=C1)C=C2)(OCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H23ClN2O4/c1-3-30-22(24(28)29)13-16-8-9-21-17(12-16)10-11-27(21)14-20-15(2)31-23(26-20)18-6-4-5-7-19(18)25/h4-12,22H,3,13-14H2,1-2H3,(H,28,29)/t22-/m0/s1

> <INCHI_KEY>
InChIKey=PAWOPJKHTZCKMT-QFIPXVFZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
46.94773042812583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
438.134634941

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H23ClN2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-(1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-indol-5-yl)-2-ethoxypropanoic acid

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
5.083082007666667

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MASS>
438.903

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.024689047321324

> <JCHEM_PKA_STRONGEST_BASIC>
0.3735113395757502

> <JCHEM_POLAR_SURFACE_AREA>
77.49

> <JCHEM_REFRACTIVITY>
128.7977

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}indol-5-yl)-2-ethoxypropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06908

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-3-(1-{[2-(2-CHLOROPHENYL)-5-METHYL-1,3-OXAZOL-4-YL]METHYL}-1H-INDOL-5-YL)-2-ETHOXYPROPANOIC ACID

$$$$


name: 20A
definition_checksum: a297a586d603297d65d3cbee0cf0c659
format: sdf
definition:
20A
  Mrv0541 02241213042D          

 28 31  0  0  0  0            999 V2000
    2.2132   -1.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987   -0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    0.1048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132    1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277    1.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277    2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132    2.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    1.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842   -1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842   -1.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698   -2.3702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447   -1.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -2.2126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843   -2.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912   -3.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142   -1.5452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447   -1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698   -0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698    0.1048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592    0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736    1.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592    1.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447    1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5 10  1  0  0  0  0
  6  5  2  0  0  0  0
  7  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
 11  2  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 15  1  0  0  0  0
 18 20  2  0  0  0  0
 19 14  2  0  0  0  0
 19 21  1  0  0  0  0
 20 19  1  0  0  0  0
 21 11  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06909

> <SMILES>
CCN1N=CC2=C1N=CC(C(=O)NCC1=CC=CC=C1)=C2NC1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N5O2/c1-2-26-20-17(14-24-26)19(25-16-8-10-28-11-9-16)18(13-22-20)21(27)23-12-15-6-4-3-5-7-15/h3-7,13-14,16H,2,8-12H2,1H3,(H,22,25)(H,23,27)

> <INCHI_KEY>
InChIKey=QZGJNFBMYYEFGM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.50936544840556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
379.200825069

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H25N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-benzyl-1-ethyl-4-[(oxan-4-yl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
1.809335037666667

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
379.4555

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.781193953893254

> <JCHEM_PKA_STRONGEST_BASIC>
5.155883223200005

> <JCHEM_POLAR_SURFACE_AREA>
81.07000000000001

> <JCHEM_REFRACTIVITY>
121.09039999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-benzyl-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06909

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

$$$$


name: 216
definition_checksum: e940e5c7e27f300a8315f4213c18ab5b
format: sdf
definition:
216
  Mrv0541 02241213042D          

 34 36  0  0  0  0            999 V2000
   -1.2509   -1.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099    0.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803    1.8735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -0.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911    0.2478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897   -0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803   -0.2986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8419    0.5241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2371    1.0852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5786    0.9622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2216   -1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234   -2.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1914   -1.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947   -0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947   -1.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092   -1.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092   -2.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947   -3.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803   -2.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803   -1.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434    1.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854    2.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502    3.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7922    3.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305    3.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952    3.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373    2.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8138    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2786   -0.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9206   -1.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021   -0.8822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    0.1773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8012    1.2363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622    0.9404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  8  2  1  1  0  0  0
  9  3  1  6  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  1  0  0  0
  7 31  1  6  0  0  0
  8  9  1  0  0  0  0
  8 32  1  6  0  0  0
  9 10  1  0  0  0  0
  9 33  1  1  0  0  0
 10 21  1  6  0  0  0
 10 34  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06910

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H30N2O3/c1-3-15-26-21(17-19-11-7-5-8-12-19)23(28)24(29)22(27(16-4-2)25(26)30)18-20-13-9-6-10-14-20/h3-14,21-24,28-29H,1-2,15-18H2/t21-,22-,23+,24+/m1/s1

> <INCHI_KEY>
InChIKey=IWJSQELMWLOYSO-LWSSLDFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.59291531902353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
406.225642836

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H30N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(prop-2-en-1-yl)-1,3-diazepan-2-one

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
3.706978004999999

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MASS>
406.5173

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.652917229182268

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.229737531865343

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6198168410508681

> <JCHEM_POLAR_SURFACE_AREA>
64.01

> <JCHEM_REFRACTIVITY>
119.08640000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(prop-2-en-1-yl)-1,3-diazepan-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06910

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[4-R-(4-ALPHA,6-BETA,7-BETA]-HEXAHYDRO-5,6-DI(HYDROXY)-1,3-DI(ALLYL)-4,7-BISPHENYLMETHYL)-2H-1,3-DIAZEPINONE

$$$$


name: 21U
definition_checksum: 6fda9b2deeccfebc31b12f86df9a38d9
format: sdf
definition:
21U
  Mrv0541 02241213042D          

 26 27  0  0  0  0            999 V2000
    3.0375   -0.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230   -1.5757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230   -0.7507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6085   -0.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6085    0.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941   -0.7507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404   -0.4152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0311    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8158    0.6467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873    1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719    1.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696    1.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412    2.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281    2.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434    2.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820    0.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7519   -0.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4664   -0.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7519   -1.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7827    0.8595    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -1.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 21  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3 25  1  6  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  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  1  0  0  0
 10 26  1  6  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  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
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06911

> <SMILES>
[H][C@@](N)(CC(C)C)C(=O)N1CCC[C@@]1([H])C(=O)NCC1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H26ClN3O2/c1-12(2)9-15(20)18(24)22-8-4-7-16(22)17(23)21-11-13-5-3-6-14(19)10-13/h3,5-6,10,12,15-16H,4,7-9,11,20H2,1-2H3,(H,21,23)/t15-,16+/m1/s1

> <INCHI_KEY>
InChIKey=FHVBVJXZKNCSLP-CVEARBPZSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.11121257449624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
351.171354798

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H26ClN3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
2.1567966676666663

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MASS>
351.871

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.738482982458326

> <JCHEM_PKA_STRONGEST_BASIC>
8.124482775316796

> <JCHEM_POLAR_SURFACE_AREA>
75.43

> <JCHEM_REFRACTIVITY>
95.29369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06911

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-leucyl-N-(3-chlorobenzyl)-L-prolinamide

$$$$


name: 220
definition_checksum: 134dda33e2dfb4f36a20ea5f1907fedd
format: sdf
definition:
220
  Mrv0541 02241213042D          

 19 18  0  0  0  0            999 V2000
   -0.9299   -1.9276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154   -2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -1.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280   -1.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425   -2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -1.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425   -0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280    0.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154   -0.6901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280    1.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    1.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0714   -2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7859   -1.9276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  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
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06912

> <SMILES>
O=CCCC\C=C(/CC\C=C(/CCC=O)C=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O4/c16-10-3-1-2-6-14(12-18)7-4-8-15(13-19)9-5-11-17/h6,8,10-13H,1-5,7,9H2/b14-6+,15-8+

> <INCHI_KEY>
InChIKey=WRPMDTWVLJJHMV-KHOBFWCSSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.508944603806867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
264.136159128

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H20O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E,7E)-undeca-3,7-diene-1,3,7,11-tetracarbaldehyde

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
1.114434436333333

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MASS>
264.3169

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.319415770719868

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.247104147070978

> <JCHEM_PKA_STRONGEST_BASIC>
-4.025904224124281

> <JCHEM_POLAR_SURFACE_AREA>
68.28

> <JCHEM_REFRACTIVITY>
75.47599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,7E)-undeca-3,7-diene-1,3,7,11-tetracarbaldehyde

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06912

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
UNDECA-3,7-DIENE-1,3,7,11-TETRACARBALDEHYDE

$$$$


name: 221
definition_checksum: b05230a6d606e24b9dcc52ba6d0cd2ab
format: sdf
definition:
221
  Mrv0541 02241213042D          

 25 25  0  0  0  0            999 V2000
   -0.6813    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332    2.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477    1.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332    0.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813    1.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332    3.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958    0.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621    0.8702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621    0.0452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1766   -0.3673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1766   -1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911   -1.6048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477   -0.3673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621   -1.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055    0.4577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332    4.1702    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582    3.3452    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918    3.3452    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833    0.1557    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1102    0.4577    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    1.5847    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769    0.1814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375    0.4925    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
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  9  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 19  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 22  1  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  6  0  0  0
 10 25  1  6  0  0  0
 11 16  1  0  0  0  0
 11 12  1  6  0  0  0
 11 24  1  6  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 16 17  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06913

> <SMILES>
[H][C@](S)(NC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)[C@@]([H])(C#N)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H9F6N3OS/c13-11(14,15)5-1-6(12(16,17)18)3-7(2-5)21-10(23)8(4-19)9(20)22/h1-3,8,10,21,23H,(H2,20,22)/t8-,10+/m0/s1

> <INCHI_KEY>
InChIKey=ZTUMRSFHUOBXAC-WCBMZHEXSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.013377761535043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
357.037051845

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H9F6N3OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(R)-{[3,5-bis(trifluoromethyl)phenyl]amino}(sulfanyl)methyl]-2-cyanoacetamide

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
2.5052866443333333

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MASS>
357.275

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.324170030156056

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.871014604980056

> <JCHEM_PKA_STRONGEST_BASIC>
1.5837208431509822

> <JCHEM_POLAR_SURFACE_AREA>
78.91

> <JCHEM_REFRACTIVITY>
73.32670000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(R)-{[3,5-bis(trifluoromethyl)phenyl]amino}(sulfanyl)methyl]-2-cyanoacetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06913

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R,3R)-3-{[3,5-BIS(TRIFLUOROMETHYL)PHENYL]AMINO}-2-CYANO-3-THIOXOPROPANAMIDE

$$$$


name: 224
definition_checksum: 2ad57cb47ba679e3180134f41efa4ca2
format: sdf
definition:
224
  Mrv0541 02241213042D          

 20 22  0  0  0  0            999 V2000
    0.3104   -0.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778   -1.4441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   -2.2288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229   -2.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340   -0.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186   -0.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340    0.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035    0.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -0.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779    0.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    0.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275   -0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781    1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1986    1.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040    0.8026    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  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>
DB06914

> <SMILES>
ClC1=CC=C(CCC2(CN3C=CN=C3)OCCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17ClN2O2/c16-14-3-1-13(2-4-14)5-6-15(19-9-10-20-15)11-18-8-7-17-12-18/h1-4,7-8,12H,5-6,9-11H2

> <INCHI_KEY>
InChIKey=NPIOYRIZNLPLDH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.100955900347635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
292.097855505

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H17ClN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-({2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl}methyl)-1H-imidazole

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
3.2062071366666665

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MASS>
292.761

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.7487921754019045

> <JCHEM_POLAR_SURFACE_AREA>
36.28

> <JCHEM_REFRACTIVITY>
77.7565

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-({2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl}methyl)imidazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06914

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-({2-[2-(4-CHLOROPHENYL)ETHYL]-1,3-DIOXOLAN-2-YL}METHYL)-1H-IMIDAZOLE

$$$$


name: 226
definition_checksum: b8edb6e36e0b100ea84b31e84da68106
format: sdf
definition:
226
  Mrv0541 02241213042D          

 15 16  0  0  0  0            999 V2000
    0.2275   -3.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275   -2.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419   -2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564   -2.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709   -2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854   -2.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709   -1.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564   -0.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564   -0.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419   -1.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275   -0.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275   -0.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870   -1.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870   -2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015   -2.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 14  2  0  0  0  0
  2  3  1  0  0  0  0
  3 10  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  6  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10  8  2  0  0  0  0
 11 12  1  0  0  0  0
 13 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06915

> <SMILES>
OC1=CC(O)=C2C(O)=CC(O)=C(O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-15H

> <INCHI_KEY>
InChIKey=IISYZEMBGRNYTH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.174290635496316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
208.037173366

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H8O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
naphthalene-1,2,4,5,7-pentol

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
1.444895964333333

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MASS>
208.1675

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.312765045126191

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.482957655347061

> <JCHEM_PKA_STRONGEST_BASIC>
-5.692471750218588

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
52.412699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naphthalene-1,2,4,5,7-pentol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06915

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
naphthalene-1,2,4,5,7-pentol

$$$$


name: 228
definition_checksum: c83c9a187176e45119ca54c3c74677e6
format: sdf
definition:
228
  Mrv0541 02241213042D          

 32 36  0  0  0  0            999 V2000
   -2.8080    1.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225    1.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071    1.6944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7920    1.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225    0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080    0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0935    0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0935    1.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790    1.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646    1.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499    1.8520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644    1.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644    0.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788    1.8520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5651    2.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    2.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    1.5164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    0.1574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887    0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1448   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471   -0.9045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   -0.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494   -1.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356   -2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819   -2.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -1.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424   -1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891    2.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 13  1  1  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 21  2  0  0  0  0
 21 26  1  0  0  0  0
 22 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
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06916

> <SMILES>
[H][C@@]1(CCCN1C1=NC(=NC(C)=C1)N1C=CN=C1)C(=O)NCCC1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N6O3/c1-15-11-20(26-22(25-15)27-10-8-23-13-27)28-9-2-3-17(28)21(29)24-7-6-16-4-5-18-19(12-16)31-14-30-18/h4-5,8,10-13,17H,2-3,6-7,9,14H2,1H3,(H,24,29)/t17-/m1/s1

> <INCHI_KEY>
InChIKey=LBCGUKCXRVUULK-QGZVFWFLSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
44.63701940894425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
420.190988664

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H24N6O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.098300000000001

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MASS>
420.4644

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.843692399941144

> <JCHEM_PKA_STRONGEST_BASIC>
6.249552533456291

> <JCHEM_POLAR_SURFACE_AREA>
94.40000000000002

> <JCHEM_REFRACTIVITY>
125.17460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[2-(imidazol-1-yl)-6-methylpyrimidin-4-yl]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06916

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-1-[2-(1H-IMIDAZOL-1-YL)-6-METHYLPYRIMIDIN-4-YL]-D-PROLINAMIDE

$$$$


name: 22F
definition_checksum: 2b06b733b56aea0c36adb6171ca46b48
format: sdf
definition:
22F
  Mrv0541 02241213042D          

 15 16  0  0  0  0            999 V2000
   -0.4780    2.8524    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780    2.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1925    1.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1925    0.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364    1.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364    0.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780    0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780   -0.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1925   -0.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -0.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -1.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654   -1.6851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654   -0.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -0.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  5  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  4  7  2  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06917

> <SMILES>
FC1=CC=C(C=C1)C(=O)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8FNO/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/h1-8H

> <INCHI_KEY>
InChIKey=WTRWBYGUMQEFFI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.556581825761494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
201.058992088

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8FNO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-fluorophenyl)carbonyl]pyridine

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.3576283626666665

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MASS>
201.1964

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.1790003819519423

> <JCHEM_POLAR_SURFACE_AREA>
29.96

> <JCHEM_REFRACTIVITY>
54.69300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(4-fluorophenyl)carbonyl]pyridine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06917

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4-fluorophenyl)(pyridin-4-yl)methanone

$$$$


name: 22M
definition_checksum: ac8322ae6fc4da3304fa31aee57b5b84
format: sdf
definition:
22M
  Mrv0541 02241213042D          

 19 21  0  0  0  0            999 V2000
    2.1301    0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301   -0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445   -0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590   -0.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445   -1.5690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156   -0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011   -0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011    0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156    0.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5684    0.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934    0.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8059   -0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309   -0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434    0.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309    0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8059    0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   -0.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 19  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
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06918

> <SMILES>
CC1=CC=CC=C1C1=CC2=C(N1)C=C(C=C2)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N3/c1-10-4-2-3-5-13(10)15-8-11-6-7-12(16(17)18)9-14(11)19-15/h2-9,19H,1H3,(H3,17,18)

> <INCHI_KEY>
InChIKey=ZRYXDGAKQGRHFG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.784451401963288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
249.126597495

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H15N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-methylphenyl)-1H-indole-6-carboximidamide

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
3.073124158333333

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MASS>
249.3104

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.549105378439254

> <JCHEM_PKA_STRONGEST_BASIC>
11.167858819516177

> <JCHEM_POLAR_SURFACE_AREA>
65.66

> <JCHEM_REFRACTIVITY>
88.87190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-methylphenyl)-1H-indole-6-carboximidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06918

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(2-METHYLPHENYL)-1H-INDOLE-6-CARBOXIMIDAMIDE

$$$$


name: 22U
definition_checksum: ab0a235d4b1ed79d3b72d46ac6337b80
format: sdf
definition:
22U
  Mrv0541 02241213042D          

 29 31  0  0  0  0            999 V2000
    2.5308   -0.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746   -1.7364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462   -0.9294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1331   -0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046    0.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484   -0.6323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935   -1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315   -1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   -0.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190   -0.1474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3190    0.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335    1.0901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479    2.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769    2.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769    3.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624    3.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479    3.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3955    1.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439   -1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9285   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416   -1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3701   -2.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9723   -2.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8914    1.9151    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1801   -1.3201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013    0.1177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 21  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3 28  1  6  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  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  1  0  0  0
 10 29  1  6  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  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
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06919

> <SMILES>
[H][C@@](N)(CC1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])C(=O)NCC1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h1-4,6-9,12,18-19H,5,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1

> <INCHI_KEY>
InChIKey=CJHLRGCXPGIPCB-MOPGFXCFSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.33710529399971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
385.155704734

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H24ClN3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.559012879

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MASS>
385.887

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.651707311396198

> <JCHEM_PKA_STRONGEST_BASIC>
7.701542971374282

> <JCHEM_POLAR_SURFACE_AREA>
75.43

> <JCHEM_REFRACTIVITY>
106.23910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06919

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide

$$$$


name: 230
definition_checksum: 9a7ac1146b93238420335b2369026f04
format: sdf
definition:
230
  Mrv0541 02241213042D          

 36 39  0  0  0  0            999 V2000
   -0.3472    1.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912    2.5047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374    1.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505    1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351    1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -3.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596   -3.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814   -3.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9628    3.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605    3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708    0.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3034    0.4231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3833   -0.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0360    0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0066    2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3935    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089    2.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789    0.3809    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    0.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747   -3.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240   -2.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1036   -2.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307   -4.4524    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090   -1.7827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043    1.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7474    3.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    2.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497    3.8637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383    0.4231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5583   -0.3616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4229    0.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529   -0.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120    0.9998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296    0.9998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  2 16  1  0  0  0  0
  3 18  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 19  1  0  0  0  0
  5 16  1  0  0  0  0
  6 20  2  0  0  0  0
 13  6  1  6  0  0  0
  7 21  1  0  0  0  0
  7 24  1  0  0  0  0
  7  9  2  0  0  0  0
  8 21  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 27  1  0  0  0  0
 10 29  2  0  0  0  0
 11 27  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 35  1  1  0  0  0
 14 31  1  0  0  0  0
 14 30  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 22 25  1  0  0  0  0
 22 23  2  0  0  0  0
 25 33  1  0  0  0  0
 26 28  2  0  0  0  0
 30 32  1  6  0  0  0
 30 36  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06920

> <SMILES>
[H][C@@]1(CN(C(=O)NC2=CC=C(Cl)C=C2)[C@]([H])(C1)C(=O)NC1=CC=C(C=C1F)N1C=CC=CC1=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C24H22ClFN4O4/c1-34-18-13-21(30(14-18)24(33)27-16-7-5-15(25)6-8-16)23(32)28-20-10-9-17(12-19(20)26)29-11-3-2-4-22(29)31/h2-12,18,21H,13-14H2,1H3,(H,27,33)(H,28,32)/t18-,21-/m1/s1

> <INCHI_KEY>
InChIKey=QQBKAVAGLMGMHI-WIYYLYMNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
47.29179271303989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
484.131361124

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H22ClFN4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.022227844333334

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MASS>
484.907

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.355562260973997

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.459693904543961

> <JCHEM_PKA_STRONGEST_BASIC>
-1.537969393441836

> <JCHEM_POLAR_SURFACE_AREA>
90.98000000000002

> <JCHEM_REFRACTIVITY>
128.7912

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06920

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R,4R)-N~1~-(4-CHLOROPHENYL)-N~2~-[2-FLUORO-4-(2-OXOPYRIDIN-1(2H)-YL)PHENYL]-4-METHOXYPYRROLIDINE-1,2-DICARBOXAMIDE

$$$$


name: 235
definition_checksum: f4de7450102d2f125ab22b17c0af3b18
format: sdf
definition:
235
  Mrv0541 02241213042D          

 32 33  0  0  0  0            999 V2000
   -3.1150    1.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7774    2.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5345    1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6291    0.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9667    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472    0.2544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555    0.9168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0389   -0.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848   -0.2373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277    0.0905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0331    0.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4652   -0.4012    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9570   -1.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265    0.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -0.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543   -0.5651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0489    0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865    0.7461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060    0.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167   -1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738   -0.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5221   -1.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845   -2.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416   -2.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362   -1.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -0.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8879   -0.0734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966    0.4385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873   -1.1452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  6  0  0  0
 15 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 23  1  0  0  0  0
 19 20  1  1  0  0  0
 19 32  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06921

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N2O6PS/c1-14(2)19(22-30(27,28)17-9-4-3-5-10-17)29(25,26)13-18(20(23)24)16-8-6-7-15(11-16)12-21/h3-11,14,18-19,22H,12-13,21H2,1-2H3,(H,23,24)(H,25,26)/t18-,19+/m0/s1

> <INCHI_KEY>
InChIKey=FNZHLCNFXRRIIC-RBUKOAKNSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
45.37659972403431

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
454.132743808

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H27N2O6PS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[3-(aminomethyl)phenyl]-3-{[(1R)-1-benzenesulfonamido-2-methylpropyl](hydroxy)phosphoryl}propanoic acid

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
0.5509579606941458

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MASS>
454.477

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6512458904255816

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5143557836705899

> <JCHEM_PKA_STRONGEST_BASIC>
9.404343677264384

> <JCHEM_POLAR_SURFACE_AREA>
146.79

> <JCHEM_REFRACTIVITY>
114.46779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[3-(aminomethyl)phenyl]-3-[(1R)-1-benzenesulfonamido-2-methylpropyl(hydroxy)phosphoryl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06921

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-HYDROXY{(1R)-2-METHYL-1-[(PHENYLSULFONYL)AMINO]PROPYL}PHOSPHORYL]PROPANOIC ACID

$$$$


name: 23C
definition_checksum: 1e4bd743cca89990e64f9e079dbaa665
format: sdf
definition:
23C
  Mrv0541 02241213042D          

 30 33  0  0  0  0            999 V2000
   -2.1151   -0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151   -2.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401   -2.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401   -0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526   -0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401    0.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151    0.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026   -0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776   -0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651    0.5904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8776    1.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651    2.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026    1.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599    0.5904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449    1.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5899    2.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295    1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440    1.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584    1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729    1.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729    2.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4874    1.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584    0.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440   -0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295    0.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5899   -0.8616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490    0.5904    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
  1 10  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  1  0  0  0
 12 30  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  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>
DB06922

> <SMILES>
[H][C@](CC1=CC=CC2=CC=CC=C12)(N1C(=O)C2=CC=C(C=C2C1=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H15NO6/c24-19-16-9-8-14(21(26)27)10-17(16)20(25)23(19)18(22(28)29)11-13-6-3-5-12-4-1-2-7-15(12)13/h1-10,18H,11H2,(H,26,27)(H,28,29)/t18-/m1/s1

> <INCHI_KEY>
InChIKey=CZNPWASYMRBJCX-GOSISDBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.03254560577459

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
389.089937217

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H15NO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R)-1-carboxy-2-(naphthalen-1-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
3.2672326869999995

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MASS>
389.3576

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7265016696382807

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.072747484662155

> <JCHEM_PKA_STRONGEST_BASIC>
-7.030651917629025

> <JCHEM_POLAR_SURFACE_AREA>
111.98000000000002

> <JCHEM_REFRACTIVITY>
103.11539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R)-1-carboxy-2-(naphthalen-1-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06922

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

$$$$


name: 23M
definition_checksum: bedcabbad0b6684300a5ae414f7bcbcc
format: sdf
definition:
23M
  Mrv0541 02241213052D          

 19 21  0  0  0  0            999 V2000
    0.9527   -0.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527    0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680    0.7724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169    0.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680   -0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419    0.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544   -0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794   -0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919    0.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794    0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544    0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919    1.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816    0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -0.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -0.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961   -0.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105   -0.3076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961   -1.5451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  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
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06923

> <SMILES>
CC1=CC=CC(=C1)C1=CC2=C(N1)C=CC(=C2)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N3/c1-10-3-2-4-11(7-10)15-9-13-8-12(16(17)18)5-6-14(13)19-15/h2-9,19H,1H3,(H3,17,18)

> <INCHI_KEY>
InChIKey=KJUSXMYSVXZFDJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.14133486754028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
249.126597495

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H15N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-methylphenyl)-1H-indole-5-carboximidamide

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
3.073124158333333

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MASS>
249.3104

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.948549288466054

> <JCHEM_PKA_STRONGEST_BASIC>
11.213670341610966

> <JCHEM_POLAR_SURFACE_AREA>
65.66

> <JCHEM_REFRACTIVITY>
88.8719

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-methylphenyl)-1H-indole-5-carboximidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06923

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(3-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE

$$$$


name: 23N
definition_checksum: b7a1134f2d38badd8184b4f6aad9adc8
format: sdf
definition:
23N
  Mrv0541 02241213052D          

 16 16  0  0  0  0            999 V2000
   -1.5320    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465    0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465   -0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320   -1.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175    0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1031    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6114    0.2234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6114   -0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259   -1.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1031   -1.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    0.2234    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7548    0.6359    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0404   -0.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1057   -0.0686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  5  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  1  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
  8 12  1  1  0  0  0
 13 14  1  0  0  0  0
 15 13  2  0  0  0  0
M  CHG  2  13   1  14  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06924

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO4/c12-10(13)9(7-11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m1/s1

> <INCHI_KEY>
InChIKey=GCXOTBPCUQHSAO-SECBINFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.6831785982542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
209.068807845

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H11NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-benzyl-3-nitropropanoic acid

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.8558896036666668

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MASS>
209.1986

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.956212521024996

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9402147313735023

> <JCHEM_POLAR_SURFACE_AREA>
83.12

> <JCHEM_REFRACTIVITY>
52.642100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-benzyl-3-nitropropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06924

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-2-benzyl-3-nitropropanoic acid

$$$$


name: 242
definition_checksum: 8c69ece941fcef844554e96aed16c893
format: sdf
definition:
242
  Mrv0541 02241213052D          

 31 34  0  0  0  0            999 V2000
   -2.3066   -0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921   -1.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066   -2.2638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211   -1.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211   -1.0263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776   -0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632   -1.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776   -2.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7355   -2.2638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9802   -0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9802    0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658    0.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632    0.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092   -0.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947   -1.8513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092   -2.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092   -3.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236   -3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381   -3.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381   -2.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236   -1.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236   -4.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236   -5.1513    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2986   -4.3263    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486   -4.3263    0.0000 F   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  7  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 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
 19 21  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 27  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
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06925

> <SMILES>
CC1=CC=C(C=C1C1=CC=C2N=C(N)N=CC2=C1)C(=O)NC1=CC=CC(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C23H17F3N4O/c1-13-5-6-15(21(31)29-18-4-2-3-17(11-18)23(24,25)26)10-19(13)14-7-8-20-16(9-14)12-28-22(27)30-20/h2-12H,1H3,(H,29,31)(H2,27,28,30)

> <INCHI_KEY>
InChIKey=YEIASMOUYNOXGA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.02791643110284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
422.135445801

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H17F3N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
5.405302645000001

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MASS>
422.4025

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.778225061571366

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.489231008939441

> <JCHEM_PKA_STRONGEST_BASIC>
4.03862197082519

> <JCHEM_POLAR_SURFACE_AREA>
80.9

> <JCHEM_REFRACTIVITY>
115.1315

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06925

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE

$$$$


name: 243
definition_checksum: 476fdf07001e3d143e024ac4a17a576f
format: sdf
definition:
243
  Mrv0541 02241213052D          

 22 21  0  0  0  0            999 V2000
   -4.9225    0.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1124    0.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8423   -0.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621    0.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119    1.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8718    1.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0617    1.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084    0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317    0.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0617   -0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0185   -1.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286   -1.6923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0987   -2.4718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687   -1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1789   -1.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7189   -0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291   -0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0692   -0.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 22  1  1  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06926

> <SMILES>
[H][C@](O)(CCCCC)\C=C\C=C/CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1

> <INCHI_KEY>
InChIKey=HNICUWMFWZBIFP-IRQZEAMPSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.53527847543436

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
296.23514489

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H32O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
5.191065727333333

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MASS>
296.4449

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.79567790926945

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9881674023842

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5759706009659333

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
90.0343

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-hode

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06926

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid

$$$$


name: 244
definition_checksum: 35fbfe1c60f1b0ddc063e6e436731aab
format: sdf
definition:
244
  Mrv0541 02241213052D          

 20 22  0  0  0  0            999 V2000
    2.2122   -0.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977   -0.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833   -0.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977    0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122    0.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -0.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863    0.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267    0.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977   -1.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267   -2.3116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    0.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238   -0.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5488   -0.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613    0.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5488    0.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238    0.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863    0.1634    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 11  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
  4  9  1  0  0  0  0
  5  6  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
  8 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  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
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06927

> <SMILES>
OC1=CC=C(C=C1)C1=CC2=C(O1)C(CC#N)=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H11NO3/c17-6-5-11-7-14(19)8-12-9-15(20-16(11)12)10-1-3-13(18)4-2-10/h1-4,7-9,18-19H,5H2

> <INCHI_KEY>
InChIKey=ZKJVCUXZMYKTLT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.033371598796123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
265.073893223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H11NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]acetonitrile

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
2.788162215

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MASS>
265.2634

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.519307330465425

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.75055129292099

> <JCHEM_PKA_STRONGEST_BASIC>
-3.35517479366082

> <JCHEM_POLAR_SURFACE_AREA>
77.39

> <JCHEM_REFRACTIVITY>
74.16150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06927

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-YL]ACETONITRILE

$$$$


name: 24I
definition_checksum: ae15ce6f57aec48f09484705ac69f229
format: sdf
definition:
24I
  Mrv0541 02241213052D          

 22 22  0  0  0  0            999 V2000
   -2.6687    0.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451    0.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -0.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655    0.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1376    0.3380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2936    1.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    1.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301    1.6882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    0.0679    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.8109   -0.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708    0.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204    0.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472   -0.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881   -1.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -1.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913   -1.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150   -1.8224    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3038    0.7202    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  6  0  0  0
  6 22  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  6  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06928

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H16IO6P/c14-11-4-1-9(2-5-11)7-21(19,20)8-10(13(17)18)3-6-12(15)16/h1-2,4-5,10H,3,6-8H2,(H,15,16)(H,17,18)(H,19,20)/t10-/m1/s1

> <INCHI_KEY>
InChIKey=PPTCQJLGUKWAEP-SNVBAGLBSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.13444611522314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
425.972918176

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H16IO6P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-({hydroxy[(4-iodophenyl)methyl]phosphoryl}methyl)pentanedioic acid

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.6077000000000008

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MASS>
426.1408

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.597885046863081

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8249743934616864

> <JCHEM_POLAR_SURFACE_AREA>
111.89999999999999

> <JCHEM_REFRACTIVITY>
85.13390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[hydroxy(4-iodophenyl)methylphosphoryl]methyl}pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06928

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-{[HYDROXY(4-IODOBENZYL)PHOSPHORYL]METHYL}PENTANEDIOIC ACID

$$$$


name: 24U
definition_checksum: d0e2e083c2812be3569e51aea342697f
format: sdf
definition:
24U
  Mrv0541 02241213052D          

 24 25  0  0  0  0            999 V2000
    0.8678   -1.6349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2003   -1.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2003   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148    0.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141    0.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286    1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286    2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431    2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6576    2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720    2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865    2.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720    3.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6576    1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671   -1.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122   -2.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128   -2.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6524   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239   -0.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085   -0.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216   -0.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655   -1.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206   -0.8849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  1  1  0  0  0  0
  2 24  1  6  0  0  0
  2  3  1  1  0  0  0
  3  5  1  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 12  1  0  0  0  0
 14 10  2  0  0  0  0
 15 14  1  0  0  0  0
 16  2  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  1  1  0  0  0  0
 19 23  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06929

> <SMILES>
[H][C@]1(CCCN1C(=O)CCC)C(=O)NCC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C17H24N4O2/c1-2-4-15(22)21-10-3-5-14(21)17(23)20-11-12-6-8-13(9-7-12)16(18)19/h6-9,14H,2-5,10-11H2,1H3,(H3,18,19)(H,20,23)/t14-/m0/s1

> <INCHI_KEY>
InChIKey=RYAZZWWVNUWKNB-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.14133536816729

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
316.189926032

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H24N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-butanoyl-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
0.7195804216666675

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MASS>
316.3981

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.271380085392636

> <JCHEM_PKA_STRONGEST_BASIC>
11.484095673533906

> <JCHEM_POLAR_SURFACE_AREA>
99.28

> <JCHEM_REFRACTIVITY>
99.86209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-butanoyl-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06929

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide

$$$$


name: 251
definition_checksum: 41b142bd9db9c4b762265938c1b723ef
format: sdf
definition:
251
  Mrv0541 02241213052D          

 24 26  0  0  0  0            999 V2000
   -2.4692   -2.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977   -1.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131   -1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000   -1.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -2.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   -2.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416   -0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8936    0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811    0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741    0.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5879   -0.0300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0610    1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236    1.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    1.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1651    2.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805    2.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326    2.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1266   -0.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555   -0.4425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410    0.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700    0.7950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845   -0.4425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  7  1  0  0  0  0
  3  2  2  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
  7  8  2  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  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 16  2  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  2  0  0  0  0
 18 19  1  0  0  0  0
 18 11  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 19  1  0  0  0  0
 22 23  2  0  0  0  0
 24 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06930

> <SMILES>
NC(=N)NC(=O)CN1C(=CC=C1C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N4O/c20-19(21)22-18(24)13-23-16(14-7-3-1-4-8-14)11-12-17(23)15-9-5-2-6-10-15/h1-12H,13H2,(H4,20,21,22,24)

> <INCHI_KEY>
InChIKey=WVLDNAVUCUAGDP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.35636918785559

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
318.148061218

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H18N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-carbamimidoyl-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.807190612333333

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MASS>
318.3724

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.296335175434496

> <JCHEM_PKA_STRONGEST_BASIC>
6.785385545769889

> <JCHEM_POLAR_SURFACE_AREA>
83.9

> <JCHEM_REFRACTIVITY>
104.4844

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-carbamimidoyl-2-(2,5-diphenylpyrrol-1-yl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06930

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide

$$$$


name: 252
definition_checksum: c0341f9c4c4bd4fbd8a65ca604b7a872
format: sdf
definition:
252
  Mrv0541 02241213052D          

 18 17  0  0  0  0            999 V2000
   -2.6565    1.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688    0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733    0.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1189    0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066   -0.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021   -0.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245   -1.1495    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9168   -0.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323   -1.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3547   -1.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641    0.4350    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    1.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564    0.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    0.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866   -0.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06931

> <SMILES>
CCCCCCCCC(O)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H22O7P2/c1-2-3-4-5-6-7-8-9(10,17(11,12)13)18(14,15)16/h10H,2-8H2,1H3,(H2,11,12,13)(H2,14,15,16)

> <INCHI_KEY>
InChIKey=COHUUYPEYRMWTH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
27.93789330627564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
304.084076082

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H22O7P2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1-hydroxy-1-phosphonononyl)phosphonic acid

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.8053532050000001

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MASS>
304.2143

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.454088803674435

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6912523191803968

> <JCHEM_PKA_STRONGEST_BASIC>
-5.154428012996779

> <JCHEM_POLAR_SURFACE_AREA>
135.29000000000002

> <JCHEM_REFRACTIVITY>
66.7926

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-1-phosphonononylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06931

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1-HYDROXYNONANE-1,1-DIYL)BIS(PHOSPHONIC ACID)

$$$$


name: 253
definition_checksum: 3d38d80914de33136473110efa7989e9
format: sdf
definition:
253
  Mrv0541 02241213052D          

 25 28  0  0  0  0            999 V2000
   -3.6390    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9246    0.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956    1.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811    2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623   -0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623   -1.5531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912   -0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912    0.9219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478   -2.7906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956   -1.5531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956   -0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10 18  2  0  0  0  0
 11 10  1  0  0  0  0
 12 20  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 13 15  1  0  0  0  0
 14 13  1  0  0  0  0
 15 17  2  0  0  0  0
 16 15  1  0  0  0  0
 17 18  1  0  0  0  0
 19 22  2  0  0  0  0
 19  9  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24  8  1  0  0  0  0
 24 25  1  0  0  0  0
 25  3  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06932

> <SMILES>
COC1=CC2=NC=C3C(N)=NC4=C(C)C(N)=CC=C4C3=C2C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N4O2/c1-9-13(20)5-4-10-17-11-6-15(24-2)16(25-3)7-14(11)22-8-12(17)19(21)23-18(9)10/h4-8H,20H2,1-3H3,(H2,21,23)

> <INCHI_KEY>
InChIKey=NVINUNQBDNEMSY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.30244424867472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
334.14297584

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H18N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15,16-dimethoxy-6-methyl-8,12-diazatetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene-5,9-diamine

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.4127163633333337

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MASS>
334.3718

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.956235098779239

> <JCHEM_POLAR_SURFACE_AREA>
96.28

> <JCHEM_REFRACTIVITY>
98.0327

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15,16-dimethoxy-6-methyl-8,12-diazatetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene-5,9-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06932

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
10,11-dimethoxy-4-methyldibenzo[c,f]-2,7-naphthyridine-3,6-diamine

$$$$


name: 255
definition_checksum: 486b47bb30f28f9fab26ba02700c9d5b
format: sdf
definition:
255
  Mrv0541 02241213052D          

 31 34  0  0  0  0            999 V2000
   -2.1830    1.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955    0.3837    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080   -0.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100    0.7962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100    1.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100    2.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850    1.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1350    1.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810   -0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810   -0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   -0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   -0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665    0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624   -2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769   -2.5038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913   -2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058   -2.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203   -2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058   -0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769   -0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058   -0.0288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203    0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203    1.2087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8347    1.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492    1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492    0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8347   -0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  4  1  0  0  0  0
  3  2  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 23  1  0  0  0  0
 19 18  1  0  0  0  0
 20 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
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 24 15  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 26  2  0  0  0  0
 31 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06933

> <SMILES>
CC(C)(C)NS(=O)(=O)C1=CC=C(C=C1)C1=CN=C2C=CC=C(NC3=CC=CC=N3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24N4O2S/c1-24(2,3)28-31(29,30)19-12-10-17(11-13-19)18-15-20-21(26-16-18)7-6-8-22(20)27-23-9-4-5-14-25-23/h4-16,28H,1-3H3,(H,25,27)

> <INCHI_KEY>
InChIKey=GJTCKUKIFXWJKG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.14656277914705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
432.161996722

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H24N4O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-tert-butyl-4-{5-[(pyridin-2-yl)amino]quinolin-3-yl}benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.478503194666668

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MASS>
432.538

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.978296501153828

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.139165536804606

> <JCHEM_PKA_STRONGEST_BASIC>
5.6536733815744595

> <JCHEM_POLAR_SURFACE_AREA>
83.98

> <JCHEM_REFRACTIVITY>
122.61850000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-tert-butyl-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06933

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide

$$$$


name: 269
definition_checksum: 13d5583789f4f2a0432b234215d4ae3d
format: sdf
definition:
269
  Mrv0541 02241213052D          

 12 12  0  0  0  0            999 V2000
    0.5304   -0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304   -1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841   -1.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985   -1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985   -0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841   -0.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841    0.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5304    0.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985    0.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985    1.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130    2.1895    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3216    0.2475    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  1  0  0  0
  7  9  1  0  0  0  0
  7 12  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06934

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2/t9-/m1/s1

> <INCHI_KEY>
InChIKey=JZFUHAGLMZWKTF-SECBINFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.960389385535457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
170.049842681

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11ClO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-3-chloro-1-phenylpropan-1-ol

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
1.9901127016666664

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MASS>
170.636

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.444720750792808

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0416791436032264

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
46.7528

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-3-chloro-1-phenylpropan-1-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06934

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R)-3-chloro-1-phenylpropan-1-ol

$$$$


name: 26C
definition_checksum: 0f4bc84b3972a3a3705d5cc416c85065
format: sdf
definition:
26C
  Mrv0541 02241213052D          

 17 18  0  0  0  0            999 V2000
    0.6491    2.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798    2.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653    1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798    0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653   -0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491    0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653   -0.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491   -1.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636   -0.8353    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491   -2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653   -2.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -1.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943   -0.8353    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06935

> <SMILES>
OC(=O)C1=CC=C(C=C1)C1=C(F)C=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C13H8F2O2/c14-10-2-1-3-11(15)12(10)8-4-6-9(7-5-8)13(16)17/h1-7H,(H,16,17)

> <INCHI_KEY>
InChIKey=CWWIIKLXUPZDOG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.48733959072375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
234.04923591

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H8F2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2,6-difluorophenyl)benzoic acid

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.5634579586666666

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MASS>
234.1982

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.918998710033978

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
58.88320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2,6-difluorophenyl)benzoic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06935

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2',6'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID

$$$$


name: 26U
definition_checksum: c15f9c8db09c1064348ac7f490c23955
format: sdf
definition:
26U
  Mrv0541 02241213052D          

 26 27  0  0  0  0            999 V2000
    0.3939   -0.9970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598   -0.6614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5313    0.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0818    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159    0.4005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874    1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2721    1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    0.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6698    1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8413    1.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6259    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7975    3.0342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2390    1.6752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282    2.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118   -1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4993   -1.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077   -1.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229   -0.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518   -0.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663   -0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518   -1.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    0.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940   -0.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  1  1  0  0  0  0
  2 26  1  6  0  0  0
  2  3  1  1  0  0  0
  3  5  1  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16  2  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18  1  1  0  0  0  0
 19 25  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06936

> <SMILES>
[H][C@]1(CCCN1C(=O)CCC(C)C)C(=O)NCC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C19H28N4O2/c1-13(2)5-10-17(24)23-11-3-4-16(23)19(25)22-12-14-6-8-15(9-7-14)18(20)21/h6-9,13,16H,3-5,10-12H2,1-2H3,(H3,20,21)(H,22,25)/t16-/m0/s1

> <INCHI_KEY>
InChIKey=AEKJCSNKYXWOAQ-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.264268634245816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
344.22122616

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H28N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(4-methylpentanoyl)pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.4511681830000005

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MASS>
344.4512

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.358097027796063

> <JCHEM_PKA_STRONGEST_BASIC>
11.484107175043793

> <JCHEM_POLAR_SURFACE_AREA>
99.28

> <JCHEM_REFRACTIVITY>
109.01169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(4-methylpentanoyl)pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06936

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide

$$$$


name: 272
definition_checksum: 20362f1e786a93fc8e7feff5e190b0b8
format: sdf
definition:
272
  Mrv0541 02241213052D          

 18 20  0  0  0  0            999 V2000
    1.8405   -1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260   -1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115   -1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115   -0.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260   -0.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405   -0.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731   -1.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -0.9585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731   -0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899    1.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379    2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760    1.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928    2.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870    0.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5550   -1.7835    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
  1 18  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
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06937

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H9NO4/c15-7-1-3-9(11(17)5-7)13-10-4-2-8(16)6-12(10)18-14-13/h1-6,15-17H

> <INCHI_KEY>
InChIKey=NBTXJDAHLMMIGY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.67271017582762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
243.053157781

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H9NO4

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.479048818666666

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MASS>
243.2149

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.97392710588689

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.197809457250498

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9237359975099445

> <JCHEM_POLAR_SURFACE_AREA>
86.72000000000001

> <JCHEM_REFRACTIVITY>
64.53460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.56e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06937

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(6-HYDROXY-BENZO[D]ISOXAZOL-3-YL)BENZENE-1,3-DIOL

$$$$


name: 276
definition_checksum: dd337b40e8369914960eefe2d0429541
format: sdf
definition:
276
  Mrv0541 02241213052D          

 32 35  0  0  0  0            999 V2000
    1.4217   -0.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362   -1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507   -0.9942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507   -0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362    0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217   -0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651    0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651    1.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2796   -0.1692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9941    0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073    0.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072   -0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217    0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -0.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   -1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072   -0.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208    0.0857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208   -1.2491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5307   -0.5817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9432    0.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682    0.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1807    0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682    1.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9432    1.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5307    0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0057    0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1807    2.2762    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.8307    0.8472    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0057    0.0222    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0057    1.6722    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  1  2  0  0  0  0
  3  4  2  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 17 16  2  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 20  2  0  0  0  0
 22 21  1  0  0  0  0
 22 23  2  0  0  0  0
 24 23  1  0  0  0  0
 24 28  1  0  0  0  0
 25 24  2  0  0  0  0
 26 27  2  0  0  0  0
 26 25  1  0  0  0  0
 27 22  1  0  0  0  0
 28 30  1  0  0  0  0
 28 32  1  0  0  0  0
 29 25  1  0  0  0  0
 31 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06938

> <SMILES>
CNC(=O)C1=NC=CC(OC2=CC3=C(C=C2)N=C(NC2=CC(=C(Cl)C=C2)C(F)(F)F)N3)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H15ClF3N5O2/c1-26-19(31)18-10-13(6-7-27-18)32-12-3-5-16-17(9-12)30-20(29-16)28-11-2-4-15(22)14(8-11)21(23,24)25/h2-10H,1H3,(H,26,31)(H2,28,29,30)

> <INCHI_KEY>
InChIKey=ZJLSMLDOCGOURY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.7748833914634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
461.086637071

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H15ClF3N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2-{[4-chloro-3-(trifluoromethyl)phenyl]amino}-1H-1,3-benzodiazol-6-yl)oxy]-N-methylpyridine-2-carboxamide

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
4.608354379

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MASS>
461.824

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.997328796230718

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.639771313256166

> <JCHEM_PKA_STRONGEST_BASIC>
6.558743995019957

> <JCHEM_POLAR_SURFACE_AREA>
91.92999999999999

> <JCHEM_REFRACTIVITY>
111.39350000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2-{[4-chloro-3-(trifluoromethyl)phenyl]amino}-3H-1,3-benzodiazol-5-yl)oxy]-N-methylpyridine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06938

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3H-benzimidazol-5-yl]oxy]-N-methyl-pyridine-2-carboxamide

$$$$


name: 277
definition_checksum: a3d2d53dfc13599f7402466b2d966f12
format: sdf
definition:
277
  Mrv0541 02241213052D          

 28 29  0  0  0  0            999 V2000
    2.3808   -0.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2093   -1.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247   -1.4962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8116   -0.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831   -0.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677    0.1178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2531   -2.3031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4685   -2.5581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2970   -3.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876   -3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9392    0.9247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261    1.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7239    1.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977    2.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415    1.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9101   -3.9171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446   -2.0061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662   -2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7426   -4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676   -4.4046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8225   -3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1551   -3.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0525   -5.0721    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586   -1.8869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231    0.2982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -2.0844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872   -1.9798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025   -4.9249    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
  3  7  1  1  0  0  0
  3  4  1  0  0  0  0
  3 24  1  6  0  0  0
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  5  6  1  0  0  0  0
  6 11  1  6  0  0  0
  6 25  1  1  0  0  0
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  7 18  1  1  0  0  0
  7 26  1  1  0  0  0
  8 17  1  1  0  0  0
  8  9  1  0  0  0  0
  8 27  1  6  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 19  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  2  0  0  0  0
 12 14  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  1  0  0  0
 20 28  1  6  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06939

> <SMILES>
[H][C@@](N)(C(=O)N1CC[C@]([H])(F)C1)[C@@]([H])(C)[C@@]1([H])CC[C@@]([H])(CC1)N(C)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H30FN3O2/c1-11(16(19)17(23)21-9-8-14(18)10-21)13-4-6-15(7-5-13)20(3)12(2)22/h11,13-16H,4-10,19H2,1-3H3/t11-,13-,14-,15-,16-/m0/s1

> <INCHI_KEY>
InChIKey=BZFQBRSDORUYAB-YDMUCJKGSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.013703674743624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
327.232205424

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H30FN3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl-N-[(1S,4r)-4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexyl]acetamide

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
0.2488752506666669

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MASS>
327.4374

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.49074463908505

> <JCHEM_POLAR_SURFACE_AREA>
66.64

> <JCHEM_REFRACTIVITY>
87.0932

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-N-[(1S,4r)-4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexyl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06939

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(TRANS-4-{(1S,2S)-2-AMINO-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-1-METHYL-3-OXOPROPYL}CYCLOHEXYL)-N-METHYLACETAMIDE

$$$$


name: 279
definition_checksum: fcc8300063c355a366511b18452a6963
format: sdf
definition:
279
  Mrv0541 02241213052D          

 28 30  0  0  0  0            999 V2000
    2.5856   -1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -0.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569    2.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5418    1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569    0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -0.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    1.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    1.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422    0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -2.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668    1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712    0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118    0.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168    2.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -4.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043    2.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422    2.3829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    1.1454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    1.9704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -0.0921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793    2.2723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -2.9796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -2.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793    0.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -3.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  2  1  0  0  0  0
  2  7  2  0  0  0  0
  3  9  2  0  0  0  0
  5  3  1  0  0  0  0
  6 14  1  0  0  0  0
  6  4  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8  6  1  0  0  0  0
  9 23  1  0  0  0  0
 10  8  2  0  0  0  0
 10 22  1  0  0  0  0
 11 20  2  0  0  0  0
 12 21  2  0  0  0  0
 12 10  1  0  0  0  0
 13 26  2  0  0  0  0
 13  5  1  0  0  0  0
 14 24  1  0  0  0  0
 16  8  1  0  0  0  0
 17 19  1  0  0  0  0
 18 28  1  0  0  0  0
 21 11  1  0  0  0  0
 22 20  1  0  0  0  0
 22  4  1  0  0  0  0
 23 12  1  0  0  0  0
 24 19  1  0  0  0  0
 25 13  1  0  0  0  0
 27 14  2  0  0  0  0
 28 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06940

> <SMILES>
CCNC(=O)C1=CN2N=CN=C(NC3=CC(=CC=C3C)C(=O)NOC)C2=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N6O3/c1-5-20-19(27)14-9-25-16(12(14)3)17(21-10-22-25)23-15-8-13(7-6-11(15)2)18(26)24-28-4/h6-10H,5H2,1-4H3,(H,20,27)(H,24,26)(H,21,22,23)

> <INCHI_KEY>
InChIKey=ZZTMFGIGOADCFX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.195152403087356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
382.1753386

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H22N6O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
2.5151147483333336

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MASS>
382.4164

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.294632759338448

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.85921645098766

> <JCHEM_PKA_STRONGEST_BASIC>
2.6916484811372205

> <JCHEM_POLAR_SURFACE_AREA>
109.64999999999999

> <JCHEM_REFRACTIVITY>
117.73019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06940

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

$$$$


name: 27A
definition_checksum: 61e55c044795ccdbebd69e0c1fd63352
format: sdf
definition:
27A
  Mrv0541 02241213052D          

 19 20  0  0  0  0            999 V2000
   -1.5579    2.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434    1.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434    1.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579    0.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2724    1.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2724    1.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855    1.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855   -0.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1289   -0.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145   -0.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579   -0.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579   -1.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579   -2.6492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2724   -1.4117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434   -1.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434   -0.5867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1289    0.6508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.1742    0.0000 N   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 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06941

> <SMILES>
CN1CCN(CC1)C1=C(C\N=N/C(N)=S)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N5S/c1-17-6-8-18(9-7-17)12-5-3-2-4-11(12)10-15-16-13(14)19/h2-5H,6-10H2,1H3,(H2,14,19)/b16-15-

> <INCHI_KEY>
InChIKey=KAASZVAHBVMHCO-NXVVXOECSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.94526410671194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
277.136116323

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H19N5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z)-({[2-(4-methylpiperazin-1-yl)phenyl]methyl}imino)thiourea

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
1.7442329509999999

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MASS>
277.388

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.824798678461713

> <JCHEM_PKA_STRONGEST_BASIC>
7.768120437452351

> <JCHEM_POLAR_SURFACE_AREA>
57.22

> <JCHEM_REFRACTIVITY>
83.0215

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-{[2-(4-methylpiperazin-1-yl)phenyl]methyl}iminothiourea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06941

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(Z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothioamide

$$$$


name: 27U
definition_checksum: b944d49fa02a77a38b49e07f1427962f
format: sdf
definition:
27U
  Mrv0541 02241213052D          

 29 31  0  0  0  0            999 V2000
    2.6785   -1.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938   -1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807   -0.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523   -0.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961   -1.1117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -1.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -1.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8388   -1.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713   -0.6268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1713    0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858    0.6107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858    1.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003    1.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147    1.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0292    1.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0292    2.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147    3.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003    2.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437    3.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437    3.9107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4581    2.6732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431    0.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915   -1.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762   -1.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893   -2.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177   -2.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331   -3.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -2.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3490   -0.3617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  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  9  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  1  0  0  0
  9 29  1  6  0  0  0
 10 11  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  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>
DB06942

> <SMILES>
[H][C@]1(CCCN1C(=O)CCC1=CC=CC=C1)C(=O)NCC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N4O2/c23-21(24)18-11-8-17(9-12-18)15-25-22(28)19-7-4-14-26(19)20(27)13-10-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,19H,4,7,10,13-15H2,(H3,23,24)(H,25,28)/t19-/m0/s1

> <INCHI_KEY>
InChIKey=RNZKCCPFUWHBFY-IBGZPJMESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.30202691024118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
378.205576096

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H26N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.8533843943333328

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MASS>
378.4674

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.239461566681634

> <JCHEM_PKA_STRONGEST_BASIC>
11.48408964501268

> <JCHEM_POLAR_SURFACE_AREA>
99.28

> <JCHEM_REFRACTIVITY>
119.95710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06942

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide

$$$$


name: 283
definition_checksum: 7a53a04ae6e5450d1032642af2d38611
format: sdf
definition:
283
  Mrv0541 02241213052D          

 21 22  0  0  0  0            999 V2000
    1.4933   -0.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086   -0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671    0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517    0.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648    0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4494    0.3888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6209    1.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748    1.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902    1.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056    1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0955   -0.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440    0.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341   -1.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891   -0.6310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411   -0.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737   -0.8859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286   -1.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536   -1.6705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0386   -2.3380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086   -0.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885   -2.1908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2 11  2  0  0  0  0
  3 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 19  1  1  0  0  0
 18 21  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06943

> <SMILES>
[H][C@]1(S)CCN(C1)S(=O)(=O)C1=CC=C(OCC#CC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H17NO3S2/c1-2-3-10-18-12-4-6-14(7-5-12)20(16,17)15-9-8-13(19)11-15/h4-7,13,19H,8-11H2,1H3/t13-/m0/s1

> <INCHI_KEY>
InChIKey=BLIQFUCBRCDFAI-ZDUSSCGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.652411126942155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
311.064984795

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H17NO3S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-1-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}pyrrolidine-3-thiol

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.2612081459999995

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MASS>
311.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.915234800910024

> <JCHEM_PKA_STRONGEST_BASIC>
-4.925764351783261

> <JCHEM_POLAR_SURFACE_AREA>
46.61000000000001

> <JCHEM_REFRACTIVITY>
82.56720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-1-[4-(but-2-yn-1-yloxy)benzenesulfonyl]pyrrolidine-3-thiol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06943

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3S)-1-{[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}PYRROLIDINE-3-THIOL

$$$$


name: 292
definition_checksum: 0f7d498187625e7b8265307d1c2074fe
format: sdf
definition:
292
  Mrv0541 02241213052D          

 22 25  0  0  0  0            999 V2000
   -3.7546    1.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0009    1.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871    1.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7516    0.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446    0.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584   -0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120   -0.9962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1641   -0.3831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439   -1.0732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4294   -0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2851   -1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995   -0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140   -1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285   -0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140    0.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429    0.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429   -1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8574   -0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8574    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4294    0.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  2  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
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06944

> <SMILES>
O=C(CC1=CC2=C(C=CC=C2)C=C1)NC1=CC(=NN1)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17N3O/c22-18(19-17-11-16(20-21-17)14-7-8-14)10-12-5-6-13-3-1-2-4-15(13)9-12/h1-6,9,11,14H,7-8,10H2,(H2,19,20,21,22)

> <INCHI_KEY>
InChIKey=RIGZCVNCFXYBEG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.311973911026286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
291.137162181

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H17N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-(naphthalen-2-yl)acetamide

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.339414152

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MASS>
291.3471

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.608436478871365

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.913259668242105

> <JCHEM_PKA_STRONGEST_BASIC>
2.575564091051898

> <JCHEM_POLAR_SURFACE_AREA>
57.78

> <JCHEM_REFRACTIVITY>
87.02450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-cyclopropyl-2H-pyrazol-3-yl)-2-(naphthalen-2-yl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06944

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(3-CYCLOPROPYL-1H-PYRAZOL-5-YL)-2-(2-NAPHTHYL)ACETAMIDE

$$$$


name: 294
definition_checksum: 4a1c7de01ec16501a931abbb34eaf68e
format: sdf
definition:
294
  Mrv0541 02241213052D          

 30 32  0  0  0  0            999 V2000
    2.0167    1.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164    0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309    0.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309   -0.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164   -0.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981   -0.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981    0.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981   -2.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981   -2.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125   -3.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270   -2.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270   -2.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125   -1.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415   -3.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796    3.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3229    2.7938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982    2.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    3.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414    1.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982    0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054    0.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    1.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164    1.6992    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164    2.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    1.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164   -1.6008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559   -3.6633    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540   -2.5364    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290   -3.9653    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  2 24  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 27  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  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
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06945

> <SMILES>
ONC(=O)C1(CCOCC1)S(=O)(=O)C1=CC=C(OC2=CC=C(C=C2)C(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18F3NO6S/c20-19(21,22)13-1-3-14(4-2-13)29-15-5-7-16(8-6-15)30(26,27)18(17(24)23-25)9-11-28-12-10-18/h1-8,25H,9-12H2,(H,23,24)

> <INCHI_KEY>
InChIKey=FOSWRYKPHVPIDJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.91367801959852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
445.080692618

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H18F3NO6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]benzene}sulfonyl)oxane-4-carboxamide

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.5054498886666656

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MASS>
445.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.616617396644585

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.660623066235578

> <JCHEM_PKA_STRONGEST_BASIC>
-4.123744807603108

> <JCHEM_POLAR_SURFACE_AREA>
101.92999999999999

> <JCHEM_REFRACTIVITY>
100.21379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-hydroxy-4-{4-[4-(trifluoromethyl)phenoxy]benzenesulfonyl}oxane-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06945

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide

$$$$


name: 295
definition_checksum: ad904602ac19368beceb50d61915436d
format: sdf
definition:
295
  Mrv0541 02241213052D          

 16 16  0  0  0  0            999 V2000
    0.8928   -0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -1.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784   -1.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361   -1.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361   -0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784   -0.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784    0.5643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8928    0.9768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361    0.9768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5361    1.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506    2.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784    2.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506    0.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784   -2.7357    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841    0.2724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304    1.2688    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 14  1  0  0  0  0
  3  4  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  7 15  1  6  0  0  0
  9  7  1  0  0  0  0
  9 16  1  1  0  0  0
 10  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 10  2  0  0  0  0
  9 13  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06946

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H9FO4/c10-6-3-1-5(2-4-6)7(11)8(12)9(13)14/h1-4,7-8,11-12H,(H,13,14)/t7-,8-/m0/s1

> <INCHI_KEY>
InChIKey=DWYLYIVEFVSGCP-YUMQZZPRSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.611494017823688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
200.048486981

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9FO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
0.4082026389999999

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MASS>
200.1638

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.01895153855364

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2706774866240247

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5902293706094515

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
44.8827

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06946

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid

$$$$


name: 29U
definition_checksum: 2c8f18a0ee3f97a6618cd13e16ac7f2b
format: sdf
definition:
29U
  Mrv0541 02241213052D          

 26 27  0  0  0  0            999 V2000
    0.6793   -1.2354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119   -0.7504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0119    0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263    0.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026    0.4871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026    1.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4171    1.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315    1.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460    1.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460    2.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605    2.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605    3.7871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2750    2.5496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315    2.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4171    2.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556   -1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006   -2.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244   -2.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770   -1.5325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9055   -2.3394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616   -1.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747   -1.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355   -0.1735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5322   -0.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -0.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  1  1  0  0  0  0
  2 25  1  6  0  0  0
  2  3  1  1  0  0  0
  3  5  1  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16  2  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  1  1  0  0  0  0
 19 24  2  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 26  1  6  0  0  0
 20 21  1  6  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06947

> <SMILES>
[H][C@@](N)(CC)C(=O)N1CCC[C@@]1([H])C(=O)NCC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N5O2/c1-2-13(18)17(24)22-9-3-4-14(22)16(23)21-10-11-5-7-12(8-6-11)15(19)20/h5-8,13-14H,2-4,9-10,18H2,1H3,(H3,19,20)(H,21,23)/t13-,14+/m1/s1

> <INCHI_KEY>
InChIKey=YHAMQFKGUUSJMU-KGLIPLIRSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.514379753001585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
331.200825069

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H25N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2R)-2-aminobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
-0.2583672956666662

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MASS>
331.4127

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.275106375642785

> <JCHEM_PKA_STRONGEST_BASIC>
11.484292650007571

> <JCHEM_POLAR_SURFACE_AREA>
125.30000000000001

> <JCHEM_REFRACTIVITY>
103.01179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2R)-2-aminobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06947

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide

$$$$


name: 2A6
definition_checksum: ba125c3c708bd9da6ffa0a5460b730a0
format: sdf
definition:
2A6
  Mrv0541 02241213062D          

 24 27  0  0  0  0            999 V2000
    0.6470    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0515    0.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819   -1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819   -1.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674   -2.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674   -3.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819   -3.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4964   -3.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4964   -2.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470    3.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615    4.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760    3.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760    3.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470    0.5769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674    0.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674   -0.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819    0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665    0.3219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665    1.6568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674    1.8144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615    1.8144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615    2.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470    3.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 23  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
 17 20  1  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  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06948

> <SMILES>
C(OC1=C2NC=NC2=NC(NC2=CC=CC=C2)=N1)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N5O/c1-3-7-13(8-4-1)11-24-17-15-16(20-12-19-15)22-18(23-17)21-14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H2,19,20,21,22,23)

> <INCHI_KEY>
InChIKey=XWWRLKIBRPJQJX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.96919452198271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
323.174610319

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H21N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(cyclohexylmethoxy)-N-phenyl-7H-purin-2-amine

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.330779523333334

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MASS>
323.3922

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561015690515237

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.879105504218956

> <JCHEM_PKA_STRONGEST_BASIC>
2.004216386981729

> <JCHEM_POLAR_SURFACE_AREA>
75.72

> <JCHEM_REFRACTIVITY>
94.15950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(cyclohexylmethoxy)-N-phenyl-7H-purin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06948

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE

$$$$


name: 2BC
definition_checksum: b32cead608d8fb933a84169ab9e46bc6
format: sdf
definition:
2BC
  Mrv0541 02241213062D          

 25 27  0  0  0  0            999 V2000
    0.5115    0.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260   -0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405    0.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549   -0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549   -0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405   -1.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260   -0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115   -1.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174    0.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174    1.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319   -0.0480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464    0.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608   -0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753    0.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898   -0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2043    0.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9187   -0.0480    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2043    1.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9187    1.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898    1.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898    2.4270    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753    1.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608    1.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06949

> <SMILES>
OC1=C(Br)C=C(\C=N\NC(=O)C2=CC=C3C=CC=CC3=C2)C(O)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C18H12Br2N2O3/c19-14-8-13(16(23)15(20)17(14)24)9-21-22-18(25)12-6-5-10-3-1-2-4-11(10)7-12/h1-9,23-24H,(H,22,25)/b21-9+

> <INCHI_KEY>
InChIKey=LVLHTGJPIBVDTM-ZVBGSRNCSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.33100995614934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
461.921467554

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H12Br2N2O3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.32

> <JCHEM_LOGP>
4.8829861076666665

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MASS>
464.107

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.941798268469995

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.441550431703535

> <JCHEM_PKA_STRONGEST_BASIC>
0.33119988850141846

> <JCHEM_POLAR_SURFACE_AREA>
81.92

> <JCHEM_REFRACTIVITY>
103.89309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06949

> <DRUG_GROUPS>
experimental

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

$$$$


name: 2BE
definition_checksum: f1def37913229c838963f5792128d197
format: sdf
definition:
2BE
  Mrv0541 02241213062D          

 22 23  0  0  0  0            999 V2000
    1.8111    0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -1.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401   -1.4626    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8111   -1.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -1.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822    0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822    1.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -0.2251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468    0.1874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612   -0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757    0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902   -0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046    0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191   -0.2251    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046    1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191    1.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902    1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902    2.2499    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757    1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612    1.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06950

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H9Br2ClN2O3/c15-10-5-8(12(20)11(16)13(10)21)6-18-19-14(22)7-1-3-9(17)4-2-7/h1-6,20-21H,(H,19,22)/b18-6+

> <INCHI_KEY>
InChIKey=ZDMUFSJTENTNDA-NGYBGAFCSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.73596770356233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
445.866845165

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H9Br2ClN2O3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
4.497554027333334

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MASS>
448.494

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.941080387246498

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.441526450439992

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2594474805252954

> <JCHEM_POLAR_SURFACE_AREA>
81.92

> <JCHEM_REFRACTIVITY>
92.2477

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06950

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide

$$$$


name: 2BL
definition_checksum: e7c94c394c2dd07231b7a893df30d7e0
format: sdf
definition:
2BL
  Mrv0541 02241213062D          

 23 23  0  0  0  0            999 V2000
    1.6136   -1.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136   -0.7959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8991   -0.3834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8991    0.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281   -0.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425   -0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443    0.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9588   -0.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443    0.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6732    0.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9588    1.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6732    0.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877    1.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846    0.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136    0.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1173    0.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423   -1.0978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298   -0.3834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846   -0.7959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079   -1.0878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048   -0.0914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281   -2.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991   -2.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  2  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  6  0  0  0
  2 20  1  6  0  0  0
  3  4  1  0  0  0  0
  3 19  1  1  0  0  0
  3 21  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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 18  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
 12 13  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06951

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H17NO6S/c1-3-10(12(15)16)11(13(17)18)14-21(19,20)9-6-4-8(2)5-7-9/h4-7,10-11,14H,3H2,1-2H3,(H,15,16)(H,17,18)/t10-,11+/m1/s1

> <INCHI_KEY>
InChIKey=KPHLTCNXHCHMOW-MNOVXSKESA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
29.733945886131213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
315.077657971

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H17NO6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-2-ethyl-3-[(4-methylbenzene)sulfonamido]butanedioic acid

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
1.7088646246666663

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MASS>
315.342

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.823285568632151

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1509966449397537

> <JCHEM_POLAR_SURFACE_AREA>
120.77

> <JCHEM_REFRACTIVITY>
73.94319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-2-ethyl-3-(4-methylbenzenesulfonamido)butanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06951

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R)-3-ethyl-N-[(4-methylphenyl)sulfonyl]-L-aspartic acid

$$$$


name: 2C2
definition_checksum: 67c4a84b101d4984e9244b3bac04c483
format: sdf
definition:
2C2
  Mrv0541 02241213062D          

 14 15  0  0  0  0            999 V2000
    0.6443    1.5196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6984    1.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962    0.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4163   -0.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1107    0.5249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251    0.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251   -0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1107   -1.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962   -0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396    0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541    0.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541   -0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396   -1.1251    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
  4  2  1  1  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  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
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06952

> <SMILES>
OC(=O)[C@@]1(O)OC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O4/c11-9(12)10(13)6-5-7-3-1-2-4-8(7)14-10/h1-6,13H,(H,11,12)/t10-/m0/s1

> <INCHI_KEY>
InChIKey=LGYIZQLNYONEFJ-JTQLQIEISA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.0541223046801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
192.042258744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H8O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-hydroxy-2H-chromene-2-carboxylic acid

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
1.8291622969999999

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MASS>
192.1681

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.647716548758744

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8473982911722917

> <JCHEM_PKA_STRONGEST_BASIC>
-5.070198284133221

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
48.766700000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxychromene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06952

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-HYDROXY-2H-CHROMENE-2-CARBOXYLIC ACID

$$$$


name: 2C5
definition_checksum: edf4c15d1bbde7570c940b850e268f24
format: sdf
definition:
2C5
  Mrv0541 02241213062D          

 34 37  0  0  0  0            999 V2000
   -0.2903    0.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302    0.1666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8658   -0.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6863   -0.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218   -1.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5369   -2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164   -2.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3808   -1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -1.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450   -1.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300   -2.4170    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8724   -2.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080   -3.6018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396   -1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957   -0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752   -0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6258    1.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    1.6186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8401    0.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0151    0.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602    1.6186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244    1.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819    1.8464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463    1.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312    0.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873    1.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023    1.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9077    1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7282    1.4376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379    2.6863    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1870   -0.3059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  2 34  1  6  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  3  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06953

> <SMILES>
[H][C@](OCC1=NC(Cl)=C(C=C1C1=CC(Cl)=CC=C1)C#N)(C1=CN=CN1C)C1=CC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C25H17Cl2N5O/c1-32-15-30-13-23(32)24(17-7-5-16(11-28)6-8-17)33-14-22-21(10-19(12-29)25(27)31-22)18-3-2-4-20(26)9-18/h2-10,13,15,24H,14H2,1H3/t24-/m1/s1

> <INCHI_KEY>
InChIKey=JVWHVGIRXILXMU-XMMPIXPASA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.57761437881508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
473.081015605

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H17Cl2N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-5-(3-chlorophenyl)-6-{[(R)-(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}pyridine-3-carbonitrile

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
5.034426755

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MASS>
474.341

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.263778582287706

> <JCHEM_POLAR_SURFACE_AREA>
87.52

> <JCHEM_REFRACTIVITY>
128.8207

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-5-(3-chlorophenyl)-6-{[(R)-(4-cyanophenyl)(3-methylimidazol-4-yl)methoxy]methyl}pyridine-3-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06953

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-CHLORO-5-(3-CHLORO-PHENYL)-6-[(4-CYANO-PHENYL)-(3-METHYL-3H-IMIDAZOL-4-YL)- METHOXYMETHYL]-NICOTINONITRILE

$$$$


name: 2C7
definition_checksum: 69631be70f873ee0988f81102e13a14e
format: sdf
definition:
2C7
  Mrv0541 02241213062D          

 24 26  0  0  0  0            999 V2000
   -1.6469   -1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901   -1.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580   -2.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725   -1.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4955   -1.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9343   -0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116   -0.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991    0.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741    0.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892   -0.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892    0.9191    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1037    1.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536    1.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954    0.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099    1.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954   -0.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099   -0.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244   -0.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    0.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5388    1.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5388    1.9016    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5388    2.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638    1.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.9016    0.0000 N   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  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06954

> <SMILES>
NS(=O)(=O)OC1=CC=C2C=C(CC3CCCCCC3)S(=O)(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO5S2/c17-24(20,21)22-14-8-7-13-10-15(23(18,19)16(13)11-14)9-12-5-3-1-2-4-6-12/h7-8,10-12H,1-6,9H2,(H2,17,20,21)

> <INCHI_KEY>
InChIKey=BIASYWBGUYOWJR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.23823063074411

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
371.086114167

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H21NO5S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(cycloheptylmethyl)-1,1-dioxo-1$l^{6}-benzothiophen-6-yl sulfamate

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.691933238

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MASS>
371.472

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.525780966955324

> <JCHEM_PKA_STRONGEST_BASIC>
-6.008551336357764

> <JCHEM_POLAR_SURFACE_AREA>
103.53

> <JCHEM_REFRACTIVITY>
92.81789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(cycloheptylmethyl)-1,1-dioxo-1$l^{6}-benzothiophen-6-yl sulfamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06954

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(cycloheptylmethyl)-1,1-dioxido-1-benzothiophen-6-yl sulfamate

$$$$


name: 2CC
definition_checksum: 4fb162ad8f85e82052f521ba527740aa
format: sdf
definition:
2CC
  Mrv0541 02241213062D          

 31 35  0  0  0  0            999 V2000
   -2.9963    1.8308    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117    1.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986    2.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140    1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424    1.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555    0.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0402    0.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251    0.1014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0402   -0.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -0.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881   -0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092   -1.7703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693   -2.9264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965   -1.8759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6814   -1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064   -1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189   -0.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189   -1.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965   -0.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515    0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335    0.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515    1.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361    1.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361    0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506    0.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6650    0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6650    1.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506    1.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506    2.5610    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  2  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 13  2  0  0  0  0
 16 12  1  0  0  0  0
 17 16  1  0  0  0  0
 17 21  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 11  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 25  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06955

> <SMILES>
OC(=O)C1=C(C2=CNC3=C(Cl)C=CC=C23)C(=C(N1)C(O)=O)C1=CNC2=C(Cl)C=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H13Cl2N3O4/c23-13-5-1-3-9-11(7-25-17(9)13)15-16(20(22(30)31)27-19(15)21(28)29)12-8-26-18-10(12)4-2-6-14(18)24/h1-8,25-27H,(H,28,29)(H,30,31)

> <INCHI_KEY>
InChIKey=OAMCCJASDLMTOO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.12273803687681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
453.028311333

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H13Cl2N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
4.908362054666666

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MASS>
454.262

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.90205191256352

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.209386901221793

> <JCHEM_POLAR_SURFACE_AREA>
121.97

> <JCHEM_REFRACTIVITY>
117.13919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06955

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid

$$$$


name: 2D7
definition_checksum: 3a20944fab3a6823386c9cbe741b729a
format: sdf
definition:
2D7
  Mrv0541 02241213062D          

 26 28  0  0  0  0            999 V2000
   -0.7019    3.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    3.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270    3.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270    1.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270    0.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019    1.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019    0.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    0.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -0.2561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -0.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4164   -0.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -1.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -1.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144   -2.7631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894   -2.7631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345   -1.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502   -1.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217   -0.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778    0.1453    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3194   -1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1040   -0.9588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   -2.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633   -2.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917   -3.0826    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  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06956

> <SMILES>
CC(=O)C1=CC=C(NC(=O)C2=C(NN=C2)C2=CC(Cl)=C(O)C=C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14ClN3O4/c1-9(23)10-2-4-11(5-3-10)21-18(26)13-8-20-22-17(13)12-6-14(19)16(25)7-15(12)24/h2-8,24-25H,1H3,(H,20,22)(H,21,26)

> <INCHI_KEY>
InChIKey=BTTFXKUTBNGQTP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.851922327939754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
371.067283658

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H14ClN3O4

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
2.4911026509999994

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MASS>
371.774

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.426976879814355

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.527710180176698

> <JCHEM_PKA_STRONGEST_BASIC>
1.0136516381116765

> <JCHEM_POLAR_SURFACE_AREA>
115.31

> <JCHEM_REFRACTIVITY>
99.46199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06956

> <DRUG_GROUPS>
experimental

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

$$$$


name: 2D9
definition_checksum: 59d19cbc8e89a8e53eb97d09fe7ac00f
format: sdf
definition:
2D9
  Mrv0541 02241213062D          

 31 34  0  0  0  0            999 V2000
   -3.2917    3.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772    3.0435    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897    2.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1647    3.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627    2.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483    3.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338    2.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627    1.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483    1.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338    1.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807    1.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807    0.5685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952    0.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952   -0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338    0.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338   -0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807   -1.0815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807   -1.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868   -2.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318   -3.1760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932   -3.1760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481   -2.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327   -2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043   -1.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6889   -1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -0.2676    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   -1.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866   -1.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305   -2.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458   -2.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743   -3.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  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
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  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 30  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06957

> <SMILES>
CS(=O)(=O)C1=CC=C(CN2CCN(CC2)C2=C(NN=C2)C2=CC(Cl)=C(O)C=C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23ClN4O4S/c1-31(29,30)15-4-2-14(3-5-15)13-25-6-8-26(9-7-25)18-12-23-24-21(18)16-10-17(22)20(28)11-19(16)27/h2-5,10-12,27-28H,6-9,13H2,1H3,(H,23,24)

> <INCHI_KEY>
InChIKey=BDFJIEMVNDLSTB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
46.819356270989864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
462.112853641

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H23ClN4O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-6-(4-{4-[(4-methanesulfonylphenyl)methyl]piperazin-1-yl}-1H-pyrazol-5-yl)benzene-1,3-diol

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.361515424

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MASS>
462.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.415641837980811

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.006898116320707

> <JCHEM_PKA_STRONGEST_BASIC>
5.385375741817118

> <JCHEM_POLAR_SURFACE_AREA>
109.76000000000002

> <JCHEM_REFRACTIVITY>
122.62059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chloro-6-(4-{4-[(4-methanesulfonylphenyl)methyl]piperazin-1-yl}-2H-pyrazol-3-yl)benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06957

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-CHLORO-6-(4-{4-[4-(METHYLSULFONYL)BENZYL]PIPERAZIN-1-YL}-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL

$$$$


name: 2E1
definition_checksum: 02d08e8d8fcd1784e3c448c15d25aaf7
format: sdf
definition:
2E1
  Mrv0541 02241213062D          

 25 27  0  0  0  0            999 V2000
    0.9888    1.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888    0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402    0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402    1.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743    0.1038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743   -0.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932   -1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778   -0.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743    1.7538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909   -1.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493   -0.1443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7470   -0.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1382   -1.9908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868   -1.9908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417   -1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7263   -0.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979   -0.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540    0.9177    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2956   -0.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0802   -0.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1241   -1.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -1.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679   -2.3102    0.0000 O   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  5  1  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  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  2  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06958

> <SMILES>
CCNC(=O)C1=NNC(=C1N1CCNCC1)C1=CC(Cl)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H20ClN5O3/c1-2-19-16(25)14-15(22-5-3-18-4-6-22)13(20-21-14)9-7-10(17)12(24)8-11(9)23/h7-8,18,23-24H,2-6H2,1H3,(H,19,25)(H,20,21)

> <INCHI_KEY>
InChIKey=SORAKBHHTGVZCS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.124129892219045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
365.125467238

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H20ClN5O3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
0.26906007579338104

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MASS>
365.815

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.481854113454974

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9106482300066645

> <JCHEM_PKA_STRONGEST_BASIC>
8.720882409286933

> <JCHEM_POLAR_SURFACE_AREA>
113.51000000000002

> <JCHEM_REFRACTIVITY>
97.06139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.04e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06958

> <DRUG_GROUPS>
experimental

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

$$$$


name: 2EA
definition_checksum: 8d3d5e5f3d1f0b1a273e7b317f022123
format: sdf
definition:
2EA
  Mrv0541 02241213062D          

 32 36  0  0  0  0            999 V2000
   -1.2437    2.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4367    2.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153    2.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1396    3.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466    3.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4986    3.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743    3.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    4.0129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124    4.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -3.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850   -3.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706   -3.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706   -2.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850   -2.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -2.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859   -3.6974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990   -3.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859   -2.3626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8998    0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547    1.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027    1.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7957    1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5408    0.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0928    0.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8379   -0.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760   -1.4064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0310   -1.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280   -2.0195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988   -1.9497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853   -0.9725    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
  1 23  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
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 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 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 29  1  6  0  0  0
 19 31  1  1  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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 28 32  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06959

> <SMILES>
[H][C@@](N)(COC1=CN=CC(=C1)C1=CC2=C(C=C1)C=NC=C2)C[C@@]1([H])C=NC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C25H22N4O/c26-22(10-21-14-29-25-4-2-1-3-24(21)25)16-30-23-11-20(13-28-15-23)17-5-6-19-12-27-8-7-18(19)9-17/h1-9,11-15,21-22H,10,16,26H2/t21-,22-/m0/s1

> <INCHI_KEY>
InChIKey=BUCZDJYEOAQTHL-VXKWHMMOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.08157815387944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
394.179361346

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H22N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{5-[(2S)-2-amino-3-[(3R)-3H-indol-3-yl]propoxy]pyridin-3-yl}isoquinoline

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
2.9900590766666664

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MASS>
394.4684

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.736662126728671

> <JCHEM_PKA_STRONGEST_BASIC>
9.5295691788611

> <JCHEM_POLAR_SURFACE_AREA>
73.39

> <JCHEM_REFRACTIVITY>
119.38449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{5-[(2S)-2-amino-3-[(3R)-3H-indol-3-yl]propoxy]pyridin-3-yl}isoquinoline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06959

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S)-2-(1H-INDOL-3-YL)-1-{[(5-ISOQUINOLIN-6-YLPYRIDIN-3-YL)OXY]METHYL}ETHYLAMINE

$$$$


name: 2ED
definition_checksum: 3a3826fbbf51d4ca5d5a5bf9e6a2ddb6
format: sdf
definition:
2ED
  Mrv0541 02241213062D          

 26 25  0  0  0  0            999 V2000
   -7.3828   -0.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5247    1.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5247   -1.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2393    0.0601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5247   -0.3524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8103    0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0957   -0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812    0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667   -0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6683    0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6683    0.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9538   -0.3524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2393    0.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0396   -0.4886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9002   -0.7998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9522    0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2376   -0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769    0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914   -0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059    0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205   -0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349    0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0495   -0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641    0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4786   -0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1931    0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  1  0  0  0  0
  5  3  1  1  0  0  0
  4  5  1  0  0  0  0
  4 12  1  6  0  0  0
  4 13  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 15  1  6  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 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06960

> <SMILES>
[H][C@@](O)(\C=C\CCCCCCCCCCCCC)[C@@]([H])(CO)NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h15-16,19-20,22,24H,3-14,17H2,1-2H3,(H,21,23)/b16-15+/t19-,20-/m1/s1

> <INCHI_KEY>
InChIKey=BLTCBVOJNNKFKC-KTEGJIGUSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.3206232917967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
341.292994119

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H39NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2R,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]acetamide

> <ALOGPS_LOGP>
5.27

> <JCHEM_LOGP>
4.385426651666667

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MASS>
341.5286

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.222851165555284

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.590839716287473

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6760602529543259

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
101.33579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06960

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(1R,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en-1-yl]acetamide

$$$$


name: 2EQ
definition_checksum: 21e21595727a163dc350cdd39301d6f5
format: sdf
definition:
2EQ
  Mrv0541 02241213062D          

 32 35  0  0  0  0            999 V2000
   16.8008    6.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0863    6.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0863    7.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8008    7.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5153    7.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5153    6.4466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2298    6.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2298    5.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9442    4.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9442    3.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5153    4.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5153    3.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2298    3.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2298    2.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5623    2.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7777    2.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6062    3.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1646    1.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    2.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7669    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8173    1.4645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6423    1.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8972    2.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6818    2.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8533    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6380    3.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8095    4.3730    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   21.2511    3.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0357    3.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0795    2.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2949    1.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1234    1.1451    0.0000 O   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
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 31  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06961

> <SMILES>
CCNC(=O)C1=NOC(=C1C1=CC=C(CN2CCOCC2)C=C1)C1=C(O)C=C(O)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24ClN3O5/c1-2-25-23(30)21-20(22(32-26-21)16-11-17(24)19(29)12-18(16)28)15-5-3-14(4-6-15)13-27-7-9-31-10-8-27/h3-6,11-12,28-29H,2,7-10,13H2,1H3,(H,25,30)

> <INCHI_KEY>
InChIKey=APGOABVITLQCKW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
47.191191930212064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
457.1404486

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H24ClN3O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
2.4982004384785195

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MASS>
457.907

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.553396629389619

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.442218153599706

> <JCHEM_PKA_STRONGEST_BASIC>
6.857522755558467

> <JCHEM_POLAR_SURFACE_AREA>
108.06

> <JCHEM_REFRACTIVITY>
122.38539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06961

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide

$$$$


name: 2FF
definition_checksum: 8de305e25c4fcf7d467f60d1fe3d07fe
format: sdf
definition:
2FF
  Mrv0541 02241213062D          

 31 35  0  0  0  0            999 V2000
    2.3160    1.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0287    0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547   -0.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555    0.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294    1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -1.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138   -0.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960    0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318    0.8859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660    0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595    0.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797    0.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4931   -0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985    1.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597   -0.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262   -1.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928   -2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360   -2.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026   -3.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3260   -3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7828   -3.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4162   -2.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942    2.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167    1.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8906    2.6263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  1  2  0  0  0  0
  3  4  2  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7  3  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 14  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 29  2  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 21  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 20 16  2  0  0  0  0
 21 22  3  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
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 23  2  0  0  0  0
 28 27  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06962

> <SMILES>
NCC1=CC=C2OCC3(CCN(CC3)C(=O)C3=CC=C(O3)C#CC3=CC=CC=C3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H24N2O3/c27-17-20-7-10-23-22(16-20)26(18-30-23)12-14-28(15-13-26)25(29)24-11-9-21(31-24)8-6-19-4-2-1-3-5-19/h1-5,7,9-11,16H,12-15,17-18,27H2

> <INCHI_KEY>
InChIKey=YKTUSHSSKIWDRY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
45.88665721863289

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
412.178692644

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H24N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1'-{[5-(2-phenylethynyl)furan-2-yl]carbonyl}-2H-spiro[1-benzofuran-3,4'-piperidine]-5-ylmethanamine

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.149694769

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MASS>
412.4804

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.468494248032464

> <JCHEM_POLAR_SURFACE_AREA>
68.7

> <JCHEM_REFRACTIVITY>
114.74550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1'-{[5-(2-phenylethynyl)furan-2-yl]carbonyl}-2H-spiro[1-benzofuran-3,4'-piperidine]-5-ylmethanamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06962

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5-(aminomethyl)-2H-spiro[benzofuran-3,4'-piperidine]-1'-yl)(5-(phenylethynyl)furan-2-yl)methanone

$$$$


name: 2FR
definition_checksum: 399c1f10c30c3472d0daf3988fc73685
format: sdf
definition:
2FR
  Mrv0541 02241213062D          

 31 34  0  0  0  0            999 V2000
    3.3000   -0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7290   -0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7290    0.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    1.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    0.9233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4976   -2.9847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738   -1.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189   -0.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2427   -2.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218   -1.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119   -0.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7599   -0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148   -1.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119    2.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570    2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    1.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421    2.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421    0.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7947   -1.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4357   -2.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808   -1.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570    0.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419    1.3358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    1.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    0.5108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606    0.8219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  2  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  2  0  0  0  0
  3  4  2  0  0  0  0
  4 29  1  0  0  0  0
  6  5  1  1  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 31  1  6  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
 10 22  2  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  2  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 19 27  2  0  0  0  0
 20 21  2  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06963

> <SMILES>
[H][C@@](C)(NC1=CC2=C(C=N1)C(C)=NN2C1=CC=CC(CCC(N)=O)=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25N5O/c1-16(19-8-4-3-5-9-19)27-24-14-22-21(15-26-24)17(2)28-29(22)20-10-6-7-18(13-20)11-12-23(25)30/h3-10,13-16H,11-12H2,1-2H3,(H2,25,30)(H,26,27)/t16-/m0/s1

> <INCHI_KEY>
InChIKey=ZFGCLYUGFRNYFE-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.196333646512585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
399.205910447

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H25N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
3.475298084666668

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MASS>
399.4882

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.659169635265226

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.995060932824838

> <JCHEM_PKA_STRONGEST_BASIC>
8.168131629262339

> <JCHEM_POLAR_SURFACE_AREA>
85.83000000000001

> <JCHEM_REFRACTIVITY>
120.4515

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06963

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide

$$$$


name: 2GG
definition_checksum: e7b99813c4996a38960b872435fd56e4
format: sdf
definition:
2GG
  Mrv0541 02241213062D          

 27 29  0  0  0  0            999 V2000
    0.4473    2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618    2.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618    1.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762    0.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762    0.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473    0.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473    0.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -0.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4943   -1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903   -1.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618   -0.5048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9034   -1.8638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880   -1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011   -2.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -2.3513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292   -1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138   -1.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854   -0.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700   -0.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7415    0.5571    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1831   -0.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677   -0.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0116   -1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269   -1.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0554   -2.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743   -2.3513    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
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  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 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  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
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06964

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H17ClN2O5/c1-3-21-19(25)17-16(10-4-6-11(26-2)7-5-10)18(27-22-17)12-8-13(20)15(24)9-14(12)23/h4-9,23-24H,3H2,1-2H3,(H,21,25)

> <INCHI_KEY>
InChIKey=JXPCDMPJCKNLBY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.752778288334525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
388.082599371

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H17ClN2O5

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.2084604709999995

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MASS>
388.802

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.53816348129619

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.168709002038456

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6675477505827945

> <JCHEM_POLAR_SURFACE_AREA>
104.82000000000001

> <JCHEM_REFRACTIVITY>
101.23139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.95e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06964

> <DRUG_GROUPS>
experimental

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

$$$$


name: 2HR
definition_checksum: 3bfa6e484fe206150cb2023302b61e2a
format: sdf
definition:
2HR
  Mrv0541 02241213062D          

 21 21  0  0  0  0            999 V2000
   -2.8155    0.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010    1.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3865    0.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720    1.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424    0.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569    1.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    0.8712    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.0589    0.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    0.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    0.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148    0.4587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6148   -0.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3293    0.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0437    0.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7582    0.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727    0.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727   -0.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7582   -0.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0437   -0.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8839    1.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091    0.1668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  6  0  0  0
  7 20  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 11 21  1  6  0  0  0
 13 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06965

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H27O3P/c1-3-4-5-9-12-20(17,18)19-14-15(2)13-16-10-7-6-8-11-16/h6-8,10-11,15H,3-5,9,12-14H2,1-2H3,(H,17,18)/t15-/m1/s1

> <INCHI_KEY>
InChIKey=MMTDYBZZRYOMFD-OAHLLOKOSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.693712729406215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
298.169781242

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H27O3P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexyl[(2R)-2-methyl-3-phenylpropoxy]phosphinic acid

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
4.271774957333334

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
298.3575

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.95662822203492

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
83.29990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexyl(2R)-2-methyl-3-phenylpropoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06965

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
HEXYLPHOSPHONIC ACID (R)-2-METHYL-3-PHENYLPROPYL ESTER

$$$$


name: 2HS
definition_checksum: d843b21608687f71e2e84b228ac47bbe
format: sdf
definition:
2HS
  Mrv0541 02241213062D          

 21 21  0  0  0  0            999 V2000
   -3.9779    0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634    0.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5489    0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344    0.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200    0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055    0.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090    0.1525    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1035   -0.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234   -0.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379    0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524   -0.2600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4524   -1.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669    0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958    0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3103   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3103   -1.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958   -1.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813   -1.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215    0.8669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9467   -0.5520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  6  0  0  0
  7 20  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 21  1  1  0  0  0
 13 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06966

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H27O3P/c1-3-4-5-9-12-20(17,18)19-14-15(2)13-16-10-7-6-8-11-16/h6-8,10-11,15H,3-5,9,12-14H2,1-2H3,(H,17,18)/t15-/m0/s1

> <INCHI_KEY>
InChIKey=MMTDYBZZRYOMFD-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.6388572789473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
298.169781242

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H27O3P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexyl[(2S)-2-methyl-3-phenylpropoxy]phosphinic acid

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
4.271774957333334

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
298.3575

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.95662822203492

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
83.29990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexyl(2S)-2-methyl-3-phenylpropoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06966

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
HEXYLPHOSPHONIC ACID (S)-2-METHYL-3-PHENYLPROPYL ESTER

$$$$


name: 2IG
definition_checksum: 47bf4b5d39d18622f1ff8adb37dbe845
format: sdf
definition:
2IG
  Mrv0541 02241213062D          

 28 31  0  0  0  0            999 V2000
    1.6167    0.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    0.3284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208   -1.0693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138   -1.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618   -0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647    0.7700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827   -0.1131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589   -2.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519   -2.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2999   -1.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071   -1.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0591   -1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042   -0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4716    0.1273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4716    0.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572    1.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572    2.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427    2.6023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427    3.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460   -0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4362   -1.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2431   -1.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4981   -0.7992    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  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 16  1  0  0  0  0
  9 10  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 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 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>
DB06967

> <SMILES>
CCC1=NC(N)=NC(N)=C1C1=CC2=C(C=C1)C1=CC=CC=C1N2CCCOC

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N5O/c1-3-17-20(21(23)26-22(24)25-17)14-9-10-16-15-7-4-5-8-18(15)27(19(16)13-14)11-6-12-28-2/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H4,23,24,25,26)

> <INCHI_KEY>
InChIKey=MLSVRCGEBXIIQO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.18133494253044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
375.205910447

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H25N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-ethyl-5-[9-(3-methoxypropyl)-9H-carbazol-2-yl]pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.498558647666668

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MASS>
375.4668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.179076775137844

> <JCHEM_PKA_STRONGEST_BASIC>
7.763834245257576

> <JCHEM_POLAR_SURFACE_AREA>
91.98

> <JCHEM_REFRACTIVITY>
114.95700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-ethyl-5-[9-(3-methoxypropyl)carbazol-2-yl]pyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06967

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL]PYRIMIDINE-2,4-DIAMINE

$$$$


name: 2IH
definition_checksum: 276dd48884833bb56b0f4db38ad5d671
format: sdf
definition:
2IH
  Mrv0541 02241213062D          

 16 17  0  0  0  0            999 V2000
   -2.6091   -1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4161   -1.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286   -0.4869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766    0.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229   -0.2094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939   -0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350   -0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640   -0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784    0.2031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321   -0.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    0.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716    1.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06968

> <SMILES>
C(CCCN1C=CN=C1)CCN1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N4/c1(3-7-15-9-5-13-11-15)2-4-8-16-10-6-14-12-16/h5-6,9-12H,1-4,7-8H2

> <INCHI_KEY>
InChIKey=CHRPUSCNMSNSKL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.141633320954483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
218.153146596

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H18N4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[6-(1H-imidazol-1-yl)hexyl]-1H-imidazole

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.4518385139999996

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MASS>
218.2981

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.090557023241544

> <JCHEM_POLAR_SURFACE_AREA>
35.64

> <JCHEM_REFRACTIVITY>
64.56200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[6-(imidazol-1-yl)hexyl]imidazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06968

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,1'-HEXANE-1,6-DIYLBIS(1H-IMIDAZOLE)

$$$$


name: 2KL
definition_checksum: 44fcdc8360e129b9c0c7573558e394ef
format: sdf
definition:
2KL
  Mrv0541 02241213062D          

 31 34  0  0  0  0            999 V2000
   -3.9507    0.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5382    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9507    1.4867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7757    1.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1882    2.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283    1.4397    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283    0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436    1.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292    1.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    1.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    1.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    0.3597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292   -0.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147   -1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436   -1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581   -0.8778    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436   -2.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292   -2.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292   -3.3528    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147   -2.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142   -2.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -2.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432   -2.1153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294   -1.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969   -2.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489   -1.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364   -1.1233    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  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  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 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 23  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  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>
DB06969

> <SMILES>
CCNC(=O)C1=CC2=C(N=C(N)N=C2S1)C1=C(Cl)C=C(Cl)C(OCCN2CCCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23Cl2N5O2S/c1-2-25-19(29)17-10-13-18(26-21(24)27-20(13)31-17)12-9-16(15(23)11-14(12)22)30-8-7-28-5-3-4-6-28/h9-11H,2-8H2,1H3,(H,25,29)(H2,24,26,27)

> <INCHI_KEY>
InChIKey=WJUNQSYQHHIVFX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
49.78468140014241

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
479.094951109

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H23Cl2N5O2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-{2,4-dichloro-5-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
4.214581873666667

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MASS>
480.411

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.1903657974874

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.899551671595543

> <JCHEM_PKA_STRONGEST_BASIC>
8.031250240691271

> <JCHEM_POLAR_SURFACE_AREA>
93.37

> <JCHEM_REFRACTIVITY>
125.56629999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-{2,4-dichloro-5-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06969

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide

$$$$


name: 2LG
definition_checksum: 6281e3d67046798f233a3748cc5add1d
format: sdf
definition:
2LG
  Mrv0541 02241213062D          

 28 30  0  0  0  0            999 V2000
   -3.8714   -1.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8714   -0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172   -0.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -2.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2453   -0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328    1.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453    2.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0867   -1.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0867   -0.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021   -1.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021   -0.2890    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3563   -0.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922   -0.9565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -3.1932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797   -0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922    0.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578   -0.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -0.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2453   -1.6709    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    1.1869    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078    1.9014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    1.5994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    0.7744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    2.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703    2.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  2  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  3  0  0  0  0
  5  6  2  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 23  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  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
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06970

> <SMILES>
CCN(CC)S(=O)(=O)C1=CC=C(Cl)C(=C1)C(=O)NC1=C(C#N)C2=C(CCC2)S1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20ClN3O3S2/c1-3-23(4-2)28(25,26)12-8-9-16(20)14(10-12)18(24)22-19-15(11-21)13-6-5-7-17(13)27-19/h8-10H,3-7H2,1-2H3,(H,22,24)

> <INCHI_KEY>
InChIKey=MZCDQILVXXIMEV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.26644855798054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
437.063460608

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H20ClN3O3S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-{3-cyano-4H,5H,6H-cyclopenta[b]thiophen-2-yl}-5-(diethylsulfamoyl)benzamide

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
4.378833182333334

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MASS>
437.963

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.710024000486755

> <JCHEM_PKA_STRONGEST_BASIC>
-4.837978573327416

> <JCHEM_POLAR_SURFACE_AREA>
90.27000000000001

> <JCHEM_REFRACTIVITY>
112.65139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-N-{3-cyano-4H,5H,6H-cyclopenta[b]thiophen-2-yl}-5-(diethylsulfamoyl)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06970

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-CHLORO-N-(3-CYANO-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHEN-2-YL)-5-DIETHYLSULFAMOYL-BENZAMIDE

$$$$


name: 2NI
definition_checksum: fb2c6aa07f3c6e8139f8cd439dab4559
format: sdf
definition:
2NI
  Mrv0541 02241213062D          

 23 24  0  0  0  0            999 V2000
   -1.4329    0.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184    0.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    0.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039   -0.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184   -0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329   -0.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473   -0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473   -1.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618   -1.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5763   -1.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5763   -0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618   -0.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907   -1.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0052   -2.3577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106    0.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250    0.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395    0.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540    0.5298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540   -0.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5684    0.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5684    1.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    0.5298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9974    0.9423    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
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  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 13  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  3  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06971

> <SMILES>
CN(CCOC1=CC=C(C=C1)C1=CC=C(C=C1)C#N)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N3O3/c1-20(17(21)19-22)10-11-23-16-8-6-15(7-9-16)14-4-2-13(12-18)3-5-14/h2-9,22H,10-11H2,1H3,(H,19,21)

> <INCHI_KEY>
InChIKey=GVMUNGGWXRKCEU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.49415806161032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
311.126991425

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H17N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[4-(4-cyanophenyl)phenoxy]ethyl}-3-hydroxy-1-methylurea

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.2277076996666665

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MASS>
311.3352

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.76166444807464

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.062013498401148

> <JCHEM_PKA_STRONGEST_BASIC>
-4.847426086280248

> <JCHEM_POLAR_SURFACE_AREA>
85.59

> <JCHEM_REFRACTIVITY>
86.1106

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2-[4-(4-cyanophenyl)phenoxy]ethyl}-3-hydroxy-1-methylurea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06971

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{2-[(4'-CYANO-1,1'-BIPHENYL-4-YL)OXY]ETHYL}-N'-HYDROXY-N-METHYLUREA

$$$$


name: 2O7
definition_checksum: 3b3dac54b861fdf6b750cebb2e0dd7d1
format: sdf
definition:
2O7
  Mrv0541 02241213062D          

 28 31  0  0  0  0            999 V2000
    0.2620    2.7485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5227    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227    2.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0466    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    3.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0466    2.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    2.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065    3.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    3.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015    4.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525    1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670    1.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815    1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2620    3.5735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076    3.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565    0.9243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565    3.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    2.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    3.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065    4.5899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0065    1.7321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2620    1.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815    0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670    0.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525    0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959    0.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3104   -0.1390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  1  0  0  0  0
  4 11  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  1  0  0  0  0
  9  8  2  0  0  0  0
 10 18  1  0  0  0  0
 12 23  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15  2  1  0  0  0  0
 17  7  3  0  0  0  0
 18  5  1  0  0  0  0
 18 19  2  0  0  0  0
 20 10  2  0  0  0  0
 20  9  1  0  0  0  0
 21 20  1  0  0  0  0
  1 23  1  6  0  0  0
 24 14  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 12  1  0  0  0  0
 27 24  1  0  0  0  0
 28 27  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06972

> <SMILES>
ClC1=CC(=CC(Cl)=C1)C1=C(C#N)[C@@]2(CC3=CC=C(C=C3)C#N)CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H15Cl2N3O/c23-17-8-16(9-18(24)10-17)20-19(13-26)22(6-1-7-27(22)21(20)28)11-14-2-4-15(12-25)5-3-14/h2-5,8-10H,1,6-7,11H2/t22-/m0/s1

> <INCHI_KEY>
InChIKey=TZCXQSNBTXDAJG-QFIPXVFZSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.12797730658134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
407.059217531

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H15Cl2N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7aS)-7a-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7a-tetrahydro-1H-pyrrolizine-7-carbonitrile

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.59220803

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MASS>
408.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.055964585787258

> <JCHEM_POLAR_SURFACE_AREA>
67.89

> <JCHEM_REFRACTIVITY>
109.3241

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7aS)-7a-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizine-1-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06972

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carbonitrile

$$$$


name: 2OH
definition_checksum: 8fe713e18149bd4f55ec755067922a22
format: sdf
definition:
2OH
  Mrv0541 02241213072D          

 17 18  0  0  0  0            999 V2000
    1.3832    2.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    1.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    1.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    0.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688    1.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688    0.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832   -0.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832   -0.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582   -0.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082   -0.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832   -1.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977   -2.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977   -2.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688   -2.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688   -2.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832   -3.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832   -4.1883    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  5  2  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 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  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
 13 16  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06973

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3

> <INCHI_KEY>
InChIKey=IISBACLAFKSPIT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.408411779626718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
228.115029756

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H16O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
4.044975416000001

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MASS>
228.2863

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.387640214449602

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.77935587234571

> <JCHEM_PKA_STRONGEST_BASIC>
-5.460166327133153

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
79.27510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bisphenol A

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06973

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4,4'-PROPANE-2,2-DIYLDIPHENOL

$$$$


name: 2PD
definition_checksum: 43f47e34998fabb6a4c36de849202967
format: sdf
definition:
2PD
  Mrv0541 02241213072D          

 33 36  0  0  0  0            999 V2000
    1.7011    2.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708    1.7899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405    2.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853    1.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998    1.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3143    1.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287    1.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7432    1.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3143    0.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564    1.3774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564    0.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708    0.1399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853    0.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581   -0.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564   -1.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726    0.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726    1.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870    0.1399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4015    0.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304    0.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5449    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304    1.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870   -0.6851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726   -1.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726   -1.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581   -2.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581   -3.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870   -2.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870   -3.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726   -3.5726    0.0000 C   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 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  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
  9 14  1  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
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  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
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  2  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06974

> <SMILES>
COC1=CC=C2N=C(NS(=O)(=O)C2=C1)C1=C(O)C(=NN(CCC(C)C)C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N4O5S/c1-14(2)11-12-27-23(29)19(21(28)20(25-27)15-7-5-4-6-8-15)22-24-17-10-9-16(32-3)13-18(17)33(30,31)26-22/h4-10,13-14,28H,11-12H2,1-3H3,(H,24,26)

> <INCHI_KEY>
InChIKey=HTTWNUWLEOXVKB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
49.19026872780834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
468.146740588

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H24N4O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-phenyl-2,3-dihydropyridazin-4-yl]-7-methoxy-2H-1$l^{6},2,4-benzothiadiazine-1,1-dione

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
3.1294009190000005

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
468.525

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.135550803713215

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.280007738059131

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2043933215395186

> <JCHEM_POLAR_SURFACE_AREA>
120.66

> <JCHEM_REFRACTIVITY>
126.35289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-phenylpyridazin-4-yl]-7-methoxy-2H-1$l^{6},2,4-benzothiadiazine-1,1-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06974

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one

$$$$


name: 2PU
definition_checksum: 240ffbd129cf2d116170bcdfc1592295
format: sdf
definition:
2PU
  Mrv0541 02241213072D          

 29 33  0  0  0  0            999 V2000
    1.6199    1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950    1.8036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8593    2.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839    1.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247    2.5831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373    1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824    3.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6627    2.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873    1.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444    0.4283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002    2.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396    1.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1661    3.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2267    2.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410    0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016   -0.5486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770    0.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982   -0.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225   -1.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257   -0.1961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445   -1.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319   -0.6227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -2.0499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3969   -2.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4064   -1.9799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031   -3.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270   -2.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864    1.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174   -2.1899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 21  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 29  1  1  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06976

> <SMILES>
[H][C@]1(CCCN1)C1=CC(NC(=O)NC2=CC=CC3=C2[C@]2([H])CCCN2C3=O)=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N6O2/c26-18-11-4-1-5-13(17(11)15-7-3-9-25(15)18)21-19(27)22-16-10-14(23-24-16)12-6-2-8-20-12/h1,4-5,10,12,15,20H,2-3,6-9H2,(H3,21,22,23,24,27)/t12-,15-/m0/s1

> <INCHI_KEY>
InChIKey=IWOOJEZSDPRYAZ-WFASDCNBSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.94150531184661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
366.180423978

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H22N6O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(9bS)-5-oxo-1H,2H,3H,5H,9bH-benzo[a]pyrrolizin-9-yl]-1-{5-[(2S)-pyrrolidin-2-yl]-1H-pyrazol-3-yl}urea

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.3241323555137363

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MASS>
366.417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.996383517578902

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.625129730153335

> <JCHEM_PKA_STRONGEST_BASIC>
9.16775348838162

> <JCHEM_POLAR_SURFACE_AREA>
102.15

> <JCHEM_REFRACTIVITY>
105.028

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(9bS)-5-oxo-1H,2H,3H,9bH-benzo[a]pyrrolizin-9-yl]-1-{5-[(2S)-pyrrolidin-2-yl]-1H-pyrazol-3-yl}urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06976

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-9-YL)-3-(5-PYRROLIDIN-2-YL-1H-PYRAZOL-3-YL)-UREA

$$$$


name: 2PY
definition_checksum: 0b7ec5eba1b2292ebe260cb75dd22cc8
format: sdf
definition:
2PY
  Mrv0541 02241213072D          

 31 35  0  0  0  0            999 V2000
   -4.6353   -0.2789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246    0.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5554    0.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033    1.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964    0.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679   -0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5198   -4.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909   -3.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5198   -3.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -3.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344   -0.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795   -0.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894   -1.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934   -0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3004   -0.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3804    0.5057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053   -5.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909   -4.7419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8053   -3.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -4.9969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213   -4.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795   -0.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5824    0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824   -1.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443   -2.7058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0513   -2.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923   -3.3189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298   -5.3226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731   -2.5844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1  6  2  0  0  0  0
  2 24  2  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  2  0  0  0  0
  5 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 19  2  0  0  0  0
  7  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 21  2  0  0  0  0
 10 23  1  0  0  0  0
 10 28  1  0  0  0  0
 11 25  2  0  0  0  0
 11 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 24  1  0  0  0  0
 13 26  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  6  0  0  0
 22 23  2  0  0  0  0
 27 29  1  6  0  0  0
 27 28  1  0  0  0  0
 27 31  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06977

> <SMILES>
[H][C@@](N)(COC1=CC(=CN=C1)C1=CC2=C(NN=C2)C=C1)CC1=C2C=CC=C[C@@]2([H])N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H21N5O/c24-19(8-17-11-26-23-4-2-1-3-21(17)23)14-29-20-9-16(10-25-13-20)15-5-6-22-18(7-15)12-27-28-22/h1-7,9-13,19,23H,8,14,24H2,(H,27,28)/t19-,23+/m0/s1

> <INCHI_KEY>
InChIKey=CAASENZOSQYNPX-WMZHIEFXSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.767067712603335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
383.174610319

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H21N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{5-[(2S)-3-[(7aR)-7aH-indol-3-yl]-2-aminopropoxy]pyridin-3-yl}-1H-indazole

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
1.5834653516666664

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MASS>
383.4457

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.203374692670895

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.415013242306507

> <JCHEM_PKA_STRONGEST_BASIC>
9.496055706249194

> <JCHEM_POLAR_SURFACE_AREA>
89.17999999999999

> <JCHEM_REFRACTIVITY>
116.37060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{5-[(2S)-3-[(7aR)-7aH-indol-3-yl]-2-aminopropoxy]pyridin-3-yl}-1H-indazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06977

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-1-{[5-(1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}-3-[(7AS)-7AH-INDOL-3-YL]PROPAN-2-AMINE

$$$$


name: 2RB
definition_checksum: 34e8411bd157a6623269dd5a99013f36
format: sdf
definition:
2RB
  Mrv0541 02241213072D          

 23 24  0  0  0  0            999 V2000
   -2.5911    4.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766    3.9148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766    3.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621    2.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621    1.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911    2.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911    1.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766    1.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766    0.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911    0.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621    0.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621   -0.6227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476   -1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476   -1.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -2.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -3.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813   -3.5102    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476   -3.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476   -4.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621   -3.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766   -3.5102    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621   -2.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766   -1.8602    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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  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
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06978

> <SMILES>
COC1=CC=C(C=C1)C(=O)N\N=C\C1=CC(Br)=C(O)C(Br)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H12Br2N2O4/c1-23-10-4-2-8(3-5-10)15(22)19-18-7-9-6-11(16)14(21)12(17)13(9)20/h2-7,20-21H,1H3,(H,19,22)/b18-7+

> <INCHI_KEY>
InChIKey=BMGXNERTVNWBJG-CNHKJKLMSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.36241119922591

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
441.916382176

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H12Br2N2O4

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
3.7358380853333335

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MASS>
444.075

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.941850304251445

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.441551823562768

> <JCHEM_PKA_STRONGEST_BASIC>
0.0113186763843518

> <JCHEM_POLAR_SURFACE_AREA>
91.15

> <JCHEM_REFRACTIVITY>
93.9061

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06978

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4-methoxybenzohydrazide

$$$$


name: 2RD
definition_checksum: e8cca0054c44dfa9e302ce95c0689f11
format: sdf
definition:
2RD
  Mrv0541 02241213072D          

 21 21  0  0  0  0            999 V2000
   -3.8870    0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1724   -0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579    0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434   -0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289    0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143   -0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001    0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147   -0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292    0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438   -0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582    0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9728   -0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6873    0.2242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4018   -0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4881   -1.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952   -1.1804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077   -0.4658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1556    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3271    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7140    1.5064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1118    1.2093    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
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06979

> <SMILES>
CCCCCCCCCCCCSC1=C(N=NN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H27N3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-21-14-13(15(19)20)16-18-17-14/h2-12H2,1H3,(H,19,20)(H,16,17,18)

> <INCHI_KEY>
InChIKey=IEZPFPQAXAREGM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.85488635075504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
313.182397813

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H27N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(dodecylsulfanyl)-1H-1,2,3-triazole-4-carboxylic acid

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
5.434165717666667

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MASS>
313.459

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.104937699477741

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.959165535734879

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0896397999174692

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
87.72959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(dodecylsulfanyl)-1H-1,2,3-triazole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06979

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(dodecylthio)-1H-1,2,3-triazole-4-carboxylic acid

$$$$


name: 2S2
definition_checksum: f2fd3fb757d4e8fcd2f5a0a3b61706bd
format: sdf
definition:
2S2
  Mrv0541 02241213072D          

 18 19  0  0  0  0            999 V2000
   -0.1868   -1.3664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -0.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868    0.0626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6382    0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507   -0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8757   -0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882   -1.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993    0.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198    0.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    0.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8175    0.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9891    1.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760    1.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913    1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8769    2.0827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638    1.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708    0.0626    0.0000 H   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  2  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  1  0  0  0
  4  5  1  1  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  2  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06980

> <SMILES>
[H][C@@](CCCC)(C(O)=O)C1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H17NO2/c1-2-3-6-11(14(16)17)12-9-15-13-8-5-4-7-10(12)13/h4-5,7-9,11,15H,2-3,6H2,1H3,(H,16,17)/t11-/m0/s1

> <INCHI_KEY>
InChIKey=RCBHCHBXRBYJGU-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.68430810817448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
231.125928793

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H17NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(1H-indol-3-yl)hexanoic acid

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.586448371666667

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MASS>
231.2903

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.145895639295713

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.816592536708963

> <JCHEM_POLAR_SURFACE_AREA>
53.089999999999996

> <JCHEM_REFRACTIVITY>
66.82960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(1H-indol-3-yl)hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06980

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-(1H-indol-3-yl)hexanoic acid

$$$$


name: 2S3
definition_checksum: 5ba8225aede5fe52a33c083e557a6b4f
format: sdf
definition:
2S3
  Mrv0541 02241213072D          

 17 18  0  0  0  0            999 V2000
    1.2942   -1.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797   -1.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347   -1.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797   -0.2422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2942    0.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087   -0.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232    0.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347    0.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884   -0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1433   -0.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503   -1.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474    0.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4404    0.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279    1.1623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210    0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854   -0.5342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  1  0  0  0
  4 17  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06981

> <SMILES>
[H][C@@](CCC)(C(O)=O)C1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C13H15NO2/c1-2-5-10(13(15)16)11-8-14-12-7-4-3-6-9(11)12/h3-4,6-8,10,14H,2,5H2,1H3,(H,15,16)/t10-/m0/s1

> <INCHI_KEY>
InChIKey=QRCBLBWFQJDFJQ-JTQLQIEISA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.508924986877208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
217.110278729

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H15NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(1H-indol-3-yl)pentanoic acid

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.141879706666667

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MASS>
217.2637

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.14589757109843

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.774806059933599

> <JCHEM_POLAR_SURFACE_AREA>
53.089999999999996

> <JCHEM_REFRACTIVITY>
62.228600000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(1H-indol-3-yl)pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06981

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-(1H-indol-3-yl)pentanoic acid

$$$$


name: 2S8
definition_checksum: bf13ec5fd4539d2e3c1965ed26fc4c0f
format: sdf
definition:
2S8
  Mrv0541 02241213072D          

 28 29  0  0  0  0            999 V2000
   -3.7469    1.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0324    1.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179    1.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0324    0.4373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7469    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5005    0.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526   -0.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6401   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8950   -1.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3430   -2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360   -2.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2811   -1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8331   -0.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034    0.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745    0.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544    0.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689    0.0248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6834    0.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6834    1.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    0.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123    0.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    0.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6998    1.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248   -0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5381    0.7292    0.0000 H   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  2  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  6  0  0  0
  5 13  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  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
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
  4 14  1  6  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 21  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 26 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06982

> <SMILES>
[H][C@@](CCCCCCNC(=O)OC(C)(C)C)(C(O)=O)C1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H30N2O4/c1-21(2,3)27-20(26)22-13-9-5-4-6-11-16(19(24)25)17-14-23-18-12-8-7-10-15(17)18/h7-8,10,12,14,16,23H,4-6,9,11,13H2,1-3H3,(H,22,26)(H,24,25)/t16-/m0/s1

> <INCHI_KEY>
InChIKey=AWVCKFLATUTBCX-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.48141422730718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
374.220557458

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H30N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-8-{[(tert-butoxy)carbonyl]amino}-2-(1H-indol-3-yl)octanoic acid

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.424122675

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MASS>
374.4739

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.668319033660314

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.760362148784026

> <JCHEM_POLAR_SURFACE_AREA>
91.42

> <JCHEM_REFRACTIVITY>
104.49080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06982

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid

$$$$


name: 2SC
definition_checksum: 3e884e3bb36e4874419f59fb498193c9
format: sdf
definition:
2SC
  Mrv0541 02241213072D          

 25 28  0  0  0  0            999 V2000
   -1.4858    1.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011    0.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011    0.0628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858   -0.1921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9707    0.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    1.3003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278    0.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278    0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133   -1.1747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -1.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -2.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156   -2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156   -3.6497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -4.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133   -3.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133   -2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    2.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568    2.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712    2.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712    1.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568    0.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407    1.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5477    2.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 24  1  0  0  0  0
  2  6  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  7  6  2  0  0  0  0
  7 11  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10 12  1  0  0  0  0
 10  9  1  0  0  0  0
 11 19  2  0  0  0  0
 11 23  1  0  0  0  0
 13 18  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 16  2  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06983

> <SMILES>
OCC1=C2N=C(C=C(NCC3=CN=CC=C3)N2N=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17N5O/c25-13-16-12-22-24-18(21-11-14-5-4-8-20-10-14)9-17(23-19(16)24)15-6-2-1-3-7-15/h1-10,12,21,25H,11,13H2

> <INCHI_KEY>
InChIKey=RBLKWWBHDUBPFN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.30638619851207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
331.143310191

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H17N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{5-phenyl-7-[(pyridin-3-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl}methanol

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
1.9875683676666662

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MASS>
331.3712

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.543741666071096

> <JCHEM_PKA_STRONGEST_BASIC>
4.822360841201783

> <JCHEM_POLAR_SURFACE_AREA>
75.34

> <JCHEM_REFRACTIVITY>
107.25650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5-phenyl-7-[(pyridin-3-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl}methanol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06983

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol

$$$$


name: 2SK
definition_checksum: 7ad173f55e140c40d71696be5206312e
format: sdf
definition:
2SK
  Mrv0541 02241213072D          

 23 24  0  0  0  0            999 V2000
    0.5062   -0.5342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5062    0.2908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736   -1.0191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9583   -0.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9187   -1.8037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4036   -2.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937   -1.8037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3912   -2.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612   -1.0191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9459   -0.7642    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5589   -1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    1.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227    1.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227    2.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    1.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    2.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    3.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0265   -0.2691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650   -0.4424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954   -1.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588   -2.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526   -0.4424    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
  1  9  1  0  0  0  0
  1 19  1  6  0  0  0
  2 12  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  3 20  1  6  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5 21  1  6  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  7 22  1  6  0  0  0
  9 10  1  6  0  0  0
  9 23  1  1  0  0  0
 10 11  1  0  0  0  0
 12 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06984

> <SMILES>
[H][C@@]1(O)[C@]([H])(O)[C@]([H])(NCC2=CC=CC=C2)[C@@]([H])(SC)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C13H19NO3S/c1-18-13-9(10(15)11(16)12(13)17)14-7-8-5-3-2-4-6-8/h2-6,9-17H,7H2,1H3/t9-,10+,11+,12+,13+/m0/s1

> <INCHI_KEY>
InChIKey=CHTYSDQNKZIWBZ-ZOLYEBIHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.74938834649148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
269.108564169

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H19NO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,3R,4S,5R)-4-(benzylamino)-5-(methylsulfanyl)cyclopentane-1,2,3-triol

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
0.24079318300000024

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MASS>
269.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.973095268091626

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.87714138889869

> <JCHEM_PKA_STRONGEST_BASIC>
8.246243975458283

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
71.71820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,4S,5R)-4-(benzylamino)-5-(methylsulfanyl)cyclopentane-1,2,3-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06984

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R,2R,3R,4S,5R)-4-(BENZYLAMINO)-5-(METHYLTHIO)CYCLOPENTANE-1,2,3-TRIOL

$$$$


name: 2T1
definition_checksum: 04f044fcf489f133b1853e8a1cf0f29c
format: sdf
definition:
2T1
  Mrv0541 02241213072D          

 28 30  0  0  0  0            999 V2000
    0.5017    0.2369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162   -1.0006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417    2.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3562    2.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0706    2.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272    1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127    1.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127   -0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -1.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -2.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451   -1.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162   -2.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162   -3.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -2.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451   -2.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596   -2.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596   -1.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162   -0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307    0.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272    0.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417    1.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3562    1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0706    1.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272    2.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397    3.4264    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147    1.9975    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127    3.1244    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6 20  1  0  0  0  0
  7  6  1  0  0  0  0
  7 21  1  0  0  0  0
  9  2  1  0  0  0  0
  9 11  1  0  0  0  0
 10  9  2  0  0  0  0
 12 10  1  0  0  0  0
 12 13  1  0  0  0  0
 14 12  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 11  2  0  0  0  0
 18  1  1  0  0  0  0
 18 19  2  0  0  0  0
 20  8  1  0  0  0  0
 21  1  1  0  0  0  0
 22  3  2  0  0  0  0
 22  6  1  0  0  0  0
 23 22  1  0  0  0  0
 24  5  1  0  0  0  0
 24 23  2  0  0  0  0
 25 28  1  0  0  0  0
 25 27  1  0  0  0  0
 26 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06985

> <SMILES>
OC(=O)C1=C(NC(=O)N2CCC(CC2)C2=C(C=CC=C2)C(F)(F)F)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19F3N2O3/c21-20(22,23)16-7-3-1-5-14(16)13-9-11-25(12-10-13)19(28)24-17-8-4-2-6-15(17)18(26)27/h1-8,13H,9-12H2,(H,24,28)(H,26,27)

> <INCHI_KEY>
InChIKey=MEAQCLPMSVEOQF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.923827831923376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
392.134777099

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H19F3N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
4.781383371333334

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MASS>
392.3717

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.24161557183957

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5305868383964665

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0040798586287414

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
99.40660000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonylamino)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06985

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid

$$$$


name: 2TH
definition_checksum: 23cd45cacdb91417c87d02c325cee0fe
format: sdf
definition:
2TH
  Mrv0541 02241213072D          

 24 27  0  0  0  0            999 V2000
   -0.0677    1.6756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226    0.8910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1073    0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073   -0.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217   -0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362   -0.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362    0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217    1.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226   -0.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623    0.2235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9873    0.2235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873   -1.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7097   -1.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4943   -0.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4943   -0.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2790    0.1765    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2790   -1.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5889   -0.4910    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7097    0.1765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355    1.3039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274    0.7438    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 23  1  6  0  0  0
  3  4  2  0  0  0  0
  3  8  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  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 24  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  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  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
 19 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06986

> <SMILES>
[H][C@]1(CC2=C(C=CC=C2)[C@@]1([H])O)NC(=O)C1=CC2=C(N1)SC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H13ClN2O2S/c17-13-7-9-6-12(19-16(9)22-13)15(21)18-11-5-8-3-1-2-4-10(8)14(11)20/h1-4,6-7,11,14,19-20H,5H2,(H,18,21)/t11-,14-/m1/s1

> <INCHI_KEY>
InChIKey=LRHOLHTVXXSIMG-BXUZGUMPSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.8787800682497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
332.038626067

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H13ClN2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.165905161

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MASS>
332.805

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.817555970020894

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.30288814458231

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4794837935728071

> <JCHEM_POLAR_SURFACE_AREA>
65.12

> <JCHEM_REFRACTIVITY>
84.547

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06986

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE

$$$$


name: 2TN
definition_checksum: ac843b2e1725df4aa15a923ca68604cf
format: sdf
definition:
2TN
  Mrv0541 02241213072D          

 20 20  0  0  0  0            999 V2000
   -3.2282   -1.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137   -0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137   -0.0595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7993   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0848   -0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441   -0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703    0.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0848   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0586    0.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876    0.3530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4876    1.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    0.3530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6309   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3454    0.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6309   -0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876   -0.2310    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
  5 10  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  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  1  0  0  0
 13 20  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06987

> <SMILES>
[H][C@@](O)(CNC(C)C)COC1=CC=C(CC(N)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m1/s1

> <INCHI_KEY>
InChIKey=METKIMKYRPQLGS-GFCCVEGCSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.97787781277848

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
266.16304258

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H22N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy]phenyl}acetamide

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.4250248483333329

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MASS>
266.3361

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.950096479624776

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.078504032517479

> <JCHEM_PKA_STRONGEST_BASIC>
9.66616624308163

> <JCHEM_POLAR_SURFACE_AREA>
84.58000000000001

> <JCHEM_REFRACTIVITY>
73.5053

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atenolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06987

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(4-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)PHENYL)ETHANAMIDE

$$$$


name: 2TY
definition_checksum: 3b75387d0214d439cb33d0b8b73934a9
format: sdf
definition:
2TY
  Mrv0541 02241213072D          

 24 25  0  0  0  0            999 V2000
    4.4918   -0.7029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774   -0.2904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0629   -0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774    0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    0.9471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629   -1.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774   -1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918   -1.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774   -2.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484   -1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484   -2.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339   -3.1779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629   -3.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629   -4.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095   -2.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239   -3.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -2.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239   -1.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095   -1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050   -3.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195   -2.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629    0.9471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774   -0.8743    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  4  1  0  0  0  0
  2 24  1  6  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  4 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 22  2  0  0  0  0
 13 14  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06988

> <SMILES>
[H][C@](N)(CC1=CC(\N=C\CC2=CC=CC=C2)=C(O)C=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N2O4/c18-13(17(22)23)8-12-9-14(16(21)10-15(12)20)19-7-6-11-4-2-1-3-5-11/h1-5,7,9-10,13,20-21H,6,8,18H2,(H,22,23)/b19-7+/t13-/m0/s1

> <INCHI_KEY>
InChIKey=BSKROLLIUIDPDT-KUJOXMSCSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.52982658219387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
314.126657074

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H18N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-{2,4-dihydroxy-5-[(E)-(2-phenylethylidene)amino]phenyl}propanoic acid

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.15747537753255594

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MASS>
314.3358

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.172456050193494

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4608043064047234

> <JCHEM_PKA_STRONGEST_BASIC>
9.094107175436575

> <JCHEM_POLAR_SURFACE_AREA>
116.14000000000001

> <JCHEM_REFRACTIVITY>
88.20590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{2,4-dihydroxy-5-[(E)-(2-phenylethylidene)amino]phenyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06988

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-HYDROXY-5-{[(1E)-2-PHENYLETHYLIDENE]AMINO}-L-TYROSINE

$$$$


name: 2UN
definition_checksum: c9aed44a3a4c3c7b111bc9641ab84746
format: sdf
definition:
2UN
  Mrv0541 02241213072D          

 28 29  0  0  0  0            999 V2000
    2.1232   -2.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -1.9596    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655   -1.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159   -1.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582   -1.1348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7296   -1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    0.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646    0.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415    0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -0.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640    0.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3871    0.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101   -0.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8157    0.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1277   -1.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507   -1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -1.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365   -1.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174   -1.2503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843    0.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567    1.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540    2.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264    3.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016    3.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043    2.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5319    1.5894    0.0000 C   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  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 22  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
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06989

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO7S/c1-26-17(21)19(18(22)27-2,12-14-6-4-3-5-7-14)13-15-8-10-16(11-9-15)20-28(23,24)25/h3-11,20H,12-13H2,1-2H3,(H,23,24,25)

> <INCHI_KEY>
InChIKey=SUACYXRSGYYBGT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.11427135317548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
407.103872721

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H21NO7S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[2-benzyl-3-methoxy-2-(methoxycarbonyl)-3-oxopropyl]phenyl}sulfamic acid

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
2.7083774273333328

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MASS>
407.438

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.373186449830634

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3668294976759503

> <JCHEM_PKA_STRONGEST_BASIC>
-6.924060007984107

> <JCHEM_POLAR_SURFACE_AREA>
119

> <JCHEM_REFRACTIVITY>
100.91600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[2-benzyl-3-methoxy-2-(methoxycarbonyl)-3-oxopropyl]phenyl}sulfamic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06989

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{4-[2-BENZYL-3-METHOXY-2-(METHOXYCARBONYL)-3-OXOPROPYL]PHENYL}SULFAMIC ACID

$$$$


name: 302
definition_checksum: f4da293c4b0ae6ebb5f78ef90e4c5651
format: sdf
definition:
302
  Mrv0541 02241213072D          

 25 26  0  0  0  0            999 V2000
    3.6744    2.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034    2.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889    4.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744    3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889    2.4797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034    3.7172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847   -0.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847    0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8992    0.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703    0.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703    1.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558    1.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558    0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413    0.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413    1.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    1.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    1.2422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    1.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166    1.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310    1.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455    1.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    1.6547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    2.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889    4.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8179    2.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1 23  1  0  0  0  0
  2  6  1  0  0  0  0
  2 25  2  0  0  0  0
  2  5  1  0  0  0  0
  3 24  2  0  0  0  0
  3  6  1  0  0  0  0
  3  4  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 12 15  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06990

> <SMILES>
OC(=O)C1=CC=C(\C=N\OCCO\N=C\C2=CC(=O)NC(=O)N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4O6/c20-13-7-12(18-15(23)19-13)9-17-25-6-5-24-16-8-10-1-3-11(4-2-10)14(21)22/h1-4,7-9H,5-6H2,(H,21,22)(H2,18,19,20,23)/b16-8+,17-9+

> <INCHI_KEY>
InChIKey=XHDKIDMFBWLHAX-GONBZBRSSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
34.37975649850736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
346.0913342

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14N4O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1E,7E)-8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.18059057415172927

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MASS>
346.2949

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.59018435161911

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9759985519923453

> <JCHEM_PKA_STRONGEST_BASIC>
2.9318079469953044

> <JCHEM_POLAR_SURFACE_AREA>
138.68

> <JCHEM_REFRACTIVITY>
86.8864

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E,7E)-8-(2,6-dioxo-1,3-dihydropyrimidin-4-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06990

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(1E,7E)-8-(2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDIN-4-YL)-3,6-DIOXA-2,7-DIAZAOCTA-1,7-DIEN-1-YL]BENZOIC ACID

$$$$


name: 304
definition_checksum: adfe18d1173f113e92288aadf2f29e04
format: sdf
definition:
304
  Mrv0541 02241213072D          

 25 26  0  0  0  0            999 V2000
    3.1209    1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493    0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231    1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566   -0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078    1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647    0.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516    0.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892   -0.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691   -1.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6793    2.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955   -0.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932   -0.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8799   -2.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9101   -1.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    3.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594   -2.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745   -1.9221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5240   -0.5563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670    0.5056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540   -2.0084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639    2.8844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    3.1815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -0.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441   -1.3409    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1552   -1.8611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  9 18  2  0  0  0  0
  9 20  1  0  0  0  0
  9 24  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  2  0  0  0  0
 11 19  1  0  0  0  0
 11 23  2  0  0  0  0
 13 16  1  0  0  0  0
 17 14  1  1  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 17 25  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06991

> <SMILES>
[H][C@@](C)(CC)NC1=NC=C(S1)C(=O)NC1=C(C)C=CC(=C1)C(=O)NC

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N4O2S/c1-5-11(3)20-17-19-9-14(24-17)16(23)21-13-8-12(15(22)18-4)7-6-10(13)2/h6-9,11H,5H2,1-4H3,(H,18,22)(H,19,20)(H,21,23)/t11-/m1/s1

> <INCHI_KEY>
InChIKey=OYOUIHFZUAKCEF-LLVKDONJSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.52578132225512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
346.146346658

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H22N4O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(2R)-butan-2-yl]amino}-N-[2-methyl-5-(methylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.897034078000001

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MASS>
346.447

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.981286274511245

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.974579998914793

> <JCHEM_PKA_STRONGEST_BASIC>
2.0247407206627757

> <JCHEM_POLAR_SURFACE_AREA>
83.12

> <JCHEM_REFRACTIVITY>
98.95879999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2R)-butan-2-ylamino]-N-[2-methyl-5-(methylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06991

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-{[(1R)-1-methylpropyl]amino}-1,3-thiazole-5-carboxamide

$$$$


name: 311
definition_checksum: 408d7480af11b5fea7a01f3eed9e35f0
format: sdf
definition:
311
  Mrv0541 02241213072D          

 24 26  0  0  0  0            999 V2000
    1.7969    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2044    1.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466   -0.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755   -0.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113   -0.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113   -1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824   -1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334    1.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9485    0.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3358   -0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755   -1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466   -1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9189    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2044   -0.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900    0.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7969   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9189    0.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610    0.0488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824   -0.3637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679    0.8738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2044    2.1113    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2 18  2  0  0  0  0
  2 20  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  2  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 21  2  0  0  0  0
  5 17  2  0  0  0  0
  5 18  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 19  1  0  0  0  0
  9 22  1  0  0  0  0
 10 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06992

> <SMILES>
CC1=CC=C(C=C1F)C1=NC(=CC=C1)C(=O)N1CCCC(C)(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23FN2O/c1-14-8-9-15(12-16(14)21)17-6-4-7-18(22-17)19(24)23-11-5-10-20(2,3)13-23/h4,6-9,12H,5,10-11,13H2,1-3H3

> <INCHI_KEY>
InChIKey=SIDDLTBLAQYZIZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.1883254877162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
326.179441573

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H23FN2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3,3-dimethylpiperidin-1-yl)carbonyl]-6-(3-fluoro-4-methylphenyl)pyridine

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.721954961666667

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MASS>
326.4078

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.40033659686529555

> <JCHEM_POLAR_SURFACE_AREA>
33.2

> <JCHEM_REFRACTIVITY>
93.4344

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3,3-dimethylpiperidin-1-yl)carbonyl]-6-(3-fluoro-4-methylphenyl)pyridine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06992

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3,3-dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone

$$$$


name: 315
definition_checksum: a2a68f2fe30e9d3db987749a31415eba
format: sdf
definition:
315
  Mrv0541 02241213072D          

 36 39  0  0  0  0            999 V2000
   -0.0767   -0.9562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6378   -1.3687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6378   -2.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523   -2.6062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767   -2.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523   -0.9562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911   -1.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385   -3.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -3.5982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6580   -2.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060   -2.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811   -4.3519    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056   -0.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181   -0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306   -0.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767   -0.1312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7441    0.3537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    1.1383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3358    1.1383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908    0.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    1.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946    1.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795    2.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439    3.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1234    3.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820    2.6457    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288    3.8081    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9138    4.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614    4.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963    3.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290   -0.6643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321   -1.6607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8780   -4.0520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -0.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659    1.0470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 16  1  1  6  0  0  0
  1 32  1  1  0  0  0
  2  3  1  0  0  0  0
  2 33  1  1  0  0  0
  3  4  1  0  0  0  0
  4 11  1  0  0  0  0
  4  8  1  0  0  0  0
  5  3  2  0  0  0  0
  2  6  1  1  0  0  0
  1  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 12  1  6  0  0  0
  9 34  1  1  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  1  0  0  0
 18 36  1  6  0  0  0
 20 19  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 28  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 30  2  0  0  0  0
 28 29  2  0  0  0  0
 31 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06993

> <SMILES>
[H][C@@](N)(C(=O)N1CC[C@]([H])(F)C1)[C@]([H])(CC1CC1)[C@]1([H])N[C@]([H])(NO1)C1=CC=C(C=C1F)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28F2N4O4S/c1-31(28,29)13-4-5-14(16(22)9-13)18-24-19(30-25-18)15(8-11-2-3-11)17(23)20(27)26-7-6-12(21)10-26/h4-5,9,11-12,15,17-19,24-25H,2-3,6-8,10,23H2,1H3/t12-,15-,17-,18+,19+/m0/s1

> <INCHI_KEY>
InChIKey=PTAHVQJZNFGPHN-MQPLHJKPSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
45.042077236473155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
458.179932504

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H28F2N4O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-2-amino-4-cyclopropyl-3-[(3R,5R)-3-(2-fluoro-4-methanesulfonylphenyl)-1,2,4-oxadiazolidin-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.723894232666667

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MASS>
458.523

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.66943985186153

> <JCHEM_PKA_STRONGEST_BASIC>
8.370792558250002

> <JCHEM_POLAR_SURFACE_AREA>
113.75999999999999

> <JCHEM_REFRACTIVITY>
119.30719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-amino-4-cyclopropyl-3-[(3R,5R)-3-(2-fluoro-4-methanesulfonylphenyl)-1,2,4-oxadiazolidin-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06993

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S,3S)-4-cyclopropyl-3-{(3R,5R)-3-[2-fluoro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazolidin-5-yl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-amine

$$$$


name: 317
definition_checksum: fecb863a49dd190b0998a76eba5affd8
format: sdf
definition:
317
  Mrv0541 02241213072D          

 32 35  0  0  0  0            999 V2000
    0.9015    1.1983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9015    2.0233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6160    2.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160    3.2608    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    2.4358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160    0.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842    2.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167    1.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160   -0.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035   -0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    0.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008   -0.0347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7061   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1186    0.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666    1.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417   -0.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568   -1.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923   -2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7128   -2.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977   -1.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8622   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484   -3.2209    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839   -3.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8020   -2.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947   -3.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471   -0.3787    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2769    1.6456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    1.9219    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
  1 15  1  1  0  0  0
  1 31  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  1  1  0  0  0
  2 32  1  1  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  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
 17 20  1  0  0  0  0
 18 19  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
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06994

> <SMILES>
[H][C@@](N)(C(F)=C1CCCC1)[C@]([H])(CC1CC1)C1=NC(=NO1)C1=CC=C(C=C1Cl)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H25ClFN3O3S/c1-30(27,28)14-8-9-15(17(22)11-14)20-25-21(29-26-20)16(10-12-6-7-12)19(24)18(23)13-4-2-3-5-13/h8-9,11-12,16,19H,2-7,10,24H2,1H3/t16-,19-/m0/s1

> <INCHI_KEY>
InChIKey=XCCSSVMRGIQMGF-LPHOPBHVSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.63388292222787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
453.128918283

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H25ClFN3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-3-[3-(2-chloro-4-methanesulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(1Z)-cyclopentylidene]-4-cyclopropyl-1-fluorobutan-2-amine

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
3.6384816210000004

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MASS>
453.958

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.654661831727637

> <JCHEM_PKA_STRONGEST_BASIC>
7.554577573808798

> <JCHEM_POLAR_SURFACE_AREA>
99.07999999999998

> <JCHEM_REFRACTIVITY>
126.23229999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-3-[3-(2-chloro-4-methanesulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(1Z)-cyclopentylidene]-4-cyclopropyl-1-fluorobutan-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06994

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S,3S)-3-{3-[2-chloro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine

$$$$


name: 319
definition_checksum: 0e35afd12a78de9d399dcf4a3fd3fb11
format: sdf
definition:
319
  Mrv0541 02241213072D          

 29 31  0  0  0  0            999 V2000
   -4.3943   -0.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6799    0.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070    0.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214    1.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1088   -0.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3943    1.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793    1.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214   -0.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648   -0.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938    0.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6799   -0.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070   -0.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359    0.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648    0.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1088    0.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359   -0.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793   -0.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509   -0.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220   -0.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9654   -0.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938   -0.1556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793   -1.3931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075   -0.5681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365   -0.5681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509    0.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220    0.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    1.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8233    1.0819    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504   -0.5681    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  2  0  0  0  0
  8 16  1  0  0  0  0
  9 14  2  0  0  0  0
  9 17  1  0  0  0  0
 10 21  1  0  0  0  0
 11 20  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06995

> <SMILES>
NC1=NC=CC(OC2=C(F)C=C(NC(=O)NC(=O)CC3=CC=C(F)C=C3)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H16F2N4O3/c21-13-3-1-12(2-4-13)9-19(27)26-20(28)25-14-5-6-17(16(22)10-14)29-15-7-8-24-18(23)11-15/h1-8,10-11H,9H2,(H2,23,24)(H2,25,26,27,28)

> <INCHI_KEY>
InChIKey=USBSTVPJNQLYEM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.30981714283796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
398.119046808

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H16F2N4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}-3-[2-(4-fluorophenyl)acetyl]urea

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.0339089796666663

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MASS>
398.3628

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.686163519021981

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.633383655698847

> <JCHEM_PKA_STRONGEST_BASIC>
7.5434460679522015

> <JCHEM_POLAR_SURFACE_AREA>
106.33999999999999

> <JCHEM_REFRACTIVITY>
103.4161

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}-3-[2-(4-fluorophenyl)acetyl]urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06995

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}carbamoyl)-2-(4-fluorophenyl)acetamide

$$$$


name: 31U
definition_checksum: eeb2ec74bcb204bc30616d5fe93a3e4d
format: sdf
definition:
31U
  Mrv0541 02241213072D          

 28 29  0  0  0  0            999 V2000
    0.3300   -0.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236   -0.5175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5952    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179    0.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798    0.5444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513    1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3359    1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9490    1.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9052    2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6898    2.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8613    3.1781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3029    1.8191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921    2.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075    2.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9757   -1.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632   -1.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438   -1.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445   -0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590   -0.8531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7590   -1.6781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734   -0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1879   -0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9024   -0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1879   -1.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445    0.3844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   -0.1500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533   -1.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  1  1  0  0  0  0
  2 27  1  6  0  0  0
  2  3  1  1  0  0  0
  3  5  1  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16  2  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  1  1  0  0  0  0
 19 26  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 20 28  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06996

> <SMILES>
[H][C@@](N)(CC(C)C)C(=O)N1CCC[C@@]1([H])C(=O)NCC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C19H29N5O2/c1-12(2)10-15(20)19(26)24-9-3-4-16(24)18(25)23-11-13-5-7-14(8-6-13)17(21)22/h5-8,12,15-16H,3-4,9-11,20H2,1-2H3,(H3,21,22)(H,23,25)/t15-,16+/m1/s1

> <INCHI_KEY>
InChIKey=XFNMDMGNNKIXBT-CVEARBPZSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.412815529571446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
359.232125197

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H29N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.4732204656666664

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MASS>
359.4659

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.357982624896188

> <JCHEM_PKA_STRONGEST_BASIC>
11.484296674931143

> <JCHEM_POLAR_SURFACE_AREA>
125.30000000000001

> <JCHEM_REFRACTIVITY>
112.16139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06996

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide

$$$$


name: 320
definition_checksum: 11853dc0dd19ebc11c6360228a83e37f
format: sdf
definition:
320
  Mrv0541 02241213072D          

 31 34  0  0  0  0            999 V2000
   -6.0303   -0.9389    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3159   -0.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3159    0.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6014    0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6014   -0.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869   -0.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869    0.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725    0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    0.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580   -0.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435    0.7111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290    0.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290   -0.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146    0.7111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3999    0.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8288    0.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433    0.7111    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3999   -0.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -0.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5433   -0.9389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2578    0.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722    0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867    0.2986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867   -0.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722   -0.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2998   -1.0785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643   -1.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438   -1.7459    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  5  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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  1  0  0  0  0
 17 21  2  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
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06997

> <SMILES>
FC1=CC=C(CC(=O)NC(=O)NC2=CC(F)=C(OC3=CC=NC4=C3C=CN4)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H16F2N4O3/c23-14-3-1-13(2-4-14)11-20(29)28-22(30)27-15-5-6-19(17(24)12-15)31-18-8-10-26-21-16(18)7-9-25-21/h1-10,12H,11H2,(H,25,26)(H2,27,28,29,30)

> <INCHI_KEY>
InChIKey=BMPOCDJEXAXXEZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.89858946198508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
422.119046808

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H16F2N4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-3-[2-(4-fluorophenyl)acetyl]urea

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.7346014516666663

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MASS>
422.3842

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.549613841132107

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.632872571366264

> <JCHEM_PKA_STRONGEST_BASIC>
5.018789588989051

> <JCHEM_POLAR_SURFACE_AREA>
96.11000000000001

> <JCHEM_REFRACTIVITY>
109.4413

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-3-[2-(4-fluorophenyl)acetyl]urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06997

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide

$$$$


name: 322
definition_checksum: 40076bf56f3126e83f9797de575e60a1
format: sdf
definition:
322
  Mrv0541 02241213082D          

 25 26  0  0  0  0            999 V2000
   -3.1138   -2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834   -2.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2934   -2.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330   -0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815    0.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    0.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764    0.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8909   -0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -0.9284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3959    1.5466    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0330    2.3716    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084   -2.1980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285   -1.4133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634   -1.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815    1.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330    1.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988   -3.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -2.8654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494   -2.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -1.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    1.5466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162   -0.6633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 13  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  2  0  0  0  0
  7  4  2  0  0  0  0
  7 19  1  0  0  0  0
  8 15  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  1  0  0  0
 10 16  1  0  0  0  0
 10 25  1  6  0  0  0
 13  3  1  0  0  0  0
 13 16  1  0  0  0  0
 14  2  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 16 23  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20  1  2  0  0  0  0
 21  2  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06998

> <SMILES>
[H][C@]1(CC2=C(Br)C(Br)=C(O)C(OCC)=C2)SC(=S)N(CC(O)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H13Br2NO5S2/c1-2-22-7-3-6(10(15)11(16)12(7)20)4-8-13(21)17(5-9(18)19)14(23)24-8/h3,8,20H,2,4-5H2,1H3,(H,18,19)/t8-/m1/s1

> <INCHI_KEY>
InChIKey=ABQHPGHMYXJJIV-MRVPVSSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.05550260702535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
496.860189205

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H13Br2NO5S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(5R)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
3.9719319366666657

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MASS>
499.195

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.937287582630844

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.298943232392546

> <JCHEM_PKA_STRONGEST_BASIC>
-4.914971666213815

> <JCHEM_POLAR_SURFACE_AREA>
87.07000000000001

> <JCHEM_REFRACTIVITY>
102.06299999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(5R)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06998

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(5R)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid

$$$$


name: 324
definition_checksum: 95b2a73a8f3e54462b48eb281d53f86e
format: sdf
definition:
324
  Mrv0541 02241213082D          

 27 29  0  0  0  0            999 V2000
   -2.3487    0.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487    1.2302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487    2.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862    1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112    1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237    1.2302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112    0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862    0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263    1.2302    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237   -0.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112   -0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263   -1.6277    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263   -0.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513   -0.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638    0.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638   -0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283   -1.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843   -0.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7974   -0.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558   -1.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414   -2.2189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405   -2.0614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536   -1.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820   -0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -0.1503    0.0000 Cl  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  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  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 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
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06999

> <SMILES>
CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(Cl)C=C23)=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)

> <INCHI_KEY>
InChIKey=YZDJQTHVDDOVHR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.45482447847067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
413.041246136

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H14ClF2N3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[3-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
2.975257772999999

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MASS>
413.826

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.13221146738951

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.172512646340269

> <JCHEM_PKA_STRONGEST_BASIC>
1.6482454963025766

> <JCHEM_POLAR_SURFACE_AREA>
91.92

> <JCHEM_REFRACTIVITY>
96.8329

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06999

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide

$$$$


name: 325
definition_checksum: 1c97561a9db26b810f43425c329a5e4d
format: sdf
definition:
325
  Mrv0541 02241213082D          

 31 34  0  0  0  0            999 V2000
    0.6441    1.3343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0920    0.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    0.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670    0.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120   -0.5050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739    0.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260   -0.1619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329    0.0096    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2399    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7919   -0.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6045   -0.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614    0.8166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289    1.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768    1.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9699    1.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178    2.2905    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470   -0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316   -0.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461    0.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316   -1.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470   -1.3983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -0.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461   -1.5558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605   -1.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605   -0.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750    0.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750    0.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895    1.3317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040    0.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040    0.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895   -0.3183    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  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 10  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
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07000

> <SMILES>
CCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CN=CC=C2)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C21H16F2N4O3S/c1-2-31(29,30)27-17-6-5-16(22)18(19(17)23)20(28)15-11-26-21-14(15)8-13(10-25-21)12-4-3-7-24-9-12/h3-11,27H,2H2,1H3,(H,25,26)

> <INCHI_KEY>
InChIKey=ILXJWLWSYAWJKZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.57583644142279

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
442.091117498

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H16F2N4O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,4-difluoro-3-{[5-(pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}phenyl)ethane-1-sulfonamide

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
2.2782436366666667

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MASS>
442.439

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.256742691522666

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.276645449376327

> <JCHEM_PKA_STRONGEST_BASIC>
4.669861714437372

> <JCHEM_POLAR_SURFACE_AREA>
104.81

> <JCHEM_REFRACTIVITY>
110.4834

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2,4-difluoro-3-{[5-(pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}phenyl)ethanesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07000

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]phenyl}ethanesulfonamide

$$$$


name: 327
definition_checksum: b0b6b7c3b8ca57cd6241b34f5811e1c9
format: sdf
definition:
327
  Mrv0541 02241213082D          

 15 16  0  0  0  0            999 V2000
    0.7811    0.0415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3812    0.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262   -0.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4232   -0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6061    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186   -0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8436   -0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4232    0.7848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647    1.7727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262    0.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108    0.7089    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108   -0.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812   -0.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918   -0.4529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  1  8  1  0  0  0  0
  1 15  1  6  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07001

> <SMILES>
[H][C@]1(CCC)COC2=C(SC=C2)C(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2OS/c1-2-3-7-6-13-8-4-5-14-9(8)10(11)12-7/h4-5,7H,2-3,6H2,1H3,(H2,11,12)/t7-/m0/s1

> <INCHI_KEY>
InChIKey=JIIBOYBTIWHZFJ-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.659659826343763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
210.08268377

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-propyl-2H,3H,4H,5H-thieno[2,3-f][1,4]oxazepin-5-imine

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.138674938

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MASS>
210.296

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.396205487864539

> <JCHEM_POLAR_SURFACE_AREA>
45.11

> <JCHEM_REFRACTIVITY>
67.43299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-propyl-2H,3H,4H-thieno[2,3-f][1,4]oxazepin-5-imine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07001

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-5(2H)-imine

$$$$


name: 328
definition_checksum: 4cef59d4abc17f258813bd6feed121ad
format: sdf
definition:
328
  Mrv0541 02241213082D          

 25 27  0  0  0  0            999 V2000
    2.6022    1.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167    0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312    0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557   -3.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4588    0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557    1.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557    0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733    1.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701   -1.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846   -2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3991   -1.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701   -1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7456   -0.2182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877    0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6022    0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846    0.1943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4588    1.4318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733    2.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557   -2.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846   -0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3991   -1.0432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  2  0  0  0  0
  4 16  3  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  2  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 25  2  0  0  0  0
 15 24  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07002

> <SMILES>
COC1=CC=NC(NC2CCN(CC2)C(=O)C2=CC=C(C=C2)C#N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N4O2/c1-25-17-6-9-21-18(12-17)22-16-7-10-23(11-8-16)19(24)15-4-2-14(13-20)3-5-15/h2-6,9,12,16H,7-8,10-11H2,1H3,(H,21,22)

> <INCHI_KEY>
InChIKey=SZUVGMCKKLJAFX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.687882436303546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
336.158625904

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H20N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.6291088720000002

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MASS>
336.3877

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.974072327057894

> <JCHEM_POLAR_SURFACE_AREA>
78.25

> <JCHEM_REFRACTIVITY>
96.986

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07002

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile

$$$$


name: 329
definition_checksum: 064a3a6baeb88a370ec8cd0690645254
format: sdf
definition:
329
  Mrv0541 02241213082D          

 13 14  0  0  0  0            999 V2000
   -1.8073    0.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226    0.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776    0.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267    0.6862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9411    1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -0.8004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776   -0.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5612   -1.7883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226   -0.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073   -0.7246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922   -0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2338    1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4 12  1  0  0  0  0
  4 13  1  6  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07003

> <SMILES>
[H][C@]1(C)CN=C(N)C2=C(O1)C=CS2

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2OS/c1-5-4-10-8(9)7-6(11-5)2-3-12-7/h2-3,5H,4H2,1H3,(H2,9,10)/t5-/m0/s1

> <INCHI_KEY>
InChIKey=TUOXPJFCQDMQOX-YFKPBYRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.690689484605556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
182.051383642

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10N2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-methyl-2H,3H-thieno[2,3-f][1,4]oxazepin-5-amine

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.1176505446666667

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MASS>
182.243

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.713871872240666

> <JCHEM_POLAR_SURFACE_AREA>
47.61

> <JCHEM_REFRACTIVITY>
48.0152

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-methyl-2H,3H-thieno[2,3-f][1,4]oxazepin-5-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07003

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-methyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine

$$$$


name: 32A
definition_checksum: 25b4546eb9106e87b043331074090193
format: sdf
definition:
32A
  Mrv0541 02241213082D          

 19 19  0  0  0  0            999 V2000
    1.5932    0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077    0.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511    0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -0.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070   -0.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329   -0.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534   -0.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222    0.0117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7367    0.4242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1656    0.4242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739   -0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   -0.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077    1.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8801    0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511   -0.8133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8396    0.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588   -0.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4793   -0.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9642   -1.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  4 16  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  3  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07004

> <SMILES>
CCCCC#CC1=CC=C(O1)C(=O)NNC(=S)NC

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N3O2S/c1-3-4-5-6-7-10-8-9-11(18-10)12(17)15-16-13(19)14-2/h8-9H,3-5H2,1-2H3,(H,15,17)(H2,14,16,19)

> <INCHI_KEY>
InChIKey=CUKZXTKQBXLMDO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
30.890709984738535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
279.104147493

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H17N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(hex-1-yn-1-yl)-N-[(methylcarbamothioyl)amino]furan-2-carboxamide

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
2.3156560046666668

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MASS>
279.358

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.336903393429516

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.802260272007064

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9876177403489006

> <JCHEM_POLAR_SURFACE_AREA>
66.3

> <JCHEM_REFRACTIVITY>
76.31110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(hex-1-yn-1-yl)-N-[(methylcarbamothioyl)amino]furan-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07004

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(5-hex-1-yn-1-ylfuran-2-yl)carbonyl]-N-methylhydrazinecarbothioamide

$$$$


name: 32U
definition_checksum: 95c24fb49b837b632eec1b485827976f
format: sdf
definition:
32U
  Mrv0541 02241213082D          

 31 33  0  0  0  0            999 V2000
   -0.0722   -1.4820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5953   -0.9970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5953   -0.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097    0.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1192    0.2405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1192    1.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5953    1.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097    1.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242    1.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242    2.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7387    2.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7387    3.5405    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4531    2.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097    2.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5953    2.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627   -1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0078   -2.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -2.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8568   -1.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699   -1.7791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2984   -2.5860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545   -1.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283   -0.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260   -0.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8130   -0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691    0.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107   -0.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750   -0.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913   -1.2079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  1  1  0  0  0  0
  2 30  1  1  0  0  0
  3  5  1  0  0  0  0
  2  3  1  6  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  2  0  0  0  0
 14 10  2  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
 16  2  1  0  0  0  0
 17 18  1  0  0  0  0
 18  1  1  0  0  0  0
 19 23  2  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  1  0  0  0
 20 21  1  1  0  0  0
 22 24  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 25 24  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 28  1  0  0  0  0
M  CHG  1  12   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07005

> <SMILES>
[H][C@@](N)(CC1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])C(=O)NCC1=CC=C(C=C1)C(N)=[NH2+]

> <INCHI_IDENTIFIER>
InChI=1S/C22H27N5O2/c23-18(13-15-5-2-1-3-6-15)22(29)27-12-4-7-19(27)21(28)26-14-16-8-10-17(11-9-16)20(24)25/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H3,24,25)(H,26,28)/p+1/t18-,19+/m1/s1

> <INCHI_KEY>
InChIKey=VZFTWWJAUZOJDH-MOPGFXCFSA-O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.197982256658975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
394.224300165

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C22H28N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{amino[4-({[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}methyl)phenyl]methylidene}azanium

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
0.8754366769999995

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MASS>
394.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.242097310868107

> <JCHEM_PKA_STRONGEST_BASIC>
11.484161546367366

> <JCHEM_POLAR_SURFACE_AREA>
127.03999999999999

> <JCHEM_REFRACTIVITY>
123.90679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{amino[4-({[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}methyl)phenyl]methylidene}azanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07005

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide

$$$$


name: 330
definition_checksum: a3799676f74aaa53d86a08ac5e907fea
format: sdf
definition:
330
  Mrv0541 02241213082D          

 31 35  0  0  0  0            999 V2000
   -0.3136   -3.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451   -3.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5438   -2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1162   -1.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1507   -1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186   -1.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051   -3.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0064   -4.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664   -5.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251   -4.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238   -3.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -3.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8749   -2.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736   -3.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233   -1.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846   -2.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8663   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9889   -2.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706   -0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2319   -1.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300   -3.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9517   -4.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2987   -4.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -0.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756   -1.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992   -2.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9136   -0.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477   -4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490   -5.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830   -3.1872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1204   -4.8317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  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  2  0  0  0  0
  3  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5 24  2  0  0  0  0
  5 25  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  2  0  0  0  0
  7 12  2  0  0  0  0
  7  8  1  0  0  0  0
  8 28  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 23 31  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07006

> <SMILES>
COC1=CC=CC=C1C1=CC2=C(C3=C(C=CC(O)=C3)N2CCCO)C2=C1C(=O)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H20N2O5/c1-31-19-6-3-2-5-14(19)15-12-18-20(22-21(15)23(29)25-24(22)30)16-11-13(28)7-8-17(16)26(18)9-4-10-27/h2-3,5-8,11-12,27-28H,4,9-10H2,1H3,(H,25,29,30)

> <INCHI_KEY>
InChIKey=AOGOZJCRIFBTTN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.074757414350444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
416.13722176

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H20N2O5

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.5905854790000005

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MASS>
416.426

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.421959572325285

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.103773502874613

> <JCHEM_PKA_STRONGEST_BASIC>
-2.39502556196983

> <JCHEM_POLAR_SURFACE_AREA>
100.79

> <JCHEM_REFRACTIVITY>
116.36369999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07006

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE

$$$$


name: 332
definition_checksum: cdc73c6ee59eb3b45c2d00f176c9dd2e
format: sdf
definition:
332
  Mrv0541 02241213082D          

 24 27  0  0  0  0            999 V2000
   -0.8590   -1.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638   -1.6933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796   -1.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6921   -0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3907   -0.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9518    0.5169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023    0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -0.3095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5082   -0.3095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227    0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227    0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372    1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517    0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0806    0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0806    0.1030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661   -0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517    0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372   -0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4991   -1.0274    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853   -1.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316   -2.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044   -0.5823    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  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  6  0  0  0
  8 10  1  0  0  0  0
  9 24  1  1  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  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07007

> <SMILES>
[H][C@@]1(COC2=CC=C3CCNCC3=C2)COC2=C(SC=C2)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3O2S/c18-17-16-15(4-6-23-16)22-10-13(20-17)9-21-14-2-1-11-3-5-19-8-12(11)7-14/h1-2,4,6-7,13,19H,3,5,8-10H2,(H2,18,20)/t13-/m1/s1

> <INCHI_KEY>
InChIKey=UDFXWCLBONUMNA-CYBMUJFWSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.16111551997031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
329.119797557

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2H,3H-thieno[2,3-f][1,4]oxazepin-5-amine

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
2.003129533

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MASS>
329.417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.213784956083373

> <JCHEM_PKA_STRONGEST_BASIC>
9.17503403348295

> <JCHEM_POLAR_SURFACE_AREA>
68.87

> <JCHEM_REFRACTIVITY>
90.37640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2H,3H-thieno[2,3-f][1,4]oxazepin-5-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07007

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine

$$$$


name: 333
definition_checksum: 91a5a940c0bb347761ce5e336a644901
format: sdf
definition:
333
  Mrv0541 02241213082D          

 28 32  0  0  0  0            999 V2000
   -2.5259   -2.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2403   -3.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0250   -2.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5099   -3.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0250   -4.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2403   -3.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259   -4.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114   -3.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114   -3.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969   -2.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969   -1.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825   -1.3781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114   -1.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114   -0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969   -0.1406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825   -0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0465   -0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610   -0.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754   -0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465   -1.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610   -1.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754   -1.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899   -1.7906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436   -1.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4956   -2.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0831   -2.7826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761   -2.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
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  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07008

> <SMILES>
C1OC2=C(O1)C=C(OC1=CC=NC(OC3=CC=C(C=C3)N3C=CN=C3)=N1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H14N4O4/c1-3-15(4-2-14(1)24-10-9-21-12-24)28-20-22-8-7-19(23-20)27-16-5-6-17-18(11-16)26-13-25-17/h1-12H,13H2

> <INCHI_KEY>
InChIKey=XPXGYINSBORUMM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.27323915059774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
374.101504956

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H14N4O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2H-1,3-benzodioxol-5-yloxy)-2-[4-(1H-imidazol-1-yl)phenoxy]pyrimidine

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.0488999999999993

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MASS>
374.3496

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.431898591019978

> <JCHEM_POLAR_SURFACE_AREA>
80.52

> <JCHEM_REFRACTIVITY>
109.1787

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2H-1,3-benzodioxol-5-yloxy)-2-[4-(imidazol-1-yl)phenoxy]pyrimidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07008

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PYRIMIDINE

$$$$


