# compounds

name: ISF
definition_checksum: 7753374c5b71a8e847f7f0f032f04be8
format: sdf
definition:
ISF
  Mrv0541 02231217092D          

 20 21  0  0  0  0            999 V2000
    0.5557    2.5693    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008    1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242    1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7791    2.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117    3.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117    3.8792    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857    1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062    1.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502    0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351   -0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995   -1.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2209   -1.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059   -0.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703    0.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5565   -1.8975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0716   -2.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125   -2.7374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8619   -1.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -1.8365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  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
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 15 20  1  1  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03752

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H11IO3S/c1-8(14(17)18)9-2-4-10(5-3-9)13(16)11-6-7-12(15)19-11/h2-8H,1H3,(H,17,18)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=UIZPHGUBGPJBAR-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.84393265235293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
385.947358328

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H11IO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{4-[(5-iodothiophen-2-yl)carbonyl]phenyl}propanoic acid

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
4.6211552440000006

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MASS>
386.205

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.802731376003347

> <JCHEM_PKA_STRONGEST_BASIC>
-7.831076649851521

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
81.9279

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{4-[(5-iodothiophen-2-yl)carbonyl]phenyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03752

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
P-(2'-Iodo-5'-Thenoyl)Hydrotropic Acid

$$$$


definition_checksum: ec67395eabad999e74e9844a720164fc
format: sdf
definition:
  Mrv0541 02231217092D          

 19 20  0  0  1  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  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
 11 13  2  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03753

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H15FO2/c1-11(16(18)19-2)13-8-9-14(15(17)10-13)12-6-4-3-5-7-12/h3-11H,1-2H3/t11-/m0/s1

> <INCHI_KEY>
InChIKey=CPJBKHZROFMSQM-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.478058851265022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
258.105607929

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H15FO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
4.089801738

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MASS>
258.2875

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.113413684254567

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
72.06180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flurbiprofen methyl ester

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03753

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Flurbiprofen Methyl Ester

$$$$


definition_checksum: 2103a8e0657b4df684578137e200f84e
format: sdf
definition:
  Mrv0541 02231217092D          

  8  7  0  0  0  0            999 V2000
    1.6500    1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03754

> <SMILES>
[NH3+]C(CO)(CO)CO

> <INCHI_IDENTIFIER>
InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1

> <INCHI_KEY>
InChIKey=LENZDBCJOHFCAS-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.366587132574347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
122.081718255

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C4H12NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium

> <ALOGPS_LOGP>
-2.54

> <JCHEM_LOGP>
-2.7122291176666664

> <ALOGPS_LOGS>
0.37

> <JCHEM_MASS>
122.143

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.735411337524837

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.16415600582405

> <JCHEM_PKA_STRONGEST_BASIC>
8.953961646231539

> <JCHEM_POLAR_SURFACE_AREA>
88.33000000000001

> <JCHEM_REFRACTIVITY>
39.6483

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
htris

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03754

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tris(Hydroxymethyl)Aminomethane

$$$$


definition_checksum: 37d43710781ce31af4ae1e7aac3c5578
format: sdf
definition:
  Mrv0541 02231217092D          

 35 37  0  0  1  0            999 V2000
   -0.1663    8.8675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857    8.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    8.4260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447    7.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898    7.0282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828    6.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    7.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    7.1343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366    6.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703    6.1422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    5.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4129    5.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    4.3966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2136    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    3.9841    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.2300    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0550    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    3.9841    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    5.4839    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    3.9841    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    6.0879    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9129    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9293    3.9841    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6438    4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3418    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5168    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    4.0610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5739    3.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    4.6741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6271    4.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  1  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  6  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  2  0  0  0  0
 24 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 11 34  1  0  0  0  0
 34 35  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03755

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)C[P@](O)(=O)OP(O)(O)=O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H19N5O15P4/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(29-11)1-28-35(26,27)31-33(21,22)4-32(19,20)30-34(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H,26,27)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8+,11+/m0/s1

> <INCHI_KEY>
InChIKey=ARRGHMSEJJFDME-WOIOKPISSA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
44.395024033415076

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
584.982811011

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H19N5O15P4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}methyl)(hydroxy)phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-6.982535510193404

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MASS>
585.1881

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.045059524320826

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4999048383288542

> <JCHEM_PKA_STRONGEST_BASIC>
5.003957367211587

> <JCHEM_POLAR_SURFACE_AREA>
316.43

> <JCHEM_REFRACTIVITY>
109.04090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)methyl(hydroxy)phosphoryl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03755

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenosine-5'-[Beta, Gamma-Methylene]Tetraphosphate

$$$$


definition_checksum: ff9fe7c30146e49076fdfc73b65103db
format: sdf
definition:
  Mrv0541 02231217102D          

 24 23  0  0  0  0            999 V2000
   -2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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
 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
 22 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03756

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3+,7-6+,10-9+,13-12+,16-15+,19-18+

> <INCHI_KEY>
InChIKey=MBMBGCFOFBJSGT-SFGLVEFQSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.9219667712933

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
328.240230268

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H32O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoic acid

> <ALOGPS_LOGP>
6.83

> <JCHEM_LOGP>
6.752464827666667

> <ALOGPS_LOGS>
-6.25

> <JCHEM_MASS>
328.4883

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8854984143453795

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
111.3892

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03756

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Docosa-4,7,10,13,16,19-Hexaenoic Acid

$$$$


definition_checksum: 5fbedd5ff474c6a7e0b5c4d8ef689c46
format: sdf
definition:
  Mrv0541 02231217102D          

 18 17  0  0  1  0            999 V2000
    9.9513    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8079    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03757

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H21N3O4/c1-6(8(12)15)13-9(16)7(2)14-10(17)18-11(3,4)5/h6-7H,1-5H3,(H2,12,15)(H,13,16)(H,14,17)/t6-,7+/m0/s1

> <INCHI_KEY>
InChIKey=OAXZAMSRJZWMEV-NKWVEPMBSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.92910659387548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
259.153206175

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H21N3O4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-0.43007553900000106

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MASS>
259.3021

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.79289405166109

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.545418523900072

> <JCHEM_PKA_STRONGEST_BASIC>
-4.074038067347427

> <JCHEM_POLAR_SURFACE_AREA>
110.52000000000001

> <JCHEM_REFRACTIVITY>
64.4899

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03757

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(Tert-Butyloxycarbonyl)-Alanyl-Alanyl-Amine

$$$$


name: RDI
definition_checksum: 2b33d0dd3b2fe7182d687e314e262184
format: sdf
definition:
RDI
  Mrv0541 02231217102D          

 31 33  0  0  0  0            999 V2000
    0.7373    0.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    0.4952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0106    1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    1.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7595   -0.2832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9357   -0.2400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4863   -0.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624   -0.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2130   -1.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108   -1.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9853   -0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092   -0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837   -0.0237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7343    0.6681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9104    0.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610    1.3167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8355    2.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628    1.2735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879   -0.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361    1.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0328    0.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -1.0183    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726   -0.5140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5582    0.7114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961    1.0155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427   -0.3138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007   -0.7603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040   -0.2888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037    1.2512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442    1.3474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 26  1  1  0  0  0
  3  4  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  1  0  0  0
  6 27  1  6  0  0  0
  7  8  1  0  0  0  0
  7 28  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 29  1  6  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 15 30  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 31  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03758

> <SMILES>
[H][C@@]12CCCCC(=O)C[C@@]3([H])[C@]([H])(Cl)C(=O)CC(=O)[C@@]3([H])C(=O)O[C@]([H])(C)C[C@@]1([H])O2

> <INCHI_IDENTIFIER>
InChI=1S/C18H23ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h9,11,14-17H,2-8H2,1H3/t9-,11-,14-,15-,16+,17+/m1/s1

> <INCHI_KEY>
InChIKey=AECPBJMOGBFQDN-YMYQVXQQSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.746326577532194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
370.118316175

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H23ClO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4R,6R,8R,15R,16S)-16-chloro-4-methyl-3,7-dioxatricyclo[13.4.0.0^{6,8}]nonadecane-2,13,17,19-tetrone

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.4976437669999987

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MASS>
370.825

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.619919534727781

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8012502415396145

> <JCHEM_PKA_STRONGEST_BASIC>
-4.202362621608516

> <JCHEM_POLAR_SURFACE_AREA>
90.04

> <JCHEM_REFRACTIVITY>
88.6301

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,6R,8R,15R,16S)-16-chloro-4-methyl-3,7-dioxatricyclo[13.4.0.0^{6,8}]nonadecane-2,13,17,19-tetrone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03758

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Radicicol

$$$$


definition_checksum: e8e601c692a293eb78f8dc8cf3c9fb24
format: sdf
definition:
  Mrv0541 02231217102D          

 18 19  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  4 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
M  CHG  4   1  -1   2   1  16   1  17  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03759

> <SMILES>
[O-][N+](=O)C1=CC2=NC(=O)C(=O)N=C2C=C1[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H2N4O6/c13-7-8(14)10-4-2-6(12(17)18)5(11(15)16)1-3(4)9-7/h1-2H

> <INCHI_KEY>
InChIKey=YEUPBRRGMWBCEB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
19.16869635927439

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
249.997433816

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H2N4O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7-dinitro-2,3-dihydroquinoxaline-2,3-dione

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
-0.7163035046666669

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MASS>
250.1247

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.861302071286879

> <JCHEM_POLAR_SURFACE_AREA>
150.49999999999997

> <JCHEM_REFRACTIVITY>
55.613400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dnqx

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03759

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dnqx

$$$$


name: RED
definition_checksum: 802940d16ea3299dd54e41f3a00eb294
format: sdf
definition:
RED
  Mrv0541 02231217102D          

 13 12  0  0  0  0            999 V2000
   -2.6439    0.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584   -0.2713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439    0.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294   -0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150    0.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5005   -0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140    0.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285   -0.2713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6429    0.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574   -0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719    0.1412    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285   -1.0963    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285    0.3127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  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 12  1  1  0  0  0
  8 13  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03760

> <SMILES>
[H][C@](S)(CCS)CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/t7-/m1/s1

> <INCHI_KEY>
InChIKey=IZFHEQBZOYJLPK-SSDOTTSWSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.27041041678237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
208.059171136

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H16O2S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R)-6,8-disulfanyloctanoic acid

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.2028031356666666

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MASS>
208.341

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.819261357853792

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.91049046621903

> <JCHEM_PKA_STRONGEST_BASIC>
-9.560948851014338

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
55.9366

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-dihydrolipoic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03760

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dihydrolipoic Acid

$$$$


definition_checksum: 4cadbb31dc57843ca3df6c6f2c021509
format: sdf
definition:
  Mrv0541 02231217102D          

 21 22  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784   -0.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487   -1.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    0.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -3.6695    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  4 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03761

> <SMILES>
O[C@@H]1C[C@@H](O[C@H]1COP(O)(O)=O)N1C=C(F)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7-/m1/s1

> <INCHI_KEY>
InChIKey=HFEKDTCAMMOLQP-DSYKOEDSSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
25.690797961126254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
326.031530087

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H12FN2O8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,5R)-5-(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-1.4387271999999998

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MASS>
326.1723

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2423719029671805

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2327572897980978

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2403450126423117

> <JCHEM_POLAR_SURFACE_AREA>
145.63

> <JCHEM_REFRACTIVITY>
62.13070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,5R)-5-(5-fluoro-2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03761

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Fluoro-2'-Deoxyuridine-5'-Monophosphate

$$$$


definition_checksum: 3e0abb1e7770ec870e97b1c18b3a0772
format: sdf
definition:
  Mrv0541 02231217102D          

 17 18  0  0  1  0            999 V2000
    0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  5 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03763

> <SMILES>
CN1C=C([C@H]2C[C@@H](O)[C@H](CO)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O5/c1-12-3-5(9(15)11-10(12)16)7-2-6(14)8(4-13)17-7/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7-,8+/m1/s1

> <INCHI_KEY>
InChIKey=AMDJRICBYOAHBZ-PRJMDXOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.041865196435708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
242.090271568

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-2.186177116333333

> <ALOGPS_LOGS>
-0.55

> <JCHEM_MASS>
242.2286

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.932300208070306

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.645650668167209

> <JCHEM_PKA_STRONGEST_BASIC>
-2.976987396171878

> <JCHEM_POLAR_SURFACE_AREA>
99.1

> <JCHEM_REFRACTIVITY>
56.24060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-3H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03763

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Methyl-2'-Deoxypseudouridine

$$$$


definition_checksum: de439abf4866fa187074bf783a536be8
format: sdf
definition:
  Mrv0541 02231217102D          

 11 11  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03764

> <SMILES>
COC1=CC(OO)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O4/c1-10-7-4-5(11-9)2-3-6(7)8/h2-4,8-9H,1H3

> <INCHI_KEY>
InChIKey=DNBCLSZROQUYQN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.396712297926527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
156.042258744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroperoxy-2-methoxyphenol

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
1.12748017

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MASS>
156.136

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.506756138155625

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.902398568365724

> <JCHEM_PKA_STRONGEST_BASIC>
-4.332861717729533

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
37.8332

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroperoxy-2-methoxyphenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03764

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Hydroperoxy-2-Methoxy-Phenol

$$$$


definition_checksum: 8644ba628e7b9c349867e33eca4bd194
format: sdf
definition:
  Mrv0541 02231217102D          

 21 22  0  0  1  0            999 V2000
    0.7145    6.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6119    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    1.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7376    3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091    4.0431    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161    3.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806    4.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  9  6  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03765

> <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7+,8+/m0/s1

> <INCHI_KEY>
InChIKey=YQUAKORMLHPSLZ-ZAKLUEHWSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
26.931721386492388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
323.051850951

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H14N3O8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S,5S)-2-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.98

> <JCHEM_LOGP>
-3.5103999501487166

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MASS>
323.1965

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.755991855436622

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7455278000299557

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6495845878113445

> <JCHEM_POLAR_SURFACE_AREA>
175.14

> <JCHEM_REFRACTIVITY>
65.4177

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03765

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cytidine-2'-Monophosphate

$$$$


definition_checksum: cc41ac31732041d17a2bf0e24718eafc
format: sdf
definition:
  Mrv0541 02231217102D          

  5  4  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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  5  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03766

> <SMILES>
CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)

> <INCHI_KEY>
InChIKey=XBDQKXXYIPTUBI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.244343415715552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
74.036779436

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H6O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propanoic acid

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
0.47719013266666654

> <ALOGPS_LOGS>
0.68

> <JCHEM_MASS>
74.0785

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7546711681673255

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
17.2706

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propanoic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03766

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Propanoic Acid

$$$$


name: BLN
definition_checksum: de9543a1ed984fbab52f97021c4bc8fb
format: sdf
definition:
BLN
  Mrv0541 02231217102D          

 31 32  0  0  0  0            999 V2000
   -1.4906   -1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8869   -2.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814   -2.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722   -1.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777   -1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980   -1.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740   -2.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851   -1.6085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888   -0.2356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943    0.3364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2924    1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851    1.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796    0.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2832    2.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3016    0.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1035   -0.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0670    1.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542    1.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2468    1.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    0.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2836   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0855    0.4508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6553    0.4984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
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  2  3  1  0  0  0  0
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  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  6  0  0  0
 11 12  1  0  0  0  0
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 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 29 18  1  1  0  0  0
 19 20  1  0  0  0  0
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 21 26  1  0  0  0  0
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 25 26  2  0  0  0  0
 27 28  3  0  0  0  0
 27 29  1  0  0  0  0
 29 31  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03767

> <SMILES>
[H][C@@](COCC1=CC=CC=C1)(NC(=O)[C@]([H])(CC(C)C)NC(=O)N1CCOCC1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C21H30N4O4/c1-16(2)12-19(24-21(27)25-8-10-28-11-9-25)20(26)23-18(13-22)15-29-14-17-6-4-3-5-7-17/h3-7,16,18-19H,8-12,14-15H2,1-2H3,(H,23,26)(H,24,27)/t18-,19+/m1/s1

> <INCHI_KEY>
InChIKey=LXEDKIMJQBOMSU-MOPGFXCFSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.439018192840464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
402.226705468

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H30N4O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(1R)-2-(benzyloxy)-1-cyanoethyl]-4-methyl-2-{[(morpholin-4-yl)carbonyl]amino}pentanamide

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
1.231671114333333

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MASS>
402.4873

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.147293933378126

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.197107684458354

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7114005995193287

> <JCHEM_POLAR_SURFACE_AREA>
103.69

> <JCHEM_REFRACTIVITY>
108.34350000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1R)-2-(benzyloxy)-1-cyanoethyl]-4-methyl-2-[(morpholin-4-yl)carbonylamino]pentanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03767

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Morpholine-4-Carboxylic Acid [1s-(2-Benzyloxy-1r-Cyano-Ethylcarbamoyl)-3-Methyl-Butyl]Amide

$$$$


definition_checksum: b5b711b7b8158bc7811ee33a788fcd5f
format: sdf
definition:
  Mrv0541 02231217102D          

 40 42  0  0  1  0            999 V2000
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 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 10 29  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  2  0  0  0  0
 12 31  1  0  0  0  0
  6 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03768

> <SMILES>
CC(C)CCN(C[C@@H](O)[C@@H]1CC2=CC=C(OCCCC(=O)N[C@@H](C(C)C)C(=O)N1)C=C2)S(=O)(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H43N3O6S/c1-21(2)16-17-33(40(37,38)25-9-6-5-7-10-25)20-27(34)26-19-23-12-14-24(15-13-23)39-18-8-11-28(35)32-29(22(3)4)30(36)31-26/h5-7,9-10,12-15,21-22,26-27,29,34H,8,11,16-20H2,1-4H3,(H,31,36)(H,32,35)/t26-,27+,29-/m0/s1

> <INCHI_KEY>
InChIKey=WRUVOSYKHXGAQN-GKRYNVPLSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
62.018505456303444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
573.287256813

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H43N3O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(8S,11S)-6,9-dioxo-8-(propan-2-yl)-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-hydroxy-N-(3-methylbutyl)-S-phenylethane-1-sulfonamido

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.522283994999998

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MASS>
573.744

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.372815325810283

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.96479212629631

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5281395102336489

> <JCHEM_POLAR_SURFACE_AREA>
125.03999999999999

> <JCHEM_REFRACTIVITY>
154.47689999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-N-(3-methylbutyl)-S-phenylethanesulfonamido

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03768

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[2-Hydroxy-2-(8-Isopropyl-6,9-Dioxo-2-Oxa-7,10-Diaza-Bicyclo[11.2.2]Heptadeca-1(16),13(17),14-Trien-11-Yl)-Ethyl]-N-(3-Methyl-Butyl)-Benzenesulfonamide,Inhibitor 3

$$$$


definition_checksum: f31efa6bbde147d981b2a8ae2e61c90d
format: sdf
definition:
  Mrv0541 02231217102D          

 18 19  0  0  1  0            999 V2000
   -0.8182    1.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661    1.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211    2.7147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    3.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379    3.1563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0929    2.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533    1.0441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603    1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    2.0361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    2.0361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2755    1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    2.4486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9899    3.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189    2.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03769

> <SMILES>
NC1=NC=NC2=C1N=CN2C[C@H](O)[C@@H](O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N5O4/c10-7-5-8(12-2-11-7)14(3-13-5)1-4(15)6(16)9(17)18/h2-4,6,15-16H,1H2,(H,17,18)(H2,10,11,12)/t4-,6+/m0/s1

> <INCHI_KEY>
InChIKey=LIEMBEWXEZJEEZ-UJURSFKZSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
22.980086166896005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
253.081103865

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11N5O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxybutanoic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-3.4221180535651374

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MASS>
253.2147

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.122482943284169

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2615056170267236

> <JCHEM_PKA_STRONGEST_BASIC>
5.130023834382913

> <JCHEM_POLAR_SURFACE_AREA>
147.38

> <JCHEM_REFRACTIVITY>
59.58070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-eritadenine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03769

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Eritadenine

$$$$


definition_checksum: 52b42d2d6f14dac81548001588e53150
format: sdf
definition:
  Mrv0541 02231217102D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03770

> <SMILES>
NC(=N)NO

> <INCHI_IDENTIFIER>
InChI=1S/CH5N3O/c2-1(3)4-5/h5H,(H4,2,3,4)

> <INCHI_KEY>
InChIKey=WFBHRSAKANVBKH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
6.452932466589415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
75.043261797

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CH5N3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxyguanidine

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-1.1751874089999998

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MASS>
75.0699

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.823463710915515

> <JCHEM_PKA_STRONGEST_BASIC>
10.51277361509189

> <JCHEM_POLAR_SURFACE_AREA>
82.13000000000001

> <JCHEM_REFRACTIVITY>
38.1162

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-hydroxyguanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03770

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Hydroxyguanidine

$$$$


definition_checksum: 5452264b6b5c950de5dbd4fad5ebb048
format: sdf
definition:
  Mrv0541 02231217102D          

 26 28  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933   -1.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -1.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4948   -1.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7498   -2.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5567   -2.6091    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.1977   -3.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3908   -2.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  2  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03771

> <SMILES>
CN(CC=C)C\C=C\COC1=CC2=C(C=C1)C(=CO2)C1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22BrNO2/c1-3-12-24(2)13-4-5-14-25-19-10-11-20-21(16-26-22(20)15-19)17-6-8-18(23)9-7-17/h3-11,15-16H,1,12-14H2,2H3/b5-4+

> <INCHI_KEY>
InChIKey=KCNKJCHARANTIP-SNAWJCMRSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
42.629168903341665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
411.0833916

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H22BrNO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2E)-4-{[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy}but-2-en-1-yl](methyl)(prop-2-en-1-yl)amine

> <ALOGPS_LOGP>
6.00

> <JCHEM_LOGP>
5.667785957333335

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MASS>
412.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.556584999516978

> <JCHEM_POLAR_SURFACE_AREA>
25.61

> <JCHEM_REFRACTIVITY>
111.62170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2E)-4-{[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy}but-2-en-1-yl](methyl)prop-2-en-1-ylamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03771

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Allyl-{4-[3-(4-Bromo-Phenyl)-Benzofuran-6-Yloxy]-but-2-Enyl}-Methyl-Amine

$$$$


name: DLG
definition_checksum: 7f1290a75d6f18cfd3b282fad1900269
format: sdf
definition:
DLG
  Mrv0541 02231217102D          

 21 21  0  0  0  0            999 V2000
   -0.9820    0.1327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9820   -0.6923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6965   -1.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110   -0.6923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4110    0.1327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1254    0.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2675    0.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2675   -1.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254   -1.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965    0.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254    1.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469    0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614    0.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759    0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903    0.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    0.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070    0.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070   -0.5909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110   -1.2763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9167   -0.1593    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  1  0  0  0
  1 10  1  0  0  0  0
  1 18  1  6  0  0  0
  2  3  1  0  0  0  0
  2  8  1  6  0  0  0
  2 19  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  1  0  0  0
  4 20  1  6  0  0  0
  5  6  1  1  0  0  0
  5 10  1  0  0  0  0
  5 21  1  6  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03772

> <SMILES>
[H][C@@]1(O)C[C@@]([H])(O)[C@]([H])(OCCCCCC)O[C@]1([H])CO

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O5/c1-2-3-4-5-6-16-12-10(15)7-9(14)11(8-13)17-12/h9-15H,2-8H2,1H3/t9-,10-,11-,12-/m1/s1

> <INCHI_KEY>
InChIKey=TXGXIVBQPNUSRY-DDHJBXDOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.889279299151188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
248.162373878

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H24O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,5R,6R)-2-(hexyloxy)-6-(hydroxymethyl)oxane-3,5-diol

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.6139183113333337

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MASS>
248.316

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.081192381822337

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.231920542766318

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978950975202011

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
62.653099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,5R,6R)-2-(hexyloxy)-6-(hydroxymethyl)oxane-3,5-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03772

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Hexyloxy-6-Hydroxymethyl-Tetrahydro-Pyran-3,5-Diol

$$$$


definition_checksum: f63c5985d7d5501b515c1b5c76535750
format: sdf
definition:
  Mrv0541 02231217102D          

 11 11  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03773

> <SMILES>
C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5-,6-/m0/s1

> <INCHI_KEY>
InChIKey=SHZGCJCMOBCMKK-QYESYBIKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.337944834198254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
164.068473494

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6S)-6-methyloxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-1.885629251333333

> <ALOGPS_LOGS>
0.70

> <JCHEM_MASS>
164.1565

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.724419195509512

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.30218058050956

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121738272477764

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
34.3797

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.27e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rhamnose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03773

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Deoxy-Alpha-D-Glucose

$$$$


definition_checksum: 5f9afdb0646eb48e81a6f209ae0da071
format: sdf
definition:
  Mrv0541 02231217102D          

  9  8  0  0  1  0            999 V2000
    4.6184    2.6664    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03774

> <SMILES>
[NH3+][C@@H](CCC=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/p+1/t4-/m0/s1

> <INCHI_KEY>
InChIKey=KABXUUFDPUOJMW-BYPYZUCNSA-O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.870119050278634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
132.066068191

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C5H10NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1-carboxy-4-oxobutan-1-aminium

> <ALOGPS_LOGP>
-1.15

> <JCHEM_LOGP>
-3.3526724741332563

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MASS>
132.1378

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.18411379271269

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.121741402533284

> <JCHEM_PKA_STRONGEST_BASIC>
9.113963651746964

> <JCHEM_POLAR_SURFACE_AREA>
82.00999999999999

> <JCHEM_REFRACTIVITY>
41.655100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glutamyl group

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03774

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glutamyl Group

$$$$


name: DTB
definition_checksum: 496b2d83dbf98dbf5a0e58dd25b1a698
format: sdf
definition:
DTB
  Mrv0541 02231217102D          

 17 17  0  0  0  0            999 V2000
   -2.4716   -0.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921   -0.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196    0.5047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659    0.1691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2521   -0.6514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0591   -0.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    0.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2631    0.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775    0.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6920    0.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065    0.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1209    0.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8354    0.5816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1209   -0.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1964    0.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070   -0.4421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  6  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
  5 17  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03775

> <SMILES>
[H][C@@]1(C)NC(=O)N[C@]1([H])CCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1

> <INCHI_KEY>
InChIKey=AUTOLBMXDDTRRT-JGVFFNPUSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.15226203645272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
214.131742452

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H18N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.7256986656666673

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MASS>
214.2615

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.825802330845217

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.634655499494166

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7681297551220103

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
54.398

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5S)-dethiobiotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03775

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Dethiobiotin

$$$$


definition_checksum: 005390322c14fe218f7e4c7583da04f9
format: sdf
definition:
  Mrv0541 02231217102D          

  5  4  0  0  1  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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  6  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03776

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m0/s1

> <INCHI_KEY>
InChIKey=BSABBBMNWQWLLU-VKHMYHEASA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.16024350715052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
74.036779436

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H6O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxypropanal

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-0.6304457703333334

> <ALOGPS_LOGS>
0.95

> <JCHEM_MASS>
74.0785

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.000927735442815

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2307254345910668

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
17.914400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.58e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lactaldehyde

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03776

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Lactaldehyde

> <SYNONYMS>
(2s)-2-Hydroxypropanal; (S)-lactaldehyde

$$$$


name: BI1
definition_checksum: 6b0c31ae61e0cd8412a217942e790871
format: sdf
definition:
BI1
  Mrv0541 02231217102D          

 31 35  0  0  0  0            999 V2000
   -3.1582   -2.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9033   -1.9144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553   -1.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963   -1.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344   -0.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794   -0.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2644    0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848    0.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4204    1.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355    2.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150    2.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794    1.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726    1.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726    2.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    2.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572    2.6427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422    1.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7672    1.9753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572    1.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122    0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968    0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113    0.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257    0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -0.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113   -0.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968   -0.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122   -0.8117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273   -0.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 31  2  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03777

> <SMILES>
CN(C)CCCN1C=C(C2=C1C=CC=C2)C1=C(C(=O)NC1=O)C1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31)

> <INCHI_KEY>
InChIKey=QMGUOJYZJKLOLH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
45.57449483050727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
412.189926032

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H24N4O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
2.5783369381812657

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MASS>
412.4837

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.044644966094946

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.989128112066046

> <JCHEM_PKA_STRONGEST_BASIC>
9.385702268616683

> <JCHEM_POLAR_SURFACE_AREA>
70.13

> <JCHEM_REFRACTIVITY>
122.2098

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.24e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03777

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Rbt205 Inhibitor

$$$$


definition_checksum: c084fadb6257386847ac0452b59fc957
format: sdf
definition:
  Mrv0541 02231217102D          

 23 24  0  0  1  0            999 V2000
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03779

> <SMILES>
N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6-,7-,8+,9+,10-,11-,12+/m0/s1

> <INCHI_KEY>
InChIKey=HEPUIGACZYVUCD-JPGQGNGZSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
31.672356036529923

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
341.132195961

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H23NO10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3s,4R,5S,6r)-6-{[(2R,3S,4S,5R,6S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol

> <ALOGPS_LOGP>
-2.81

> <JCHEM_LOGP>
-5.659727094333334

> <ALOGPS_LOGS>
0.05

> <JCHEM_MASS>
341.3117

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.755366603409957

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.250867384470688

> <JCHEM_PKA_STRONGEST_BASIC>
8.12572819649635

> <JCHEM_POLAR_SURFACE_AREA>
206.32

> <JCHEM_REFRACTIVITY>
69.8458

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.87e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3s,4R,5S,6r)-6-{[(2R,3S,4S,5R,6S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03779

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glucosaminyl-(Alpha-6)-D-Myo-Inositol

$$$$


definition_checksum: e0e24bd8e524f0d1e5dcb7ee7700753a
format: sdf
definition:
  Mrv0541 02231217102D          

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03780

> <SMILES>
NC1=NC2=CC=CC=C2C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7N3O/c9-8-10-6-4-2-1-3-5(6)7(12)11-8/h1-4H,(H3,9,10,11,12)

> <INCHI_KEY>
InChIKey=SDTFBAXSPXZDKC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.706292864286326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
161.058911861

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H7N3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
0.4970616343333333

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MASS>
161.1607

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.41850000959405

> <JCHEM_PKA_STRONGEST_BASIC>
5.792714815495852

> <JCHEM_POLAR_SURFACE_AREA>
67.47999999999999

> <JCHEM_REFRACTIVITY>
46.188700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoquinazoline-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03780

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Aminoquinazolin-4(3h)-One

$$$$


name: D1L
definition_checksum: 09b4e14d78444dc3bd9144f28c0f4932
format: sdf
definition:
D1L
  Mrv0541 02231217102D          

 22 23  0  0  0  0            999 V2000
   -0.5074    3.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071    2.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215    3.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071    2.1016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5074    1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215    1.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215    0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360    0.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360   -0.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071    0.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071   -0.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215   -0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215   -1.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071   -2.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071   -2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074   -3.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219   -2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364   -3.2609    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219   -2.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074   -1.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074   -0.7859    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986    2.3935    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  6  0  0  0
  4  6  1  0  0  0  0
  4 22  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  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 19  1  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>
DB03781

> <SMILES>
[H][C@](C)(OC1=CC=C(OC2=CC=C(Cl)C=C2Cl)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H12Cl2O4/c1-9(15(18)19)20-11-3-5-12(6-4-11)21-14-7-2-10(16)8-13(14)17/h2-9H,1H3,(H,18,19)/t9-/m1/s1

> <INCHI_KEY>
InChIKey=OOLBCHYXZDXLDS-SECBINFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.566604407435534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
326.011264286

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H12Cl2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
4.570698636666666

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MASS>
327.159

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9170185905023054

> <JCHEM_PKA_STRONGEST_BASIC>
-4.893383957743761

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
78.95010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03781

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[4-(2,4-Dichlorophenoxy)Phenoxy]Propanoic Acid

$$$$


name: AGB
definition_checksum: 57967e417fa6c4a04df654eae0a194ff
format: sdf
definition:
AGB
  Mrv0541 02231217112D          

 28 31  0  0  0  0            999 V2000
   -2.8030   -0.3775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5384   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030    0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890    0.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890    0.0391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3535    1.1602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3535   -0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179    0.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179    0.0391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5587    0.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2389    0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203   -0.1719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550    1.2096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402    0.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539   -0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    0.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192    1.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3168    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329    0.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514   -0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3305   -0.0561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442   -1.0633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9651   -1.4376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033   -0.9262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6535    0.1884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3535    1.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  8 10  1  0  0  0  0
  1 26  1  1  0  0  0
  2  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  7  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  6  0  0  0
  5  6  1  0  0  0  0
  7 28  1  1  0  0  0
  1  4  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  6  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03782

> <SMILES>
[H]C12CC3([H])CC([H])(C1)CC(C2)(C3)NC(=O)NCC1=CC=C(NC(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H27N5O/c20-17(21)23-16-3-1-12(2-4-16)11-22-18(25)24-19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15H,5-11H2,(H4,20,21,23)(H2,22,24,25)/t13-,14+,15-,19-

> <INCHI_KEY>
InChIKey=YQPLKJCBEOVDBS-CSVIQDERSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.28613402068844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
341.221560511

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H27N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(adamantan-1-yl)-1-[(4-carbamimidamidophenyl)methyl]urea

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.8733908143333324

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MASS>
341.4506

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.93836006223681

> <JCHEM_PKA_STRONGEST_BASIC>
10.339290519672446

> <JCHEM_POLAR_SURFACE_AREA>
103.02999999999999

> <JCHEM_REFRACTIVITY>
109.2992

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(adamantan-1-yl)-1-[(4-carbamimidamidophenyl)methyl]urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03782

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(1-Adamantyl)-N'-(4-Guanidinobenzyl)Urea

$$$$


definition_checksum: 2520b87b3e84990228ba92c6c142fbca
format: sdf
definition:
  Mrv0541 02231217112D          

 20 19  0  0  0  0            999 V2000
   -4.1467    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03784

> <SMILES>
CCCCCCCC\C=C\CCCCCCCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9+

> <INCHI_KEY>
InChIKey=FATBGEAMYMYZAF-MDZDMXLPSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
38.00328787453056

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
281.271864747

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H35NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9E)-octadec-9-enamide

> <ALOGPS_LOGP>
7.19

> <JCHEM_LOGP>
5.976855837333334

> <ALOGPS_LOGS>
-6.59

> <JCHEM_MASS>
281.4766

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.920466133717532

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5790839094389891

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
89.22439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.31e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
elaidoylamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03784

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Elaidoylamide

$$$$


name: LVA
definition_checksum: 98bc634fe79e2d24a85d9ff76bda4f4f
format: sdf
definition:
LVA
  Mrv0541 02231217112D          

 38 39  0  0  0  0            999 V2000
    3.8942    0.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -0.3072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642    1.5637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938   -0.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265   -0.4632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869    1.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    0.0046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0468    2.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5067    0.4723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6242    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366    1.8755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9666    1.0959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2739    0.4723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8569    0.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366   -0.3072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1136    0.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4638    0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767   -0.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966    2.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140    1.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869   -0.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1270   -1.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565   -1.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537   -1.3986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6966   -1.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -2.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572   -1.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338   -2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414   -0.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333    0.3620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    2.4273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983    0.6428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917    0.0309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265   -0.0232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603   -0.6646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714   -1.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
 14  2  1  6  0  0  0
  3 11  2  0  0  0  0
  8  4  1  6  0  0  0
 16  5  1  1  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  2  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 31  1  1  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  6  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  6  0  0  0
 12 33  1  1  0  0  0
 13 19  1  6  0  0  0
 13 34  1  1  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 35  1  1  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  6  0  0  0
 17 19  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 37  1  6  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  6  0  0  0
 26 38  1  6  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03785

> <SMILES>
[H][C@@](O)(CC[C@@]1([H])[C@@]([H])(C)C=CC2=C[C@]([H])(C)C[C@]([H])(OC(=O)[C@@]([H])(C)CC)[C@]12[H])C[C@@]([H])(O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O6/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28)/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1

> <INCHI_KEY>
InChIKey=QLJODMDSTUBWDW-BXMDZJJMSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.46317076360109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
422.266838948

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H38O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.237715789666665

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MASS>
422.5549

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.890242521747759

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.212298804304482

> <JCHEM_PKA_STRONGEST_BASIC>
-2.721465066718528

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
116.67459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03785

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3r,5r)-7-((1r,2r,6s,8r,8as)-2,6-Dimethyl-8-{[(2r)-2-Methylbutanoyl]Oxy}-1,2,6,7,8,8a-Hexahydronaphthalen-1-Yl)-3,5-Dihydroxyheptanoic Acid

$$$$


definition_checksum: b1c54aaba8aecf527baec83cbb3237c1
format: sdf
definition:
  Mrv0541 02231217112D          

 22 23  0  0  1  0            999 V2000
    1.3222    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    7.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    5.5902    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    5.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216    6.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966    4.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1331    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    2.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    3.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 12 21  2  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03787

> <SMILES>
CC1=NC=C(COP(O)(O)=O)C(CN[C@@H]2CONC2=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,9,13,15H,3-5H2,1H3,(H,14,16)(H2,17,18,19)/t9-/m1/s1

> <INCHI_KEY>
InChIKey=NNRZSZJOQKAGTO-SECBINFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
29.33472714553603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
333.072586393

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H16N3O7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-hydroxy-6-methyl-4-({[(4R)-3-oxo-1,2-oxazolidin-4-yl]amino}methyl)pyridin-3-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.38

> <JCHEM_LOGP>
-3.3569036101481307

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MASS>
333.2344

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.36578111936986

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7413962069711855

> <JCHEM_PKA_STRONGEST_BASIC>
7.988637265720853

> <JCHEM_POLAR_SURFACE_AREA>
150.24

> <JCHEM_REFRACTIVITY>
73.3403

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-hydroxy-6-methyl-4-({[(4R)-3-oxo-1,2-oxazolidin-4-yl]amino}methyl)pyridin-3-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03787

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Pyridoxyl-N,O-Cycloserylamide-5-Monophosphate

$$$$


definition_checksum: c8698465fb8f61f3aab6ba4d4214176e
format: sdf
definition:
  Mrv0541 02231217112D          

 28 30  0  0  0  0            999 V2000
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  2  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
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 20 28  2  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03788

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O4/c1-16-10-21(28-15-24(26)27)11-17(2)22(16)14-19-8-9-23(25)20(13-19)12-18-6-4-3-5-7-18/h3-11,13,25H,12,14-15H2,1-2H3,(H,26,27)

> <INCHI_KEY>
InChIKey=JYHIGYLGYNCMGI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.06998190521563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
376.167459256

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H24O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy}acetic acid

> <ALOGPS_LOGP>
5.21

> <JCHEM_LOGP>
6.200423369666667

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MASS>
376.445

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.215609603934618

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.915188161053081

> <JCHEM_PKA_STRONGEST_BASIC>
-4.884769581890522

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
110.1435

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03788

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
GC-24

$$$$


definition_checksum: ceb65f20a43d9740f857e0d49fc35e23
format: sdf
definition:
  Mrv0541 02231217112D          

  7  7  0  0  0  0            999 V2000
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03789

> <SMILES>
CN1C=C[NH+]=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C5H8N2/c1-5-6-3-4-7(5)2/h3-4H,1-2H3/p+1

> <INCHI_KEY>
InChIKey=GIWQSPITLQVMSG-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.051730785651856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
97.076573298

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C5H9N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dimethyl-1H-imidazol-3-ium

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
0.20151658933333344

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MASS>
97.1384

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.376358125016429

> <JCHEM_POLAR_SURFACE_AREA>
19.07

> <JCHEM_REFRACTIVITY>
39.1624

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethylimidazol-1-ium

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03789

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,3-Dimethylimidazolium Ion

$$$$


definition_checksum: ed6fc2d3fea226f1991c979388812416
format: sdf
definition:
  Mrv0541 02231217112D          

 11 10  0  0  1  0            999 V2000
    1.7605    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03790

> <SMILES>
CS(=O)(=O)CC[C@@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1

> <INCHI_KEY>
InChIKey=UCUNFLYVYCGDHP-SCSAIBSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.747229118085986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
181.040878535

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11NO4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-4-methanesulfonylbutanoic acid

> <ALOGPS_LOGP>
-3.17

> <JCHEM_LOGP>
-4.458130728269783

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MASS>
181.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5450527697838594

> <JCHEM_PKA_STRONGEST_BASIC>
8.689360816923253

> <JCHEM_POLAR_SURFACE_AREA>
97.46000000000001

> <JCHEM_REFRACTIVITY>
39.0951

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-dioxymethionine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03790

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Dioxymethionine

$$$$


definition_checksum: 4ed9b6360f1cf885a5b964771b697702
format: sdf
definition:
  Mrv0541 02231217112D          

 41 44  0  0  1  0            999 V2000
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 16 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
  9 41  2  0  0  0  0
  5 41  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03791

> <SMILES>
OC(=O)CC1=CC=CC(OCCCN(C[C@@H](C2CCCCC2)C2=CC=CC=C2)CC2=CC=CC(=C2Cl)C(F)(F)F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H37ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1,3-4,7-8,10-12,15-17,20,26,29H,2,5-6,9,13-14,18-19,21-23H2,(H,39,40)/t29-/m1/s1

> <INCHI_KEY>
InChIKey=AVXMWVZLCQSTKR-GDLZYMKVSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
60.58086784017679

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
587.241406377

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H37ClF3NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3-[3-({[2-chloro-3-(trifluoromethyl)phenyl]methyl}[(2S)-2-cyclohexyl-2-phenylethyl]amino)propoxy]phenyl}acetic acid

> <ALOGPS_LOGP>
7.70

> <JCHEM_LOGP>
5.986903422964215

> <ALOGPS_LOGS>
-6.91

> <JCHEM_MASS>
588.1

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8771822877129725

> <JCHEM_PKA_STRONGEST_BASIC>
8.743839223112667

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
157.094

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.30e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3-[3-({[2-chloro-3-(trifluoromethyl)phenyl]methyl}[(2S)-2-cyclohexyl-2-phenylethyl]amino)propoxy]phenyl}acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03791

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3-{3-[[2-Chloro-3-(Trifluoromethyl)Benzyl](2,2-Diphenylethyl)Amino]Propoxy}Phenyl)Acetic Acid

$$$$


definition_checksum: d3264222d39eddc47aa65dc779949852
format: sdf
definition:
  Mrv0541 02231217112D          

  9  9  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03792

> <SMILES>
NC1=CNC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H5N3O2/c5-2-1-6-4(9)7-3(2)8/h1H,5H2,(H2,6,7,8,9)

> <INCHI_KEY>
InChIKey=BISHACNKZIBDFM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.737739732155955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
127.038176419

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H5N3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-1.58

> <JCHEM_LOGP>
-1.7392962589999996

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MASS>
127.1014

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.491352129718276

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.536268514287723

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4372316570882475

> <JCHEM_POLAR_SURFACE_AREA>
84.22

> <JCHEM_REFRACTIVITY>
29.594200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-1,3-dihydropyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03792

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Amino-1h-Pyrimidine-2,4-Dione

$$$$


definition_checksum: eb5b7fe691bf8fb963ffd99893b4beb4
format: sdf
definition:
  Mrv0541 02231217112D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  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
  4  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03793

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

> <INCHI_KEY>
InChIKey=WPYMKLBDIGXBTP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.9730827399583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
122.036779436

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H6O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzoic acid

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.630828724

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MASS>
122.1213

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.07523327743486

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
33.3142

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzoic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03793

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Benzoic Acid

$$$$


definition_checksum: cf20bf62acd62578f8bdf6f4c0381670
format: sdf
definition:
  Mrv0541 02231217112D          

  9  8  0  0  1  0            999 V2000
    1.5395   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03794

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H4F3NO2/c4-3(5,6)1(7)2(8)9/h1H,7H2,(H,8,9)/t1-/m1/s1

> <INCHI_KEY>
InChIKey=HMJQKIDUCWWIBW-PVQJCKRUSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
8.842911930793495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
143.019412992

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H4F3NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3,3,3-trifluoropropanoic acid

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-1.668207423784289

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MASS>
143.0646

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.404104368382676

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0226964418701225

> <JCHEM_PKA_STRONGEST_BASIC>
4.728384461775935

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
21.1988

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trifluoroalanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03794

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Trifluoroalanine

$$$$


definition_checksum: f96c52af93522cf96bd8fc55534f340e
format: sdf
definition:
  Mrv0541 02231217112D          

 10  9  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03795

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)

> <INCHI_KEY>
InChIKey=PKVVTUWHANFMQC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.833096792405735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
146.057908808

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-3,3-dimethyl-2-oxobutanoic acid

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
0.5846392240000005

> <ALOGPS_LOGS>
-0.13

> <JCHEM_MASS>
146.1412

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.980989916536032

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.245393682919492

> <JCHEM_PKA_STRONGEST_BASIC>
-2.820508568337858

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
33.4668

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-dehydropantoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03795

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Dehydropantoate

$$$$


definition_checksum: b77d5a0a8f144cc5e53c0e3cec55aa59
format: sdf
definition:
  Mrv0541 02231217112D          

 18 17  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03796

> <SMILES>
CCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)

> <INCHI_KEY>
InChIKey=IPCSVZSSVZVIGE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.35684664668412

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
256.240230268

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H32O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexadecanoic acid

> <ALOGPS_LOGP>
7.23

> <JCHEM_LOGP>
6.256582777666667

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MASS>
256.4241

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
77.08359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
palmitic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03796

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Palmitic Acid

> <SYNONYMS>
1-Pentadecanecarboxylic acid; Hexadecanoic acid; Hexadecoic acid

$$$$


definition_checksum: fa4b7c279df5c3ff7d5af7837d807da2
format: sdf
definition:
  Mrv0541 02231217112D          

 43 47  0  0  1  0            999 V2000
  -12.6566    0.4585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8361    0.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3512    1.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6868    1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2018    2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3814    2.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0458    1.6209    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  -10.5307    0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2253    1.5347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6733    2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9196    1.8122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2052    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4907    1.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762    2.2247    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3637    1.5103    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.1887    2.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617    2.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473    2.2247    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7598    1.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348    2.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328    1.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    1.8122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4502    2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    1.5347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3106    0.8202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9751    0.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    0.9917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7307    0.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777    1.6209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    1.3434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    2.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    2.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    3.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    3.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389    3.5616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    2.6054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0059    0.9917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3928    0.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8128    0.8202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1484    0.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  9  7  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  6  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  1  0  0  0
 25 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 11 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
  9 42  1  0  0  0  0
 42 43  1  1  0  0  0
M  CHG  2   7   1  15  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03797

> <SMILES>
NCC1=CC=C[N+](=C1)[C@@H]1O[C@@H](CO[P@]([O-])(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H29N7O13P2/c22-4-10-2-1-3-27(5-10)20-16(31)14(29)11(39-20)6-37-42(33,34)41-43(35,36)38-7-12-15(30)17(32)21(40-12)28-9-26-13-18(23)24-8-25-19(13)28/h1-3,5,8-9,11-12,14-17,20-21,29-32H,4,6-7,22H2,(H3-,23,24,25,33,34,35,36)/t11-,12-,14-,15-,16+,17+,20+,21+/m0/s1

> <INCHI_KEY>
InChIKey=HMCRLFVYYFBZEZ-OQSIOIOUSA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
57.388845909602715

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
649.129857073

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H29N7O13P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4R,5S)-5-({[(S)-({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-(aminomethyl)-1$l^{5}-pyridin-1-ylium

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-13.504703490572838

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MASS>
649.4416

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.6710238193820897

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8574242024178576

> <JCHEM_PKA_STRONGEST_BASIC>
8.488735100819795

> <JCHEM_POLAR_SURFACE_AREA>
304.02

> <JCHEM_REFRACTIVITY>
140.27020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(aminomethyl)-1-[(2R,3R,4R,5S)-5-({[(S)-([(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-1$l^{5}-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03797

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Aminomethyl-Pyridinium-Adenine-Dinucleotide

$$$$


definition_checksum: a3ce844e87cf1eb1a07eadb9b9297d0d
format: sdf
definition:
  Mrv0541 02231217112D          

 20 21  0  0  1  0            999 V2000
    0.7145    6.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6119    1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    1.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    0.9479    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733    0.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558    1.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209    0.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  9  6  1  1  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
 13 14  1  6  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  1  0  0  0  0
 16 19  2  0  0  0  0
 13 20  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03798

> <SMILES>
NC1=NC(=O)N(C=C1)[C@H]1C[C@@H](O)[C@H](COP(O)(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8-/m1/s1

> <INCHI_KEY>
InChIKey=NCMVOABPESMRCP-GKROBHDKSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
26.195192701983288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
307.056936329

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H14N3O7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.13

> <JCHEM_LOGP>
-2.630085897714894

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MASS>
307.1971

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.258577993915426

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2561881278792466

> <JCHEM_PKA_STRONGEST_BASIC>
-0.12082886353096922

> <JCHEM_POLAR_SURFACE_AREA>
154.91

> <JCHEM_REFRACTIVITY>
63.907000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03798

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-Deoxycytidine-5'-Monophosphate

$$$$


definition_checksum: 7616181ad350fe9ec2c2ab621d003dde
format: sdf
definition:
  Mrv0541 02231217112D          

 12 11  0  0  1  0            999 V2000
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    2.2539    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    2.5559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03799

> <SMILES>
N[C@@H](CCSC(F)(F)F)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8F3NO2S/c6-5(7,8)12-2-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)/t3-/m0/s1

> <INCHI_KEY>
InChIKey=YLJLTSVBCXYTQK-VKHMYHEASA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.8544078718297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
203.02278381

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H8F3NO2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-[(trifluoromethyl)sulfanyl]butanoic acid

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-0.8494105879086722

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MASS>
203.183

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5931905190628095

> <JCHEM_PKA_STRONGEST_BASIC>
9.502159742294687

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
37.812599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trifluoromethionine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03799

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Trifluoromethionine

$$$$


definition_checksum: ed25f95dff2630220843db9e52c09474
format: sdf
definition:
  Mrv0541 02231217112D          

 20 21  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784   -0.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487   -1.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    0.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  4 13  1  6  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 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03800

> <SMILES>
O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

> <INCHI_KEY>
InChIKey=JSRLJPSBLDHEIO-SHYZEUOFSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
25.86153720779655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
308.040951914

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13N2O8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.42

> <JCHEM_LOGP>
-1.6381701099999995

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MASS>
308.1819

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.258419473521287

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.232757608087275

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240343942911336

> <JCHEM_POLAR_SURFACE_AREA>
145.63

> <JCHEM_REFRACTIVITY>
61.927800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03800

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-deoxyuridylic acid

$$$$


definition_checksum: a8c9a7a68cbf5f789a532454a2c180d9
format: sdf
definition:
  Mrv0541 02231217112D          

 13 12  0  0  1  0            999 V2000
    7.2849    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03801

> <SMILES>
N[C@@H](CCCCNC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O4/c8-5(6(10)11)3-1-2-4-9-7(12)13/h5,9H,1-4,8H2,(H,10,11)(H,12,13)/t5-/m0/s1

> <INCHI_KEY>
InChIKey=PWIKLEYMFKCERQ-YFKPBYRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.147054323602127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
190.095356946

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-6-(carboxyamino)hexanoic acid

> <ALOGPS_LOGP>
-3.29

> <JCHEM_LOGP>
-2.750756374757065

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MASS>
190.1971

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.19400523573113

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1427458995651767

> <JCHEM_PKA_STRONGEST_BASIC>
9.526532961064564

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
44.107800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lysine nz-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03801

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Lysine Nz-Carboxylic Acid

$$$$


definition_checksum: 65702f4c0c36b407008980338fe517e0
format: sdf
definition:
  Mrv0541 02231217112D          

 33 38  0  0  1  0            999 V2000
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  6 18  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 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  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  6  0  0  0
 24 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03802

> <SMILES>
OC1=CC=C2[C@H](N(CCC2=C1)C1=CC=CC=C1)C1=CC=C(C=C1)N1CCN2CCCC[C@@H]2C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H33N3O/c33-27-13-14-28-23(20-27)15-17-32(25-6-2-1-3-7-25)29(28)22-9-11-24(12-10-22)31-19-18-30-16-5-4-8-26(30)21-31/h1-3,6-7,9-14,20,26,29,33H,4-5,8,15-19,21H2/t26-,29-/m1/s1

> <INCHI_KEY>
InChIKey=ZGHFWBDHZZKWSI-GGXMVOPNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
51.4781357359326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
439.262362693

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H33N3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-1-{4-[(9aR)-octahydro-1H-pyrido[1,2-a]piperazin-2-yl]phenyl}-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol

> <ALOGPS_LOGP>
5.82

> <JCHEM_LOGP>
5.979662240499051

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MASS>
439.5918

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.581995127060155

> <JCHEM_PKA_STRONGEST_BASIC>
8.408775747350997

> <JCHEM_POLAR_SURFACE_AREA>
29.950000000000003

> <JCHEM_REFRACTIVITY>
136.96339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-{4-[(9aR)-octahydropyrido[1,2-a]piperazin-2-yl]phenyl}-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03802

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[4-(Octahydro-Pyrido[1,2-a]Pyrazin-2-Yl)-Phenyl]-2-Phenyl-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol

$$$$


definition_checksum: ba027e0150c946f141b9d09d67eec5a9
format: sdf
definition:
  Mrv0541 02231217112D          

 56 59  0  0  1  0            999 V2000
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
  4 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 51 56  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03803

> <SMILES>
CC(C)[C@@H](NC(=O)[C@@H](OCC1=CC=CC=C1)[C@@H](O)[C@H](O)[C@@H](OCC1=CC=CC=C1)C(=O)N[C@H](C(C)C)C(=O)NCC1=CC=CC=N1)C(=O)NCC1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C42H52N6O8/c1-27(2)33(39(51)45-23-31-19-11-13-21-43-31)47-41(53)37(55-25-29-15-7-5-8-16-29)35(49)36(50)38(56-26-30-17-9-6-10-18-30)42(54)48-34(28(3)4)40(52)46-24-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37-,38+/m1/s1

> <INCHI_KEY>
InChIKey=SVFLQOLSPWURCD-MJVPYHJASA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
82.66821606725625

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
768.38466267

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C42H52N6O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N'-bis[(1R)-2-methyl-1-[(pyridin-2-ylmethyl)carbamoyl]propyl]hexanediamide

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
2.357693982666668

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MASS>
768.8977

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.074950204794417

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.565123504179368

> <JCHEM_PKA_STRONGEST_BASIC>
4.443414131897229

> <JCHEM_POLAR_SURFACE_AREA>
201.10000000000002

> <JCHEM_REFRACTIVITY>
206.75680000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
inhibitor msa367

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03803

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Inhibitor Msa367

$$$$


name: BTD
definition_checksum: 512ee57b4bf3da598cb96d0155b948a1
format: sdf
definition:
BTD
  Mrv0541 02231217112D          

 25 27  0  0  0  0            999 V2000
   -1.9018    2.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874    2.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874    1.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5199    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749    0.0404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2899   -0.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305   -0.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255   -1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -1.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1406   -2.0481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799   -1.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648   -2.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155   -1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359   -1.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0554   -0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416   -1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   -1.7351    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8561   -1.8120    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8548    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6394    1.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6671    1.5751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981    0.1318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462    1.4018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5 20  1  0  0  0  0
  5 24  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  2  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  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 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 25  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03804

> <SMILES>
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])CO)N1C=C(C2=CC=C(Br)S2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H13BrN2O5S/c14-10-2-1-9(22-10)6-4-16(13(20)15-12(6)19)11-3-7(18)8(5-17)21-11/h1-2,4,7-8,11,17-18H,3,5H2,(H,15,19,20)/t7-,8+,11+/m0/s1

> <INCHI_KEY>
InChIKey=IGUZFFOBAZCVRK-VAOFZXAKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.168487965115844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
387.972854873

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H13BrN2O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(5-bromothiophen-2-yl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
1.0011136866666666

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MASS>
389.222

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.907888015117582

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.290804924537818

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978083590530793

> <JCHEM_POLAR_SURFACE_AREA>
99.10000000000001

> <JCHEM_REFRACTIVITY>
79.17960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(5-bromothiophen-2-yl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03804

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Bromothienyldeoxyuridine

$$$$


name: A26
definition_checksum: 6ba18b809baf32d98de6b9c8cdfa7ef1
format: sdf
definition:
A26
  Mrv0541 02231217112D          

 21 21  0  0  0  0            999 V2000
   -0.6729   -0.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874   -1.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019   -0.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019    0.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874    0.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6729    0.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163   -1.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5308   -1.4687    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038   -1.7707    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2288   -0.3417    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415    0.5938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560    0.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705    0.5938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4705    1.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850    0.1813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8994    0.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850   -0.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560   -0.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705    2.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    0.8858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850    0.7652    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
  3  7  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  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 13 20  1  1  0  0  0
 14 19  3  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 15 21  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03805

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H11F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,7,10,18H,1H3,(H,17,19)/t7-,10-/m1/s1

> <INCHI_KEY>
InChIKey=YODXEQNROKSLLQ-GMSGAONNSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.61255283561889

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
272.077262221

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H11F3N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]butanamide

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
1.7177721240000001

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MASS>
272.2231

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.063171857374794

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.04897593502933

> <JCHEM_PKA_STRONGEST_BASIC>
-3.065096609171502

> <JCHEM_POLAR_SURFACE_AREA>
73.12

> <JCHEM_REFRACTIVITY>
62.9861

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]butanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03805

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Antiproliferative Agent A771726

$$$$


name: 6DE
definition_checksum: e95a4f0033f0c7a1e713778b609c80cd
format: sdf
definition:
6DE
  Mrv0541 02231217122D          

 19 20  0  0  0  0            999 V2000
    0.6827    1.7257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318    1.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463    1.7257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463    2.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4607    2.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318    0.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356    0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203    0.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992    0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839    0.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443   -0.7813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807   -0.7813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656   -1.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861   -1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217   -0.6088    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -2.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8355   -2.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -2.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301   -2.2024    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  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  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
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03807

> <SMILES>
CCOC(=O)C1=C(C)N(N=C1C)C1=C(Cl)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H15ClN2O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-8-6-5-7-11(12)15/h5-8H,4H2,1-3H3

> <INCHI_KEY>
InChIKey=XQCKNCFQOJFQFK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.22091625924378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
278.082205441

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H15ClN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 1-(2-chlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.354325409333334

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MASS>
278.734

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.9731612538243355

> <JCHEM_POLAR_SURFACE_AREA>
44.12

> <JCHEM_REFRACTIVITY>
75.73960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 1-(2-chlorophenyl)-3,5-dimethylpyrazole-4-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03807

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(2-Chlorophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester

$$$$


name: DID
definition_checksum: ecf6dcb6ce7902b660b947f74cd0b4b9
format: sdf
definition:
DID
  Mrv0541 02231217122D          

 26 27  0  0  0  0            999 V2000
   -4.6558    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6558    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3702    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0847    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3702    2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3468   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3468   -2.2688    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
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03808

> <SMILES>
NC(=N)C1=CC=C(OCCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N4O2/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24)

> <INCHI_KEY>
InChIKey=OQLKNTOKMBVBKV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.848683509074675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
354.205576096

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H26N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[6-(4-carbamimidoylphenoxy)hexyl]oxy}benzene-1-carboximidamide

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
2.7670208460000003

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MASS>
354.446

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.127523865049692

> <JCHEM_POLAR_SURFACE_AREA>
118.20000000000002

> <JCHEM_REFRACTIVITY>
125.13040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexamidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03808

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4,4'[1,6-Hexanediylbis(Oxy)]Bisbenzenecarboximidamide

$$$$


name: PU5
definition_checksum: f02c7852db2df990fdfdb470b74a6cbb
format: sdf
definition:
PU5
  Mrv0541 02231217122D          

 23 25  0  0  0  0            999 V2000
    1.4813    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842    1.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871   -0.3722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862   -0.2146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4228   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007   -1.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862   -2.6896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871   -1.7071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4228    0.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353   -0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603   -0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353    1.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603    1.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728    0.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978    0.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103   -0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03809

> <SMILES>
CCCCN1C(CC2=CC=CC(OC)=C2)=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N5O/c1-3-4-8-22-14(10-12-6-5-7-13(9-12)23-2)21-15-16(18)19-11-20-17(15)22/h5-7,9,11H,3-4,8,10H2,1-2H3,(H2,18,19,20)

> <INCHI_KEY>
InChIKey=BWLWUGBHOXIUBP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.48812651911753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
311.174610319

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-butyl-8-[(3-methoxyphenyl)methyl]-9H-purin-6-amine

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.816295635

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MASS>
311.3815

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.595689979536427

> <JCHEM_PKA_STRONGEST_BASIC>
5.065531509914042

> <JCHEM_POLAR_SURFACE_AREA>
78.85000000000001

> <JCHEM_REFRACTIVITY>
90.99539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-butyl-8-[(3-methoxyphenyl)methyl]purin-6-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03809

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-Butyl-8-(3-Methoxybenzyl)-9h-Purin-6-Amine

$$$$


definition_checksum: 9b8ac65edf20bf0d722c6363638d4f5b
format: sdf
definition:
  Mrv0541 02231217122D          

 11 10  0  0  1  0            999 V2000
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03810

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO4/c1-3(2-4(8)9)5(7)6(10)11/h3,5H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,5+/m0/s1

> <INCHI_KEY>
InChIKey=FHJNAFIJPFGZRI-WVZVXSGGSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.980393551757668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
161.068807845

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H11NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2-amino-3-methylpentanedioic acid

> <ALOGPS_LOGP>
-3.30

> <JCHEM_LOGP>
-2.880448095742066

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MASS>
161.1558

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.389048516567919

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0174648875913266

> <JCHEM_PKA_STRONGEST_BASIC>
9.600715234643976

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
35.7593

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-2-amino-3-methylpentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03810

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3r)-3-Methyl-L-Glutamic Acid

$$$$


definition_checksum: db1ec14a157512f5ed602639f5167c91
format: sdf
definition:
  Mrv0541 02231217122D          

 10 10  0  0  1  0            999 V2000
   -0.8612    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  4  8  4  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  CHG  1   8   1
M  STY  1   1 DAT
M  SAL   1  1   8
M  SDT   1 MRV_IMPLICIT_H                                        
M  SDD   1     0.0000    0.0000    DR    ALL  0       0  
M  SED   1 IMPL_H1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03811

> <SMILES>
N[C@H](Cc1cnc[nH+]1)C=O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.765627698156942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
139.074561925

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C6H9N3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(2R)-2-amino-3-oxopropyl]imidazol-1-ium

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-1.303562440333333

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MASS>
139.1552

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.608333491864347

> <JCHEM_PKA_STRONGEST_BASIC>
7.383254696379027

> <JCHEM_POLAR_SURFACE_AREA>
70.12

> <JCHEM_REFRACTIVITY>
36.8174

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
histidinol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03811

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Histidinol

$$$$


definition_checksum: 5e96c6206a9dca74756e61275a850267
format: sdf
definition:
  Mrv0541 02231217122D          

 29 30  0  0  1  0            999 V2000
   -3.9808   -5.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603   -5.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248   -4.9169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3097   -4.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043   -4.8307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5194   -5.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -4.0770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1537   -3.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483   -3.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127   -3.2371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943   -3.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -3.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805   -2.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384   -2.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529   -1.8326    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673   -1.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3654   -2.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404   -1.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732   -1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252   -2.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322   -2.3511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871   -1.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941   -1.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351   -0.9534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -1.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761   -0.5118    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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  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
 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
 18 21  2  0  0  0  0
 13 22  1  0  0  0  0
 22 23  2  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03812

> <SMILES>
OC[C@@H](O)[C@H](O)[C@@H](O)CN1C(=O)N(CCCOP(O)(O)=O)C2=C1NC(=O)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N4O11P/c18-5-7(20)9(21)6(19)4-17-10-8(11(22)15-12(23)14-10)16(13(17)24)2-1-3-28-29(25,26)27/h6-7,9,18-21H,1-5H2,(H2,25,26,27)(H2,14,15,22,23)/t6-,7+,9+/m0/s1

> <INCHI_KEY>
InChIKey=KPHFGOGGKPGLTM-LKEWCRSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
38.94181507026803

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
440.094444046

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H21N4O11P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-{2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-2,3,6,7,8,9-hexahydro-1H-purin-7-yl}propoxy)phosphonic acid

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-4.431655946666666

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MASS>
440.2998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.767468397869223

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7637763100072497

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9741788129840154

> <JCHEM_POLAR_SURFACE_AREA>
229.42999999999995

> <JCHEM_REFRACTIVITY>
101.63239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1,3-dihydropurin-7-yl}propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03812

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{2,6,8-Trioxo-9-[(2s,3r,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Propyl Dihydrogen Phosphate

$$$$


name: DAC
definition_checksum: 0c6b6778ea0481b3b7d5384b54bc36c5
format: sdf
definition:
DAC
  Mrv0541 02231217122D          

 18 17  0  0  0  0            999 V2000
    1.2261   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2029    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4897    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3695   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7984   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5129   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7984   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 12  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03813

> <SMILES>
CCCCCCC\C=C/C(=O)SCCNC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H25NO2S/c1-3-4-5-6-7-8-9-10-14(17)18-12-11-15-13(2)16/h9-10H,3-8,11-12H2,1-2H3,(H,15,16)/b10-9-

> <INCHI_KEY>
InChIKey=HYDKTIAWESXLEF-KTKRTIGZSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.14279945040313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
271.160599739

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H25NO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[(2Z)-dec-2-enoylsulfanyl]ethyl}acetamide

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.4830285436666673

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MASS>
271.419

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.72604871714849

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9618430026464267

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
79.23249999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-[(2Z)-dec-2-enoylsulfanyl]ethyl}acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03813

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Decenoyl N-Acetyl Cysteamine

$$$$


definition_checksum: 1ac0c9fb3166792860e06290f3b11a1d
format: sdf
definition:
  Mrv0541 02231217122D          

 12 12  0  0  0  0            999 V2000
    0.0000    4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  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
  7 12  1  0  0  0  0
M  CHG  2   1  -1   7   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03814

> <SMILES>
[O-]S(=O)(=O)CC[NH+]1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)

> <INCHI_KEY>
InChIKey=SXGZJKUKBWWHRA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.6667576923513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
195.056528599

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13NO4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-sulfonatoethyl)morpholin-4-ium

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-2.485973910914979

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MASS>
195.237

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5187937803675098

> <JCHEM_PKA_STRONGEST_BASIC>
6.510821105190105

> <JCHEM_POLAR_SURFACE_AREA>
70.86999999999999

> <JCHEM_REFRACTIVITY>
53.644100000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-sulfonatoethyl)morpholin-4-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03814

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(N-Morpholino)-Ethanesulfonic Acid

$$$$


definition_checksum: 9d6e8411d5a6f2f717ca142023ba8b4c
format: sdf
definition:
  Mrv0541 02231217122D          

 11 10  0  0  1  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03815

> <SMILES>
C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4+,5-,6-/m0/s1

> <INCHI_KEY>
InChIKey=SKCKOFZKJLZSFA-FSIIMWSLSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.253736524047184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
166.084123558

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5S)-hexane-1,2,3,4,5-pentol

> <ALOGPS_LOGP>
-2.25

> <JCHEM_LOGP>
-2.683108882

> <ALOGPS_LOGS>
0.46

> <JCHEM_MASS>
166.1724

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.642051755496475

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.69525446645461

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742106409022417

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
36.859899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.76e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-rhamnitol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03815

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fucitol

$$$$


definition_checksum: e837a1c66a1f68ee6ffaeb9195e31b65
format: sdf
definition:
  Mrv0541 02231217122D          

 11 10  0  0  1  0            999 V2000
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03816

> <SMILES>
N[C@@H](CCSC(F)F)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9F2NO2S/c6-5(7)11-2-1-3(8)4(9)10/h3,5H,1-2,8H2,(H,9,10)/t3-/m0/s1

> <INCHI_KEY>
InChIKey=YHBNXKYHZMAFED-VKHMYHEASA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.767581550411485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
185.032205637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H9F2NO2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-[(difluoromethyl)sulfanyl]butanoic acid

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-1.1302659762821645

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MASS>
185.192

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9532956531596701

> <JCHEM_PKA_STRONGEST_BASIC>
9.502217094114352

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
37.7638

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
difluoromethionine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03816

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Difluoromethionine

$$$$


definition_checksum: f5717c76a12d44fb37fe5c0e105087f8
format: sdf
definition:
  Mrv0541 02231217122D          

  8  7  0  0  1  0            999 V2000
   -0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    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  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03817

> <SMILES>
NCC[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1

> <INCHI_KEY>
InChIKey=OGNSCSPNOLGXSM-VKHMYHEASA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
11.890036673420415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
118.074227574

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,4-diaminobutanoic acid

> <ALOGPS_LOGP>
-3.66

> <JCHEM_LOGP>
-4.025544175769902

> <ALOGPS_LOGS>
0.36

> <JCHEM_MASS>
118.1344

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5466043382409564

> <JCHEM_PKA_STRONGEST_BASIC>
10.25230176518907

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
28.563900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-diaminobutyric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03817

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,4-Diaminobutyric Acid

$$$$


name: TP2
definition_checksum: b9c0e4fac029a95d64032728b5d97a88
format: sdf
definition:
TP2
  Mrv0541 02231217122D          

 22 23  0  0  0  0            999 V2000
   -3.6717   -0.9678    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572   -1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283   -1.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993   -1.3803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6543   -1.0447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259   -0.2377    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3843    1.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    1.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404    2.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535    1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5120    2.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6328   -0.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189   -0.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064   -1.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939   -2.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131   -2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138   -0.1428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688   -0.7971    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
  6  5  1  6  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 22  1  1  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  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
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03818

> <SMILES>
[H][C@@]1(CCCN1S(=O)(=O)C1=CC=C(C)C=C1)C(=O)NCCS

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O3S2/c1-11-4-6-12(7-5-11)21(18,19)16-9-2-3-13(16)14(17)15-8-10-20/h4-7,13,20H,2-3,8-10H2,1H3,(H,15,17)/t13-/m1/s1

> <INCHI_KEY>
InChIKey=NWUYDTGYTUQMDG-CYBMUJFWSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.27422780441269

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
328.091533896

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H20N2O3S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-1-[(4-methylbenzene)sulfonyl]-N-(2-sulfanylethyl)pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.4578805449999992

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MASS>
328.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.992161016081418

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.07142193902233

> <JCHEM_PKA_STRONGEST_BASIC>
-4.306952715155069

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
85.61519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-(4-methylbenzenesulfonyl)-N-(2-sulfanylethyl)pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03818

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[Tosyl-D-Prolinyl]Amino-Ethanethiol

$$$$


definition_checksum: 5a6b4d3d70c008a0192bc447c340acf7
format: sdf
definition:
  Mrv0541 02231217122D          

 11 11  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  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
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03819

> <SMILES>
ONC(=O)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)

> <INCHI_KEY>
InChIKey=HBROZNQEVUILML-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.166873869347885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
153.042593095

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H7NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,2-dihydroxybenzamide

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
1.1671390613333332

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MASS>
153.1354

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.851213449003092

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.009476066404712

> <JCHEM_PKA_STRONGEST_BASIC>
-5.262403530561273

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
38.881899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
salicylhydroxamic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03819

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Salicylhydroxamic Acid

$$$$


definition_checksum: ad7887967192eb2db4224aaa5e1174ab
format: sdf
definition:
  Mrv0541 02231217122D          

 29 30  0  0  1  0            999 V2000
   -5.0414    3.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5921    2.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3272    2.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9509    3.4709    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2590    3.0216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4621    2.8080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7477    3.2205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332    1.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187    3.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    3.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392    3.2205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2536    2.8080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681    3.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681    4.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6826    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3970    3.2205    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5392    4.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536    4.4580    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8247    4.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757    2.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632    1.2967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4726    2.2247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2964    2.1815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7457    1.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3712    0.7545    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.5696    1.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  5 25  1  1  0  0  0
 25 26  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  CHG  3  19   1  21  -1  28  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03820

> <SMILES>
CC1(C)S[C@H]2[C@H](NC(=O)CCCC[C@@H](NC(=O)C[NH3+])C([O-])=O)C(=O)N2[C@@H]1C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N4O7S/c1-17(2)12(16(27)28)21-13(24)11(14(21)29-17)20-9(22)6-4-3-5-8(15(25)26)19-10(23)7-18/h8,11-12,14H,3-7,18H2,1-2H3,(H,19,23)(H,20,22)(H,25,26)(H,27,28)/p-1/t8-,11-,12-,14+/m1/s1

> <INCHI_KEY>
InChIKey=LDJWRKFRKCXUDO-PBFTVQBMSA-M

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
42.22587591102323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
429.144394864

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C17H25N4O7S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,6R)-6-[(6R)-6-(2-azaniumylacetamido)-6-carboxylatohexanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-4.243061133794735

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MASS>
429.468

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.717683261602446

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0926094903313923

> <JCHEM_PKA_STRONGEST_BASIC>
8.139458295700534

> <JCHEM_POLAR_SURFACE_AREA>
186.41

> <JCHEM_REFRACTIVITY>
133.42239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,6R)-6-[(6R)-6-(2-aminioacetamido)-6-carboxylatohexanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03820

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2s,5r,6r)-6-{[(6r)-6-(Glycylamino)-7-Oxido-7-Oxoheptanoyl]Amino}-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylate

$$$$


definition_checksum: 2202a952201c6510f1a4757de2a2f226
format: sdf
definition:
  Mrv0541 02231217122D          

 12 11  0  0  1  0            999 V2000
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03821

> <SMILES>
N[C@@H]([C@H](O)OP(O)(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8NO7P/c4-1(2(5)6)3(7)11-12(8,9)10/h1,3,7H,4H2,(H,5,6)(H2,8,9,10)/t1-,3-/m1/s1

> <INCHI_KEY>
InChIKey=JVLKWZAWYDOHCD-NPKIIWCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
14.657216311798118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
201.003838127

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H8NO7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-amino-3-hydroxy-3-(phosphonooxy)propanoic acid

> <ALOGPS_LOGP>
-1.90

> <JCHEM_LOGP>
-3.4972965532258398

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MASS>
201.0719

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8409938939866062

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9073654693432789

> <JCHEM_PKA_STRONGEST_BASIC>
8.820533360681196

> <JCHEM_POLAR_SURFACE_AREA>
150.31

> <JCHEM_REFRACTIVITY>
33.9438

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-2-amino-3-hydroxy-3-(phosphonooxy)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03821

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-3-Hydroxy-3-Phosphonooxy-Propionic Acid

$$$$


definition_checksum: e5d89db049df3c2a92208adbfb0e5c9d
format: sdf
definition:
  Mrv0541 02231217122D          

  7  6  0  0  0  0            999 V2000
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03822

> <SMILES>
CCOP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)

> <INCHI_KEY>
InChIKey=ZJXZSIYSNXKHEA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
9.816390041685665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
126.008195224

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H7O4P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethoxyphosphonic acid

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.2853351453333334

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MASS>
126.0483

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.8273333510288055

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8043155661586594

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
23.8828

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
MEP

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03822

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ethyl Dihydrogen Phosphate

$$$$


definition_checksum: aeabf8ad048e970b3b671c1426a25eeb
format: sdf
definition:
  Mrv0541 02231217122D          

 22 24  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  2  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
 14 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03823

> <SMILES>
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@H]1C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m1/s1

> <INCHI_KEY>
InChIKey=XMOCLSLCDHWDHP-DOMZBBRYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
29.04717877432403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
306.073952802

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
1.4915416936666661

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MASS>
306.2675

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.513028720443094

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.72853264053892

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2949984309607405

> <JCHEM_POLAR_SURFACE_AREA>
130.61

> <JCHEM_REFRACTIVITY>
75.98060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epigallocatechin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03823

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Epigallocatechin

$$$$


name: IDI
definition_checksum: 4482752f6d4fb79fe669552b3f9106fd
format: sdf
definition:
IDI
  Mrv0541 02231217122D          

 11 12  0  0  0  0            999 V2000
   -2.2367   -0.8158    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077    0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0933   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0933    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212    0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357   -0.4033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03824

> <SMILES>
IC1=CC2=C(CCNC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10IN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2

> <INCHI_KEY>
InChIKey=FFCFXJXBXUOFIU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.12081551290261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
258.985792745

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10IN

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-iodo-1,2,3,4-tetrahydroisoquinoline

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
2.5004276303333333

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MASS>
259.0869

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.214462171277642

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
55.978100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-iodo-1,2,3,4-tetrahydroisoquinoline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03824

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-Iodo-1,2,3,4-Tetrahydro-Isoquinoline

$$$$


definition_checksum: d4dac4f6bfe4ac2ef29de74933435e22
format: sdf
definition:
  Mrv0541 02231217122D          

 33 36  0  0  0  0            999 V2000
    5.1599   -2.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1755   -1.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9971   -0.6649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460    0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7703   -0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7473    1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738    0.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036    1.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110    1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866    1.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    1.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066    0.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8310   -0.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832    0.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472   -0.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739   -1.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607   -1.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380   -1.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733   -2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950    1.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841   -0.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6597    0.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075   -0.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038    0.7252    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1135    1.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3212    0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
  6 30  1  0  0  0  0
 27 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  CHG  1  31   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03825

> <SMILES>
CCNC1=CC2=C(C=C1C)C(C1=CC=CC=C1C(=O)OCC)=C1C=C(C)\C(C=C1O2)=[NH+]\CC

> <INCHI_IDENTIFIER>
InChI=1S/C28H30N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29H,6-8H2,1-5H3/p+1/b30-24+

> <INCHI_KEY>
InChIKey=IWWWBRIIGAXLCJ-BGABXYSRSA-O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
52.11054939122107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
443.233467868

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C28H31N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-9-[2-(ethoxycarbonyl)phenyl]-N-ethyl-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-iminium

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
5.350966943666666

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MASS>
443.5573

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.1256273065188696

> <JCHEM_POLAR_SURFACE_AREA>
61.53

> <JCHEM_REFRACTIVITY>
158.20739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rhodamine 6g

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03825

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Rhodamine 6g

$$$$


definition_checksum: 5a11d5917f3ff0c844e980bf454983ad
format: sdf
definition:
  Mrv0541 02231217122D          

 10 10  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03826

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N4O2/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10)

> <INCHI_KEY>
InChIKey=BBTNLADSUVOPPN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.080658166337182

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
142.049075456

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6N4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,6-diamino-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-1.52

> <JCHEM_LOGP>
-2.240495602666666

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MASS>
142.116

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.132871351634265

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.420796863705196

> <JCHEM_PKA_STRONGEST_BASIC>
2.521939746298756

> <JCHEM_POLAR_SURFACE_AREA>
110.24000000000001

> <JCHEM_REFRACTIVITY>
42.530199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6-diaminouracil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03826

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5,6-Diaminouracil

$$$$


definition_checksum: 80b0b281bcc5fbbe51f048b9fde0bbc7
format: sdf
definition:
  Mrv0541 02231217122D          

 30 29  0  0  1  0            999 V2000
    7.9480   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638   -4.5888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3783   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   -5.0013    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   15.3947   -5.7158    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.2197   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   -5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   -5.0013    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.3796   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0776   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638   -3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493   -3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349   -3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493   -2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349   -2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349   -1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  2  0  0  0  0
 13 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 10 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  CHG  2  14  -1  19   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03827

> <SMILES>
CCCCCC(=O)OC[C@@H](CC[P@@]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C21H42NO7P/c1-6-8-10-12-20(23)27-18-19(29-21(24)13-11-9-7-2)14-17-30(25,26)28-16-15-22(3,4)5/h19H,6-18H2,1-5H3/t19-/m1/s1

> <INCHI_KEY>
InChIKey=BRTDPJPTKQNAET-LJQANCHMSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
50.354016483316265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
451.269889215

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H42NO7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(R)-(2-(trimethylazaniumyl)ethyl [(3R)-3,4-bis(hexanoyloxy)butyl]phosphonate)

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-1.5285738698050788

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MASS>
451.5344

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2724901572644067

> <JCHEM_PKA_STRONGEST_BASIC>
-6.741521936087601

> <JCHEM_POLAR_SURFACE_AREA>
101.96000000000001

> <JCHEM_REFRACTIVITY>
126.87809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-(2-(trimethylaminio)ethyl (3R)-3,4-bis(hexanoyloxy)butylphosphonate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03827

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3s)-3,4-Di-N-Hexanoyloxybutyl-1-Phosphocholine

$$$$


name: 299
definition_checksum: 371405ebd186a4b571f22494d01d28e3
format: sdf
definition:
299
  Mrv0541 02231217122D          

 16 16  0  0  0  0            999 V2000
    1.3237    0.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237   -0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093   -0.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   -0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052    0.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093    0.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382   -0.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -0.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093    1.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197    0.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341    0.2665    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2486   -0.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466    0.9810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216   -0.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341   -0.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052    1.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03828

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H9O6P/c1-6-2-7(4-10)9(8(3-6)5-11)15-16(12,13)14/h2-5H,1H3,(H2,12,13,14)

> <INCHI_KEY>
InChIKey=NAYNUXXSJZLKPW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.343897159587115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
244.013674532

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9O6P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2,6-diformyl-4-methylphenoxy)phosphonic acid

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
0.9542414273333333

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MASS>
244.1379

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.698076731784782

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7268280267772185

> <JCHEM_PKA_STRONGEST_BASIC>
-7.008679268998384

> <JCHEM_POLAR_SURFACE_AREA>
100.89999999999998

> <JCHEM_REFRACTIVITY>
57.120999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-diformyl-4-methylphenoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03828

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RU78299

$$$$


definition_checksum: c5bb7c3d88f06ec7c3523c7c9645a0fa
format: sdf
definition:
  Mrv0541 02231217122D          

 21 22  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784   -0.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487   -1.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    0.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
  5 14  1  6  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  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03829

> <SMILES>
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1COP(O)(O)=O)C1=CNC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6+,7-/m0/s1

> <INCHI_KEY>
InChIKey=MOBMOJGXNHLLIR-YTLHQDLWSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
26.447008911467584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
324.035866536

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13N2O9P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5S)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-3.2237138943333337

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MASS>
324.1813

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.254711565944559

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.229115222785187

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648940885134036

> <JCHEM_POLAR_SURFACE_AREA>
174.65

> <JCHEM_REFRACTIVITY>
63.313900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5S)-5-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03829

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pseudouridine-5'-Monophosphate

$$$$


definition_checksum: 372e03e5d62f287bdf6e3668ddc1208f
format: sdf
definition:
  Mrv0541 02231217122D          

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1612   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862   -3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
  4 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  2 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03830

> <SMILES>
NC1=NC2=NC=C(CNC3=CC=C(C=C3)C(=O)OP(O)(O)=O)N=C2C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H13N6O6P/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)26-27(23,24)25/h1-4,6,16H,5H2,(H2,23,24,25)(H3,15,17,19,20,21)

> <INCHI_KEY>
InChIKey=DNKVHXNVVYQUDC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
35.77507864873863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
392.06341869

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H13N6O6P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyloxy]phosphonic acid

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-1.021429388674735

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MASS>
392.2634

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2306670861380145

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1647844901371815

> <JCHEM_PKA_STRONGEST_BASIC>
1.826440350280137

> <JCHEM_POLAR_SURFACE_AREA>
189.11999999999998

> <JCHEM_REFRACTIVITY>
94.51649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-{[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino}phenyl)carbonyloxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03830

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphorylated Dihydropteroate

$$$$


definition_checksum: 32469d4323ea2ddd26045a2cdc945c0d
format: sdf
definition:
  Mrv0541 02231217132D          

 25 24  0  0  1  0            999 V2000
   -1.6717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6177    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03831

> <SMILES>
CCCCCCCC\C=C\CCCCCCCCOC(=O)[C@@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(24)20(23)19-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9+/t20-/m0/s1

> <INCHI_KEY>
InChIKey=JPJYKWFFJCWMPK-XTXLJPNXSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
45.839345517110985

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
356.292659768

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H40O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9E)-octadec-9-en-1-yl (2S)-2,3-dihydroxypropanoate

> <ALOGPS_LOGP>
6.54

> <JCHEM_LOGP>
5.813093239333333

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MASS>
356.5399

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.347379661157788

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.944890688862479

> <JCHEM_PKA_STRONGEST_BASIC>
-3.042925550488145

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
104.55679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-monooleoyl-rac-glycerol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03831

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Monooleoyl-Rac-Glycerol

$$$$


definition_checksum: 37bec5b7dd1613db8e992000db07c2cd
format: sdf
definition:
  Mrv0541 02231217132D          

 20 19  0  0  1  0            999 V2000
   -4.5051    3.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180    4.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254    3.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    4.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383    4.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438    4.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488    4.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470    3.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0433    5.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359    4.9452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4304    5.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231    5.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8175    5.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212    4.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341    4.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396    3.5724    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8676    4.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117    2.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451    3.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  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
 11 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
 17 20  1  0  0  0  0
M  CHG  1  17   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03832

> <SMILES>
CCCCCCCC(=O)O[C@@H](CC(O)=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/p+1/t13-/m0/s1

> <INCHI_KEY>
InChIKey=CXTATJFJDMJMIY-ZDUSSCGKSA-O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.35984984401792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
288.217483453

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C15H30NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-3-carboxy-2-(octanoyloxy)propyl]trimethylazanium

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-1.5230014658050801

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MASS>
288.403

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.216763902737658

> <JCHEM_PKA_STRONGEST_BASIC>
-7.057186892022269

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
89.4316

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-3-carboxy-2-(octanoyloxy)propyl]trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03832

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Carboxy-N,N,N-Trimethyl-2-(Octanoyloxy)Propan-1-Aminium

$$$$


name: PTB
definition_checksum: a31b7298c1c8871f0c980641db589ddb
format: sdf
definition:
PTB
  Mrv0541 02231217132D          

 17 18  0  0  0  0            999 V2000
   -1.2088    1.2560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637    0.4714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9788   -0.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144   -0.9497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2887    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437    1.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762    1.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583   -0.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542    0.6047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611    0.4331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474   -0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937   -0.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763   -1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   -1.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743   -0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8870    0.5627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  6  0  0  0
  2  5  1  0  0  0  0
  2 17  1  1  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03833

> <SMILES>
[H][C@]1(CCCN1)C(=O)C1=NN=C(O1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N3O2/c1-11(2,3)10-14-13-9(16-10)8(15)7-5-4-6-12-7/h7,12H,4-6H2,1-3H3/t7-/m0/s1

> <INCHI_KEY>
InChIKey=YUKGJYBQODPVBL-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.0884682484615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
223.132076803

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H17N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-tert-butyl-5-{[(2S)-pyrrolidin-2-yl]carbonyl}-1,3,4-oxadiazole

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
0.9386834096666667

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MASS>
223.2716

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.336004975123831

> <JCHEM_PKA_STRONGEST_BASIC>
8.33897431013554

> <JCHEM_POLAR_SURFACE_AREA>
68.02000000000001

> <JCHEM_REFRACTIVITY>
60.427299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-tert-butyl-5-{[(2S)-pyrrolidin-2-yl]carbonyl}-1,3,4-oxadiazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03833

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Prolyl-5-Tert-Butyl-[1,3,4]Oxadiazole

$$$$


definition_checksum: e291aa15b9a2d574d5d9fce009d7b795
format: sdf
definition:
  Mrv0541 02231217132D          

 20 20  0  0  1  0            999 V2000
   -0.4950   -3.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0884   -2.7092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6718   -3.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4582   -4.0895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9774   -4.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281   -5.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688   -5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120   -4.3852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950   -2.1259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2814   -1.3290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648   -0.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513    0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2346    0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315    0.4211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2919   -2.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054   -3.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752   -1.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718   -2.1259    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4582   -1.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686   -2.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  2 18  1  6  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
M  RAD  1  18   2
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03834

> <SMILES>
O=C\C=C\N[C@@H](C(O)=O)[C@](C)(CN1C=CN=N1)[S](=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N4O5S/c1-10(20(18)19,7-14-5-4-12-13-14)8(9(16)17)11-3-2-6-15/h2-6,8,11H,7H2,1H3,(H,16,17)/b3-2+/t8-,10-/m0/s1

> <INCHI_KEY>
InChIKey=JUNWSLGCXPTCAU-QZWDGIGVSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
26.89128090835826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
301.060665236

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13N4O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S)-1-carboxy-2-methyl-1-{[(1E)-3-oxoprop-1-en-1-yl]amino}-3-(1H-1,2,3-triazol-1-yl)propane-2-sulfonyl

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-1.8045960996742445

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MASS>
301.299

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3000075612790027

> <JCHEM_PKA_STRONGEST_BASIC>
1.6455409904250018

> <JCHEM_POLAR_SURFACE_AREA>
131.25

> <JCHEM_REFRACTIVITY>
78.63279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tazobactam intermediate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03834

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tazobactam Intermediate

$$$$


definition_checksum: 4cd764bf2bf29086dede28efd4fa08c8
format: sdf
definition:
  Mrv0541 02231217132D          

 21 22  0  0  1  0            999 V2000
   -2.0886   -0.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074    0.6711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9195    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9195   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2695   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
  9 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03835

> <SMILES>
CC(=O)NN1C(=O)N[C@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N3O8/c1-3(15)12-13-8(19)10(11-9(13)20)7(18)6(17)5(16)4(2-14)21-10/h4-7,14,16-18H,2H2,1H3,(H,11,20)(H,12,15)/t4-,5-,6+,7-,10-/m1/s1

> <INCHI_KEY>
InChIKey=MAHIOGAAEAWGLR-WIWHXQPGSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
27.015412687991294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
305.085914471

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15N3O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2,4-dioxo-6-oxa-1,3-diazaspiro[4.5]decan-3-yl]acetamide

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-3.9149465803333334

> <ALOGPS_LOGS>
-0.49

> <JCHEM_MASS>
305.2414

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.262983891984657

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.952624606545479

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980878490748287

> <JCHEM_POLAR_SURFACE_AREA>
168.66

> <JCHEM_REFRACTIVITY>
61.831900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2,4-dioxo-6-oxa-1,3-diazaspiro[4.5]decan-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03835

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(8,9,10-Trihydroxy-7-Hydroxymethyl-2,4-Dioxo-6-Oxa-1,3-Diaza-Spiro[4.5]Dec-3-Yl-Acetamide

$$$$


definition_checksum: 2fe1409d8d5d54a14bcce74b36c5cdc4
format: sdf
definition:
  Mrv0541 02231217132D          

  9  9  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03836

> <SMILES>
ClC1=CC(Cl)=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H

> <INCHI_KEY>
InChIKey=XKEFYDZQGKAQCN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.53907188272872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
179.930033217

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H3Cl3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-trichlorobenzene

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
3.7853798449999996

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MASS>
181.447

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
40.47239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-trichloro-benzene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03836

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,3,5-Trichloro-Benzene

$$$$


definition_checksum: fa8ec6d5fbd2dae110d6af7a2a27abd2
format: sdf
definition:
  Mrv0541 02231217132D          

 37 39  0  0  1  0            999 V2000
    2.8579   -8.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -7.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -7.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -6.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -5.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -6.4895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -7.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -7.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -7.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -7.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -7.2039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -7.2039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7454   -6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -4.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -4.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -7.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -7.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -8.6329    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684   -9.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974   -8.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -9.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204   -9.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329  -10.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204  -10.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954  -10.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829  -10.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 18 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  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03837

> <SMILES>
C(C)(C)C[C@H](C(=O)N[C@H](CCC1=CC=CC=C1)\C=C\S(=O)(=O)C1=CC=CC=C1)NC(=O)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C28H37N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,15,20,22,24,26H,13-14,16-19,21H2,1-2H3,(H,29,32)(H,30,33)/b20-15+/t24-,26-/m1/s1

> <INCHI_KEY>
InChIKey=YUMYYTORLYHUFW-ZUDLOMHPSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.35991399352406

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
527.245391999

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H37N3O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[(1E,3R)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methyl-2-{[(E)-(morpholin-4-yl)carbonyl]amino}pentanamide

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
3.494098237333332

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MASS>
527.675

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.850515018834876

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.941173785514525

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6812666222385269

> <JCHEM_POLAR_SURFACE_AREA>
104.81

> <JCHEM_REFRACTIVITY>
144.30209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(1E,3R)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methyl-2-[(E)-(morpholin-4-yl)carbonylamino]pentanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03837

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Morpholine-4-Carboxylic Acid (1-(3-Benzenesulfonyl-1-Phenethylallylcarbamoyl)-3-Methylbutyl)-Amide

$$$$


definition_checksum: 4d43b1b4f22eb14dda4c15e643191855
format: sdf
definition:
  Mrv0541 02231217132D          

 13 13  0  0  1  0            999 V2000
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03839

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=OUYCCCASQSFEME-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.204436530695915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
181.073893223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-1.4885940366836234

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MASS>
181.1885

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.792157836784154

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9998472511533611

> <JCHEM_PKA_STRONGEST_BASIC>
9.185299922384795

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
47.0972

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-tyrosine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03839

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Tyrosine

$$$$


definition_checksum: 265ee3622697d2c800efb6a10d3b9962
format: sdf
definition:
  Mrv0541 02231217132D          

 23 26  0  0  0  0            999 V2000
    1.8098    0.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618    1.2506    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
    1.5548    1.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618    0.4256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292   -0.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743   -0.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493   -0.8439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944   -0.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944    1.7355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    2.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097    2.8155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944    2.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6974    2.0043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849    2.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8369    3.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906    2.9963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043    2.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688    1.0791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819    1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963    1.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3248    0.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043    0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 23  1  0  0  0  0
M  CHG  1   2   2
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03840

> <SMILES>
O[Cu++](O)(N1C=CN=C1)(N1C=CN=C1)(N1C=CN=C1)N1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/4C3H3N2.Cu.2H2O/c4*1-2-5-3-4-1;;;/h4*1-3H;;2*1H2/q4*-1;+8;;/p-2

> <INCHI_KEY>
InChIKey=VETHGFFXZOQEIU-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.40184057904665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
365.053572811

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C12H14CuN8O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dihydroxytetrakis(1H-imidazol-1-yl)copperbis(ylium)

> <JCHEM_LOGP>
-2.724

> <JCHEM_MASS>
365.838

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
16.981914141705555

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.375101443275717

> <JCHEM_PKA_STRONGEST_BASIC>
6.6758010082664025

> <JCHEM_POLAR_SURFACE_AREA>
111.74

> <JCHEM_REFRACTIVITY>
83.6232

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
dihydroxytetrakis(imidazol-1-yl)copperbis(ylium)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03840

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tetra(Imidazole)Diaquacopper (Ii)

$$$$


name: YSH
definition_checksum: 9687f393bf1e5cb5536919c21009b40e
format: sdf
definition:
YSH
  Mrv0541 02231217132D          

 22 23  0  0  0  0            999 V2000
   -2.4891   -0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217   -0.4874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766   -1.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016   -1.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1565   -0.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370   -0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655    0.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5322    0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   -0.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0906    1.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622    2.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3168    0.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299   -0.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7145    0.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992    0.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596    1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695   -0.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412   -0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543   -0.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1127    0.5745    0.0000 O   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  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  3  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  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03841

> <SMILES>
CC(C)(C)COC1=C(C=C(C=C1)N1C=C(C=N1)C(O)=O)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N3O3/c1-16(2,3)10-22-14-5-4-13(6-11(14)7-17)19-9-12(8-18-19)15(20)21/h4-6,8-9H,10H2,1-3H3,(H,20,21)

> <INCHI_KEY>
InChIKey=AETHRPHBGJAIBT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.881934969836426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
299.126991425

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H17N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-1H-pyrazole-4-carboxylic acid

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
3.037376179

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MASS>
299.3245

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.415886029363663

> <JCHEM_PKA_STRONGEST_BASIC>
0.402449494431053

> <JCHEM_POLAR_SURFACE_AREA>
88.14000000000001

> <JCHEM_REFRACTIVITY>
82.003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
niraxostat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03841

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Y-700

$$$$


definition_checksum: 8074f9c2fc6bbdb737d56f8adb75809d
format: sdf
definition:
  Mrv0541 02231217132D          

  9  9  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03842

> <SMILES>
CC1=CC=CC(=C)[C@H]1N

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5,8H,1,9H2,2H3/t8-/m1/s1

> <INCHI_KEY>
InChIKey=RFDXLWZZNPOBLL-MRVPVSSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.071001537127401

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
121.089149357

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H11N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-2-methyl-6-methylidenecyclohexa-2,4-dien-1-amine

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
0.9445178299999999

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MASS>
121.1796

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.332196846525953

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
41.4663

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-6-methyl-aniline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03842

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Chloro-6-Methyl-Aniline

$$$$


definition_checksum: fbddf942ce20a86a5933dc90eeffdfd9
format: sdf
definition:
  Mrv0541 02231217132D          

  2  1  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03843

> <SMILES>
C=O

> <INCHI_IDENTIFIER>
InChI=1S/CH2O/c1-2/h1H2

> <INCHI_KEY>
InChIKey=WSFSSNUMVMOOMR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
2.578047880261086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
30.010564686

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CH2O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
formaldehyde

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-0.46697540866666665

> <ALOGPS_LOGS>
0.82

> <JCHEM_MASS>
30.026

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.538456005070458

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
6.3069999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formaldehyde

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03843

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Formaldehyde

$$$$


name: F6B
definition_checksum: 4e937a47300707490785e30489689111
format: sdf
definition:
F6B
  Mrv0541 02231217132D          

 22 23  0  0  0  0            999 V2000
    0.7876   -0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021   -0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021   -1.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876   -2.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731   -1.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731   -0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414   -0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558   -0.9987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    0.2388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558    0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165   -2.2362    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310   -2.6487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290   -1.5217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040   -2.9507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558    1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703    1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703    2.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558    3.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    2.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7848    1.4763    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731    1.4763    0.0000 F   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 11  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  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  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
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03844

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)C(=O)NCC1=C(F)C=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C14H12F2N2O3S/c15-12-2-1-3-13(16)11(12)8-18-14(19)9-4-6-10(7-5-9)22(17,20)21/h1-7H,8H2,(H,18,19)(H2,17,20,21)

> <INCHI_KEY>
InChIKey=ZFNCKGXGCCDDFN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.91954069613317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
326.05366936

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H12F2N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2,6-difluorophenyl)methyl]-4-sulfamoylbenzamide

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.6634699356666665

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MASS>
326.318

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.241573803802094

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.94947336633434

> <JCHEM_PKA_STRONGEST_BASIC>
-1.34443831914519

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
77.23640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2,6-difluorophenyl)methyl]-4-sulfamoylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03844

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2,6-Diflouro-Benzyl)-4-Sulfamoyl-Benzamide

$$$$


definition_checksum: 0d727290eeb19388debb284cfdac7a59
format: sdf
definition:
  Mrv0541 02231217132D          

 57 61  0  0  1  0            999 V2000
  -15.9131    5.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4282    4.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6077    4.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1228    4.1532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3023    4.2395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.8898    4.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0829    4.7824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4698    5.3344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6852    5.0795    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -9.9005    4.8246    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  -11.9966    3.9619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2822    3.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5677    3.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8532    3.5494    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4407    4.2639    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -10.2657    2.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1388    3.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4243    3.5494    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8368    4.2639    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -8.0118    2.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7098    3.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9953    3.5494    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5828    4.2639    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.4078    2.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2809    3.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5664    3.5494    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9789    4.2639    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.1539    2.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8519    3.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1375    3.5494    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7250    4.2639    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.5500    2.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230    3.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085    3.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940    3.1369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2404    3.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883    2.8594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1008    2.1449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7653    1.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078    2.3165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5209    1.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    2.9456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842    2.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379    2.6681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516    3.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    3.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897    4.4447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417    5.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487    4.8863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9037    4.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    3.9301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7503    3.6264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4584    3.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9735    2.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2789    3.3133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7638    3.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5843    3.8945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  6  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  1  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  6  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  1  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 30 29  1  6  0  0  0
 30 31  1  1  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  1  0  0  0
 37 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 42 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  0  0  0  0
 11 52  1  0  0  0  0
  5 52  1  0  0  0  0
  4 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
  2 56  1  0  0  0  0
 56 57  2  0  0  0  0
M  CHG  7   9   1  10  -1  15  -1  19  -1  23  -1  27  -1  31  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03845

> <SMILES>
CC1=CN([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@]([O-])(=O)O[P@@]([O-])(=O)O[P@]([O-])(=O)O[P@@]([O-])(=O)O[P@@]([O-])(=O)OC[C@@H]3O[C@H]([C@H](O)[C@H]3O)N3C=NC4=C3N=CN=C4N)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H29N10O22P5/c1-8-3-29(20(34)26-18(8)33)12-2-9(27-28-22)10(47-12)4-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-5-11-14(31)15(32)19(48-11)30-7-25-13-16(21)23-6-24-17(13)30/h3,6-7,9-12,14-15,19,31-32H,2,4-5H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,24)(H,26,33,34)/p-5/t9-,10+,11-,12-,14-,15+,19+/m0/s1

> <INCHI_KEY>
InChIKey=QNIWSXQXLJIUJW-HCYMPCJFSA-I

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
70.46322491150588

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
910.975470062

> <JCHEM_FORMAL_CHARGE>
-5

> <JCHEM_FORMULA>
C20H24N10O22P5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(R)-{[(S)-{[(S)-{[(S)-([(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato)]oxy}phosphinato]oxy}phosphinato]oxy}({[(S)-([(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl phosphonato)]oxy})phosphinate

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
-6.076114190625688

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MASS>
911.3272

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.1934309617328607

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.40763257927697705

> <JCHEM_PKA_STRONGEST_BASIC>
5.0000185093852565

> <JCHEM_POLAR_SURFACE_AREA>
463.40999999999997

> <JCHEM_REFRACTIVITY>
169.8771

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-[(S)-[(S)-[(S)-([(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato)]oxyphosphinato]oxyphosphinato]oxy[(S)-([(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methyl phosphonato)]oxyphosphinate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03845

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
P1-(5'-Adenosyl)P5-(5'-(3'azido-3'-Deoxythymidyl))Pentaphosphate

$$$$


definition_checksum: 7a8a9ab54cfe393974048ded0d3e29e5
format: sdf
definition:
  Mrv0541 02231217132D          

 22 23  0  0  1  0            999 V2000
    0.1067    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401    0.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -0.2280    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100   -0.8954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1925    0.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -0.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    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  4  0  0  0  0
  4  5  4  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 10 17  1  0  0  0  0
  6 17  1  0  0  0  0
  5 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 21  4  0  0  0  0
  3 21  4  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03846

> <SMILES>
OCc1cn([C@H]2C[C@@H](O)[C@H](COP(O)(O)=O)O2)c(O)nc1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O9P/c13-3-5-2-12(10(16)11-9(5)15)8-1-6(14)7(21-8)4-20-22(17,18)19/h2,6-8,13-15H,1,3-4H2,(H,11,16)(H2,17,18,19)/t6-,7+,8-/m1/s1

> <INCHI_KEY>
InChIKey=LGIFWKAXIJLQPE-GJMOJQLCSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
29.057701835270578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
339.059341632

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N2O9P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,5R)-5-[2,4-dihydroxy-5-(hydroxymethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.15

> <JCHEM_LOGP>
-0.6950018899999998

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MASS>
339.2158

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.257777392184523

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2322448446358525

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9531796814864189

> <JCHEM_POLAR_SURFACE_AREA>
174.73

> <JCHEM_REFRACTIVITY>
69.87880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,5R)-5-[2,4-dihydroxy-5-(hydroxymethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03846

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Hydroxymethyluridine-2'-Deoxy-5'-Monophosphate

$$$$


definition_checksum: 8b9affd350c21138bbab0d574cbc678f
format: sdf
definition:
  Mrv0541 02231217132D          

 13 12  0  0  1  0            999 V2000
    3.7125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03847

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1

> <INCHI_KEY>
InChIKey=UHBYWPGGCSDKFX-VKHMYHEASA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
16.246431695960098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
191.042987025

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H9NO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1-aminopropane-1,3,3-tricarboxylic acid

> <ALOGPS_LOGP>
-3.02

> <JCHEM_LOGP>
-3.6276420554601425

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MASS>
191.1388

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.6068568734348356

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4768469376367621

> <JCHEM_PKA_STRONGEST_BASIC>
9.537788074343204

> <JCHEM_POLAR_SURFACE_AREA>
137.92000000000002

> <JCHEM_REFRACTIVITY>
37.57940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-aminopropane-1,3,3-tricarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03847

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Gamma-Carboxy-Glutamic Acid

$$$$


definition_checksum: 8cf6126719f380f061055e1756f99b18
format: sdf
definition:
  Mrv0541 02231217132D          

  9  9  0  0  1  0            999 V2000
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03848

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)

> <INCHI_KEY>
InChIKey=JEHKKBHWRAXMCH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.45518996917922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
142.008850126

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6O2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(R)-benzenesulfinic acid

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.9363703143333333

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MASS>
142.176

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3594613772860296

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
37.2041

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzenesulfonyl

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03848

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Benzenesulfonyl

$$$$


definition_checksum: 0e7eb86f859eb83ed43d0edbea833468
format: sdf
definition:
  Mrv0541 02231217132D          

 25 27  0  0  0  0            999 V2000
    2.2380   -2.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -1.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380   -0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380    0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525    0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669    0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669   -0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814   -1.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814   -1.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0488   -2.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7939   -3.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689   -3.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140   -2.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525    1.4422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6703    2.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    2.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131    2.7062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2952    1.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7649    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434    3.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2612    4.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558    3.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275    1.1557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 15  6  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 15 24  1  1  0  0  0
 24 25  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03849

> <SMILES>
COC1=CC=C(C=C1OC1CCCC1)[C@@]1(CC[C@@H](CC1)C(O)=O)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)/t14-,20+

> <INCHI_KEY>
InChIKey=CFBUZOUXXHZCFB-LDTOLXSISA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.241763089583074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
343.178358293

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H25NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1r,4r)-4-cyano-4-[3-(cyclopentyloxy)-4-methoxyphenyl]cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
3.9000274933333348

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MASS>
343.4168

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.327759063297154

> <JCHEM_PKA_STRONGEST_BASIC>
-4.608520197977659

> <JCHEM_POLAR_SURFACE_AREA>
79.55

> <JCHEM_REFRACTIVITY>
93.0007

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1r,4r)-4-cyano-4-[3-(cyclopentyloxy)-4-methoxyphenyl]cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03849

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cis-4-Cyano-4-[3-(Cyclopentyloxy)-4-Methoxyphenyl]Cyclohexanecarboxylic Acid

$$$$


definition_checksum: 3085c68fa76f6922e095e5085219549d
format: sdf
definition:
  Mrv0541 02231217132D          

 61 64  0  0  1  0            999 V2000
    8.2137    3.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    3.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229    2.2913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2321    1.2617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8266    0.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6284   -0.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358   -0.3400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229   -0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0247   -1.4841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6192   -2.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2321   -1.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6376   -1.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3272   -0.3765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450   -1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2505   -0.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4579   -1.0265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2597   -1.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634   -0.4545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6652   -1.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821   -1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707   -0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348   -1.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340   -1.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6836   -0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763   -0.1112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8343    0.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880    1.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209    1.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678    1.1170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512    2.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337    1.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553    1.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707    2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652    1.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4579    1.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523    1.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450    1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4394    1.0328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2413    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933    2.0788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8173    1.7193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6192    0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6100    1.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2045    1.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9971    1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1953    2.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5916    1.0328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3934    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3842    1.2617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9787    0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7713    0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3658    0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1584    0.5752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    1.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7529    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5455    0.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5824    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 28 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  5 41  1  0  0  0  0
 41 42  1  1  0  0  0
 36 43  2  0  0  0  0
 33 43  1  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 52 60  1  6  0  0  0
 60 61  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03850

> <SMILES>
CO[C@H](C\C=C\N(C)CO)[C@H](C)C(=O)CC[C@@H](C)[C@@H](C[C@H]1OC(=O)C[C@H](O)C[C@@H](O)CC(=O)[C@@H](C)[C@@H](OC)C2=COC(=N2)C2=COC(=N2)C2=COC(\C=C\CC[C@@H]1C)=N2)OC

> <INCHI_IDENTIFIER>
InChI=1S/C44H64N4O13/c1-26-12-9-10-14-40-45-33(23-58-40)43-47-34(24-60-43)44-46-32(22-59-44)42(57-8)29(4)36(53)19-30(50)18-31(51)20-41(54)61-39(26)21-38(56-7)27(2)15-16-35(52)28(3)37(55-6)13-11-17-48(5)25-49/h10-11,14,17,22-24,26-31,37-39,42,49-51H,9,12-13,15-16,18-21,25H2,1-8H3/b14-10+,17-11+/t26-,27+,28+,29+,30+,31+,37+,38+,39+,42+/m0/s1

> <INCHI_KEY>
InChIKey=VMTDLKOWOZYTPX-CQJHWTDNSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
93.44406947044743

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
856.446988154

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C44H64N4O13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10R,11S,14R,16R,20R,21S)-14,16-dihydroxy-20-[(2R,3R,7S,8R,10E)-11-[(hydroxymethyl)(methyl)amino]-2,8-dimethoxy-3,7-dimethyl-6-oxoundec-10-en-1-yl]-10-methoxy-11,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaene-12,18-dione

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
4.2452226280000005

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MASS>
856.998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.700350530272804

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.971222918014291

> <JCHEM_PKA_STRONGEST_BASIC>
4.420644930245275

> <JCHEM_POLAR_SURFACE_AREA>
230.14999999999992

> <JCHEM_REFRACTIVITY>
244.0354000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10R,11S,14R,16R,20R,21S)-14,16-dihydroxy-20-[(2R,3R,7S,8R,10E)-11-[(hydroxymethyl)(methyl)amino]-2,8-dimethoxy-3,7-dimethyl-6-oxoundec-10-en-1-yl]-10-methoxy-11,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaene-12,18-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03850

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Jaspisamide A

$$$$


name: CRZ
definition_checksum: 73174a6f09667f4b1eadaa291793c4e0
format: sdf
definition:
CRZ
  Mrv0541 02231217132D          

 19 21  0  0  0  0            999 V2000
   -3.4005   -0.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861   -0.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861    0.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716   -0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571   -0.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427   -0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718   -0.3029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255   -0.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804   -1.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845   -0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394   -0.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9874   -1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650    0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580    0.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940    1.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    1.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7679    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391    1.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  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>
DB03851

> <SMILES>
OC(=O)CCCN1C2=CC=CC=C2C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H15NO2/c18-16(19)10-5-11-17-14-8-3-1-6-12(14)13-7-2-4-9-15(13)17/h1-4,6-9H,5,10-11H2,(H,18,19)

> <INCHI_KEY>
InChIKey=HQAKVYGASUTQHH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.880728652360773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
253.110278729

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H15NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(9H-carbazol-9-yl)butanoic acid

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.3182190046666666

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MASS>
253.2958

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.935590354697816

> <JCHEM_POLAR_SURFACE_AREA>
42.23

> <JCHEM_REFRACTIVITY>
73.90790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbazole butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03851

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Carbazole Butanoic Acid

$$$$


definition_checksum: 2c3d8374d21b5d8fa5eeebc5505c281a
format: sdf
definition:
  Mrv0541 02231217132D          

 72 78  0  0  0  0            999 V2000
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -16.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -16.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151  -15.7855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5901  -17.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177  -12.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427  -13.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322  -10.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -9.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -5.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -7.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 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  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 40 43  2  0  0  0  0
 30 44  1  0  0  0  0
 44 45  2  0  0  0  0
 24 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 46 49  2  0  0  0  0
 23 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 50 53  2  0  0  0  0
 20 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 18 56  1  0  0  0  0
 16 57  1  0  0  0  0
 57 58  2  0  0  0  0
 13 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 10 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  2  0  0  0  0
 61 64  2  0  0  0  0
 57 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  2  0  0  0  0
 65 68  2  0  0  0  0
  5 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  2  0  0  0  0
 69 72  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03853

> <SMILES>
OC1=CC=C(C=C1\N=N\C1=C(O)C2=CC=C(NC3=NC(NC4=C(C5=C(C=C4)C(O)=C(\N=N\C4=CC(=CC=C4O)S(O)(=O)=O)C(=C5)S(O)(=O)=O)S(O)(=O)=O)=NC=N3)C(=C2C=C1S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H25N9O22S6/c45-24-7-1-14(67(49,50)51)9-22(24)41-43-28-26(69(55,56)57)11-18-16(30(28)47)3-5-20(32(18)71(61,62)63)38-34-36-13-37-35(40-34)39-21-6-4-17-19(33(21)72(64,65)66)12-27(70(58,59)60)29(31(17)48)44-42-23-10-15(68(52,53)54)2-8-25(23)46/h1-13,45-48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,36,37,38,39,40)/b43-41+,44-42+

> <INCHI_KEY>
InChIKey=PJONDRDKCIFXDA-CHQNLTHESA-N

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
100.60863582929899

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_EXACT_MASS>
1114.943837669

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C35H25N9O22S6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-6-[(E)-2-(2-hydroxy-5-sulfophenyl)diazen-1-yl]-2-{[4-({5-hydroxy-6-[(E)-2-(2-hydroxy-5-sulfophenyl)diazen-1-yl]-1,7-disulfonaphthalen-2-yl}amino)-1,3,5-triazin-2-yl]amino}naphthalene-1,7-disulfonic acid

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
4.755075485000001

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MASS>
1116.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7

> <JCHEM_PKA>
-3.2491459448858926

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.665377191357405

> <JCHEM_PKA_STRONGEST_BASIC>
-6.530597328956291

> <JCHEM_POLAR_SURFACE_AREA>
519.3100000000001

> <JCHEM_REFRACTIVITY>
252.5830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azo-dye hapten

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03853

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Azo-Dye Hapten

$$$$


definition_checksum: e1e41be9320fb27048c58ff901a38cc6
format: sdf
definition:
  Mrv0541 02231217142D          

  7  6  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03854

> <SMILES>
NCCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2

> <INCHI_KEY>
InChIKey=VHRGRCVQAFMJIZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.112767429733204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
102.115698458

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H14N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentane-1,5-diamine

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.4005515990000003

> <ALOGPS_LOGS>
-0.06

> <JCHEM_MASS>
102.1781

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.506503804690274

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
31.979599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentane-1,5-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03854

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pentane-1,5-Diamine

$$$$


definition_checksum: 932fcc2d8a1daedceb32b9643e52d642
format: sdf
definition:
  Mrv0541 02231217142D          

 14 13  0  0  1  0            999 V2000
    2.9980   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4270   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1414   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8559   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03855

> <SMILES>
ON[C@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H12NO8P/c6-2(1-13-14(10,11)12)3(7)4(8)5-9/h2-9H,1H2,(H2,10,11,12)/t2-,3+,4-/m1/s1

> <INCHI_KEY>
InChIKey=CSVKNYIFCYRDJM-FLRLBIABSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
18.45157288384302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
233.030052877

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H12NO8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4R)-2,3,4-trihydroxy-4-(hydroxyamino)butoxy]phosphonic acid

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-4.13917422450118

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MASS>
233.1137

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.514488581817583

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3995465665979996

> <JCHEM_PKA_STRONGEST_BASIC>
1.4677481295498298

> <JCHEM_POLAR_SURFACE_AREA>
159.71

> <JCHEM_REFRACTIVITY>
52.2963

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R)-2,3,4-trihydroxy-4-(hydroxyamino)butoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03855

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Threonohydroxamate 4-Phosphate

$$$$


definition_checksum: 610e78b9976c975a4482cc6976127d88
format: sdf
definition:
  Mrv0541 02231217142D          

 12 11  0  0  1  0            999 V2000
    0.7815   -2.3883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006   -2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585   -2.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197   -2.7236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1262   -3.3848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2808   -3.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0388   -2.8913    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840   -4.0364    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873   -1.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325   -2.1593    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  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03856

> <SMILES>
NCCC[C@@](N)(C(F)F)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)/t6-/m1/s1

> <INCHI_KEY>
InChIKey=VLCYCQAOQCDTCN-ZCFIWIBFSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.821010012647381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
182.086684048

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12F2N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,5-diamino-2-(difluoromethyl)pentanoic acid

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-2.908437200546133

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MASS>
182.1685

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.190272271177595

> <JCHEM_PKA_STRONGEST_BASIC>
10.204405323783407

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
37.7336

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-difluoromethylornithine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03856

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-Difluoromethylornithine

$$$$


definition_checksum: fb52dc91976e57f13ecf561b3ac5f6c0
format: sdf
definition:
  Mrv0541 02231217142D          

 12 12  0  0  1  0            999 V2000
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03857

> <SMILES>
OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1S

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O4S2/c7-1-2-5(11)3(8)4(9)6(12)10-2/h2-9,11-12H,1H2/t2-,3-,4-,5-,6+/m1/s1

> <INCHI_KEY>
InChIKey=MUOMBPNNVXJUGT-UKFBFLRUSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.35876926861895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
212.017700252

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O4S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2,5-disulfanyloxane-3,4-diol

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-1.0101437450000004

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MASS>
212.287

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.559797940497175

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.588249317806104

> <JCHEM_PKA_STRONGEST_BASIC>
-2.959030895938965

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
48.35379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dithio-α-D-mannose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03857

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,4-Deoxy-1,4-Dithio-Beta-D-Glucopyranose

$$$$


definition_checksum: bc91e2b7a0fa47aad0fa852dbc8bda6b
format: sdf
definition:
  Mrv0541 02231217142D          

 11 10  0  0  1  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03858

> <SMILES>
CC(=O)CSC[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO3S/c1-4(8)2-11-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1

> <INCHI_KEY>
InChIKey=BYMSHHJFWDLNBG-YFKPBYRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.756090119385128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
177.045963913

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H11NO3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-[(2-oxopropyl)sulfanyl]propanoic acid

> <ALOGPS_LOGP>
-2.10

> <JCHEM_LOGP>
-2.908810094217099

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MASS>
177.221

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.49158597723706

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.163140673698888

> <JCHEM_PKA_STRONGEST_BASIC>
8.933044926473036

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
42.657900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-acetonylcysteine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03858

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Acetonylcysteine

$$$$


definition_checksum: c3f67bdad5500ff843bda1a9fff9365f
format: sdf
definition:
  Mrv0541 02231217142D          

 12 12  0  0  1  0            999 V2000
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03859

> <SMILES>
OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5S/c7-1-2-3(8)4(9)5(10)6(12)11-2/h2-10,12H,1H2/t2-,3-,4+,5-,6+/m1/s1

> <INCHI_KEY>
InChIKey=JUSMHIGDXPKSID-DVKNGEFBSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.28931727972294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
196.040544184

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-1.9654307136666667

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MASS>
196.221

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.695860462693581

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.643545154822897

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979745735197704

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
42.14379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-thio-β-D-glucopyranose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03859

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Thio-Beta-D-Glucopyranose

$$$$


definition_checksum: 01da3f0c17770342fc36b90bf57f5993
format: sdf
definition:
  Mrv0541 02231217142D          

 38 41  0  0  1  0            999 V2000
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2907    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2907    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7755    5.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0772    5.9326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8222    5.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5922    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0772    7.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5762    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  1  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 19 38  1  0  0  0  0
 38 28  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03860

> <SMILES>
CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1CC2=CC(O)=CC=C2[C@H]2CC[C@]3(C)[C@H](O)CC[C@H]3[C@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C34H55NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-25-23-26-24-27(36)16-17-28(26)29-20-21-34(2)30(33(25)29)18-19-31(34)37/h16-17,24-25,29-31,33,36-37H,4-15,18-23H2,1-3H3/t25-,29-,30+,31-,33-,34+/m1/s1

> <INCHI_KEY>
InChIKey=BVVFOLSZMQVDKV-ILEXQBCSSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
66.30701114441851

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
525.418194631

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H55NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-butyl-11-[(1S,9R,10R,11S,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-9-yl]-N-methylundecanamide

> <ALOGPS_LOGP>
7.88

> <JCHEM_LOGP>
8.122273841999998

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MASS>
525.8054

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377686077764185

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.320842869444833

> <JCHEM_PKA_STRONGEST_BASIC>
0.2873500570354156

> <JCHEM_POLAR_SURFACE_AREA>
60.77000000000001

> <JCHEM_REFRACTIVITY>
157.6179

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-butyl-11-[(1S,9R,10R,11S,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-9-yl]-N-methylundecanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03860

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Butyl-11-[(7r,8r,9s,13s,14s,17s)-3,17-Dihydroxy-13-Methyl-7,8,9,11,12,13,14,15,16,17-Decahydro-6h-Cyclopenta[a]Phenanthren-7-Yl]-N-Methylundecanamide

$$$$


definition_checksum: 0c089c90210d11b0986e15994d564fb3
format: sdf
definition:
  Mrv0541 02231217142D          

 14 14  0  0  1  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03861

> <SMILES>
CC(=O)N[C@@H]1NC[C@@H](CO)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O4/c1-4(12)10-8-7(14)6(13)5(3-11)2-9-8/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6-,7+,8-/m0/s1

> <INCHI_KEY>
InChIKey=IWVRQJNSUOIUFV-HSNKUXOKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.649298869206124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
204.11100701

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H16N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-2-yl]acetamide

> <ALOGPS_LOGP>
-1.73

> <JCHEM_LOGP>
-2.913648601666667

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MASS>
204.2236

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.205130876852309

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.39002520120862

> <JCHEM_PKA_STRONGEST_BASIC>
7.252345849853443

> <JCHEM_POLAR_SURFACE_AREA>
101.82000000000001

> <JCHEM_REFRACTIVITY>
47.6303

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-2-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03861

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2r,3r,4s,5r)-2-Acetamido-3,4-Dihydroxy-5-Hydroxymethyl-Piperidinium

$$$$


definition_checksum: 1fb59fcda697f76fc5b1649f9ac99501
format: sdf
definition:
  Mrv0541 02231217142D          

 10 10  0  0  1  0            999 V2000
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03862

> <SMILES>
OC[C@H]1ONC[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO4/c7-2-4-5(9)3(8)1-6-10-4/h3-9H,1-2H2/t3-,4-,5+/m1/s1

> <INCHI_KEY>
InChIKey=KHVCOYGKHDJPBZ-WDCZJNDASA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.860715443769076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
149.068807845

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5S,6R)-6-(hydroxymethyl)-1,2-oxazinane-4,5-diol

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-2.2013893606666666

> <ALOGPS_LOGS>
0.72

> <JCHEM_MASS>
149.1451

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.314390819399822

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.942457355488905

> <JCHEM_PKA_STRONGEST_BASIC>
4.0646717044359475

> <JCHEM_POLAR_SURFACE_AREA>
81.95

> <JCHEM_REFRACTIVITY>
42.57699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.83e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrooxazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03862

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tetrahydrooxazine

$$$$


definition_checksum: 31d146ca98f96250fe1fc24cb936e522
format: sdf
definition:
  Mrv0541 02231217142D          

 12 12  0  0  1  0            999 V2000
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03863

> <SMILES>
CO[C@H]1[C@@H](O)O[C@@H](C)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O5/c1-3-4(8)5(9)6(11-2)7(10)12-3/h3-10H,1-2H3/t3-,4-,5+,6+,7-/m0/s1

> <INCHI_KEY>
InChIKey=YLAMTMNJXPWCQN-TYDWOXHJSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.15905304889635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
178.084123558

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-3-methoxy-6-methyloxane-2,4,5-triol

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-1.2425027476666664

> <ALOGPS_LOGS>
0.61

> <JCHEM_MASS>
178.1831

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.836801300230196

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.33113857942571

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6123843330734404

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
39.1309

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.23e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-O-methyl fucose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03863

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-O-Methyl Fucose

$$$$


definition_checksum: fb8ee94dd40091ceb79acf63e9aa51e8
format: sdf
definition:
  Mrv0541 02231217142D          

  6  5  0  0  1  0            999 V2000
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03864

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2/t3-/m1/s1

> <INCHI_KEY>
InChIKey=PJUIMOJAAPLTRJ-GSVOUGTGSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.977376530914562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
108.02450019

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H8O2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-sulfanylpropane-1,2-diol

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-0.7435520866666667

> <ALOGPS_LOGS>
-0.43

> <JCHEM_MASS>
108.159

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.443990512048067

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.920232378085888

> <JCHEM_PKA_STRONGEST_BASIC>
-2.947408625387781

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
26.698700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
monothioglycerol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03864

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Monothioglycerol

$$$$


name: 132
definition_checksum: 9abcda4c592e94d71128fc9ae0664a92
format: sdf
definition:
132
  Mrv0541 02231217142D          

 26 29  0  0  0  0            999 V2000
    3.0137   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137   -1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992   -1.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426   -0.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282    1.0240    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8001   -1.2934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098   -0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9223   -1.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473   -1.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598   -0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473    0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9223    0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098    0.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3973    1.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848    2.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598    2.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473    1.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -1.4510    0.0000 Cl  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
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  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 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
 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
 24 25  2  0  0  0  0
M  CHG  1   9   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03865

> <SMILES>
NC(=[NH2+])C1=CC2=C(NC(=C2)C2=CC=CC(=C2O)C2=CC=CC=C2)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C21H16ClN3O/c22-17-11-18-13(9-16(17)21(23)24)10-19(25-18)15-8-4-7-14(20(15)26)12-5-2-1-3-6-12/h1-11,25-26H,(H3,23,24)/p+1

> <INCHI_KEY>
InChIKey=FEKRWNWZMOSVBX-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.755411581258784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
362.106014888

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C21H17ClN3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{amino[6-chloro-2-(2-hydroxy-3-phenylphenyl)-1H-indol-5-yl]methylidene}azanium

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
3.9732921997267905

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MASS>
362.832

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.802339527247891

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.268178370829292

> <JCHEM_PKA_STRONGEST_BASIC>
10.06251940711573

> <JCHEM_POLAR_SURFACE_AREA>
87.63000000000001

> <JCHEM_REFRACTIVITY>
116.5526

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{amino[6-chloro-2-(2-hydroxy-3-phenylphenyl)-1H-indol-5-yl]methylidene}azanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03865

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Chloro-2-(2-Hydroxy-Biphenyl-3-Yl)-1h-Indole-5-Carboxamidine

$$$$


name: PGX
definition_checksum: 2347324d8915c1fa38f957d292716d52
format: sdf
definition:
PGX
  Mrv0541 02231217142D          

 31 32  0  0  0  0            999 V2000
    1.0661   -4.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -3.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112   -3.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788   -2.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   -1.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044   -1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141   -0.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817   -0.0914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8122    0.2789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7421    1.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821    0.9993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7866    0.5340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0015    0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069    0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950    0.4616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5776    1.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    1.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5495    3.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    3.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8757   -4.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241   -4.7737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877   -0.1114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224    0.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004   -0.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177   -0.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222   -0.4747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8130   -0.3051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055    1.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4037    0.0931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665    0.8583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  2  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  6  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 28  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 29  1  1  0  0  0
 12 13  1  6  0  0  0
 12 30  1  1  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  1  0  0  0
 15 31  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  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>
DB03866

> <SMILES>
[H][C@@](CCCCC)(OO)\C=C\[C@@]1([H])[C@@]2([H])C[C@]([H])(OO2)[C@]1([H])C\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1

> <INCHI_KEY>
InChIKey=SGUKUZOVHSFKPH-YNNPMVKQSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.84761069185284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
368.219888756

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H32O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroperoxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
4.406262963333332

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MASS>
368.4645

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.712417615263744

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.355293577134534

> <JCHEM_PKA_STRONGEST_BASIC>
-4.23678854343082

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
99.3921

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prostaglandin G2

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03866

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Prostaglandin G2

$$$$


definition_checksum: c541533a73faca8023bfae7bdd4a814a
format: sdf
definition:
  Mrv0541 02231217142D          

 16 16  0  0  1  0            999 V2000
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  CHG  2  11   1  12  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03867

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1

> <INCHI_KEY>
InChIKey=FBTSQILOGYXGMD-LURJTMIESA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.521290237444433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
226.05897144

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10N2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-1.5507709576955755

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MASS>
226.1861

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.336996912490519

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9583902396474739

> <JCHEM_PKA_STRONGEST_BASIC>
9.475774135091417

> <JCHEM_POLAR_SURFACE_AREA>
129.37

> <JCHEM_REFRACTIVITY>
54.42190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meta-nitro-tyrosine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03867

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Meta-Nitro-Tyrosine

$$$$


definition_checksum: 5b94eef148dd0ef231bb7ca17805f5db
format: sdf
definition:
  Mrv0541 02231217142D          

 13 13  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    1.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  6  0  0  0
  4 11  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03868

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7+/m0/s1

> <INCHI_KEY>
InChIKey=WVMWZWGZRAXUBK-JLEYCGRDSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.313538336427317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
190.047738052

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H10O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,4R)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-2.0552498786666664

> <ALOGPS_LOGS>
0.57

> <JCHEM_MASS>
190.1507

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.359570129279927

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.304489138555496

> <JCHEM_PKA_STRONGEST_BASIC>
-3.272742784069651

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
38.6974

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.02e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-dehydroquinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03868

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Dehydroquinic Acid

$$$$


definition_checksum: 5bf3f20a85998144c0e254d26fe1b897
format: sdf
definition:
  Mrv0541 02231217142D          

 29 31  0  0  1  0            999 V2000
   -6.4907    3.4622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4907    2.6372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2052    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9196    2.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762    1.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617    2.6372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473    2.2247    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598    1.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348    2.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328    1.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    1.8122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4502    2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    1.5347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3106    0.8202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9751    0.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    0.9917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7307    0.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777    1.6209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    1.3434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    2.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    2.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    3.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    3.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389    3.5616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    2.6054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  1  0  0  0
 15 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  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
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03869

> <SMILES>
N[C@H](CO)C(=O)NS(=O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N7O8S/c14-5(1-21)12(24)19-29(25,26)27-2-6-8(22)9(23)13(28-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/t5-,6+,8+,9-,13-/m1/s1

> <INCHI_KEY>
InChIKey=HQXFJGONGJPTLZ-FLNYCXGNSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
38.78879309090499

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
433.101581309

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H19N7O8S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-1-[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonyl)amino]-3-hydroxypropan-1-one

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-4.975941777113448

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MASS>
433.397

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.460624445787015

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7138649387581104

> <JCHEM_PKA_STRONGEST_BASIC>
6.246331484793101

> <JCHEM_POLAR_SURFACE_AREA>
238.02999999999994

> <JCHEM_REFRACTIVITY>
93.686

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-1-({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl}amino)-3-hydroxypropan-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03869

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5'-O-(N-(L-Seryl)-Sulfamoyl)Adenosine

$$$$


definition_checksum: 1d413d4a1ab0010fb52d58c58b326497
format: sdf
definition:
  Mrv0541 02231217142D          

 19 20  0  0  1  0            999 V2000
    2.7512   -0.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1393   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188   -3.1499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1661   -3.8173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1694   -4.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866   -3.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -2.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372   -2.3099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1728   -1.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168   -2.3962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4682   -1.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9341   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4888   -1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  1  0  0  0
  5 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03870

> <SMILES>
OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)CO[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O9/c11-1-4-5(13)6(14)10(18-4)19-8-3(12)2-17-9(16)7(8)15/h3-16H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-/m0/s1

> <INCHI_KEY>
InChIKey=XAQWBYJKZNCZPL-BAUARHHTSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
25.67648459165834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
282.095082174

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H18O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5S)-4-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}oxane-2,3,5-triol

> <ALOGPS_LOGP>
-2.92

> <JCHEM_LOGP>
-3.442704979666666

> <ALOGPS_LOGS>
0.36

> <JCHEM_MASS>
282.2445

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.246626605758712

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.272141179909584

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811434808996955

> <JCHEM_POLAR_SURFACE_AREA>
149.07

> <JCHEM_REFRACTIVITY>
56.411699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.43e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5S)-4-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}oxane-2,3,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03870

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ara-Alpha(1,3)-Xyl

$$$$


definition_checksum: 341048a548b37a16004fa5d8eba1c034
format: sdf
definition:
  Mrv0541 02231217142D          

 30 36  0  0  0  0            999 V2000
    4.7452    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2602    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    0.3263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4096   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042   -1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -1.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6208   -2.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9198   -2.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463   -0.8791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196    0.0713    0.0000 Ru  0  2  0  0  0  0  0  0  0  0  0  0
    2.3196    0.8963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521    1.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071    2.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321    2.1659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    1.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196   -0.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9327   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611   -2.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765   -2.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -1.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350   -1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    0.3263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  1  6  4  0  0  0  0
  5  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
  7 12  4  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  4  0  0  0  0
 20 21  4  0  0  0  0
 21 22  4  0  0  0  0
 22 23  4  0  0  0  0
 23 24  4  0  0  0  0
 19 24  4  0  0  0  0
 24 25  1  0  0  0  0
 25 26  4  0  0  0  0
 26 27  4  0  0  0  0
 27 28  4  0  0  0  0
 28 29  4  0  0  0  0
 29 30  4  0  0  0  0
 13 30  1  0  0  0  0
 25 30  4  0  0  0  0
M  CHG  1  13   2
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03871

> <SMILES>
C1=CN(C=N1)[Ru++]123n4ccccc4-c4ccccn14.c1ccn2c(c1)-c1ccccn31

> <INCHI_IDENTIFIER>
InChI=1S/2C10H8N2.C3H3N2.Ru/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-2-5-3-4-1;/h2*1-8H;1-3H;/q-2;;-1;+5/b10-9-;;;

> <INCHI_KEY>
InChIKey=GVITYPUIQGNBFS-BZKIHGKGSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
42.28285111561959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
481.071469141

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C23H19N6Ru

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_LOGP>
2.6408999999999994

> <JCHEM_MASS>
480.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
4.272267577210121

> <JCHEM_POLAR_SURFACE_AREA>
37.54

> <JCHEM_REFRACTIVITY>
120.37190000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03871

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Lambda-Bis(2,2'-Bipyridine)Imidazole Ruthenium (Ii)

$$$$


definition_checksum: 0bc614be52a252a1699144c9e53a35bf
format: sdf
definition:
  Mrv0541 02231217142D          

  9  9  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03872

> <SMILES>
C[C@@H]1O[C@H](O)CC[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O3/c1-4-5(7)2-3-6(8)9-4/h4-8H,2-3H2,1H3/t4-,5+,6-/m0/s1

> <INCHI_KEY>
InChIKey=ZCYMCBOUZXAAJG-JKUQZMGJSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.708145158550069

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
132.07864425

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R,6S)-6-methyloxane-2,5-diol

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-0.27633842333333325

> <ALOGPS_LOGS>
0.73

> <JCHEM_MASS>
132.1577

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.217756207302767

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.453801140718507

> <JCHEM_PKA_STRONGEST_BASIC>
-3.150836529283331

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
32.0751

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.07e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dideoxyfucose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03872

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,3-Dideoxyfucose

$$$$


name: A80
definition_checksum: b4d8df94f5b7484ad5b8ecf0b6dc58d8
format: sdf
definition:
A80
  Mrv0541 02231217142D          

 26 28  0  0  0  0            999 V2000
   -2.1118   -0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263    0.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118    1.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974    0.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829    1.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    0.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829   -0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461   -0.3635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750   -0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6039   -0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6039   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895   -1.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3184   -1.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991   -1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7245    2.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605    0.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329   -1.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3184   -2.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  2  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 25  1  0  0  0  0
 19 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03873

> <SMILES>
CC1(C)C=CC(C)(C)C2=CC(NC(=O)C3=CC=C(C=C3)C(O)=O)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H23NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-13H,1-4H3,(H,23,24)(H,25,26)

> <INCHI_KEY>
InChIKey=WBOCVKMMQAUCOC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.71720074703905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
349.167793607

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H23NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(5,5,8,8-tetramethyl-5,8-dihydronaphthalen-2-yl)carbamoyl]benzoic acid

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
4.987178511666667

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MASS>
349.4229

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.985950119261187

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6937818263410658

> <JCHEM_PKA_STRONGEST_BASIC>
-4.043729668796776

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
105.4939

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.99e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(5,5,8,8-tetramethylnaphthalen-2-yl)carbamoyl]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03873

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(5,5,8,8-Tetramethyl-5,8-Dihydro-Naphthalen-2-Yl)-Terephthalamic Acid

$$$$


definition_checksum: b33d03800f6f42d6d65f90eb4ac7a69c
format: sdf
definition:
  Mrv0541 02231217142D          

 30 29  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8112    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8112   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5256    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2401    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9546    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6690    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6690   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3835    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3835    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0980    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0980    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3835    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8124    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  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
 21 22  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  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
 28 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03874

> <SMILES>
CN(C)CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H51N/c1-25(2)15-11-18-28(5)21-12-19-26(3)16-9-10-17-27(4)20-13-22-29(6)23-14-24-30(7)8/h15-17,21-22H,9-14,18-20,23-24H2,1-8H3/b26-16+,27-17+,28-21+,29-22+

> <INCHI_KEY>
InChIKey=OBYAAZRQFIVRJS-GUUMBNHASA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
56.35573879529602

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
413.402150637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H51N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethyl[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaen-1-yl]amine

> <ALOGPS_LOGP>
8.00

> <JCHEM_LOGP>
8.923502525333333

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MASS>
413.7219

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.855800806539282

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
143.67270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaen-1-yl]amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03874

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4e,8e,12z,16z)-N,N,4,8,13,17,21-Heptamethyldocosa-4,8,12,16,20-Pentaen-1-Amine

$$$$


definition_checksum: c55f66cc86f8f1755ff53819cab36c07
format: sdf
definition:
  Mrv0541 02231217142D          

 59 70  0  0  0  0            999 V2000
    2.0594   -2.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238   -1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9313   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0747   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9904    0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108    0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464    1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8410    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279    2.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279    3.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866    4.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    3.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    2.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866    2.4084    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.0527   -0.2549    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.8732   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2087   -1.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 26  1  1  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
  7 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  6  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 32  1  1  0  0  0
 39 44  1  0  0  0  0
 45 32  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 32  1  1  0  0  0
 51 56  1  0  0  0  0
 57 32  1  6  0  0  0
  4 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
  2 59  1  0  0  0  0
M  CHG  1  32   2
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03875

> <SMILES>
CC1=CC2=C3C=C(CCCCCCCCC(=O)N[C@H]4[C@H]5C[C@@H]6C[C@@H](C[C@H]4C6)C5)C=CN3[Ru++]34(N5C=CC=CC5=C5C=CC=CN35)(N3C=CC=CC3=C3C=CC=CN43)N2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H41N3O.2C10H8N2.Ru/c1-21-10-12-31-27(14-21)28-20-22(11-13-32-28)8-6-4-2-3-5-7-9-29(34)33-30-25-16-23-15-24(18-25)19-26(30)17-23;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h10-14,20,23-26,30H,2-9,15-19H2,1H3,(H,33,34);2*1-8H;/q3*-2;+8/b28-27-;2*10-9-;/t23-,24+,25-,26+,30-;;;

> <INCHI_KEY>
InChIKey=IGSCYCAKHRXAKK-KBBCMHLPSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
91.9909476534639

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
873.366808984

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C50H57N7ORu

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-(8-{[(1S,3S,5R,7S)-adamantan-2-yl]carbamoyl}octyl)-4-methyl-7,7',7'',9,9',9''-hexaaza-8-ruthena-8,8',8''-spiroter[tricyclo[7.4.0.0^{2,7}]tridecane]-1,1',1'',3,3',3'',5,5',5'',10,10',10'',12,12',12''-pentadecaene-8,8-bis(ylium)

> <JCHEM_LOGP>
9.7804

> <JCHEM_MASS>
873.1

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.126040723665966

> <JCHEM_PKA_STRONGEST_BASIC>
7.062836353407148

> <JCHEM_POLAR_SURFACE_AREA>
48.54000000000001

> <JCHEM_REFRACTIVITY>
250.40190000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
12-(8-{[(1S,3S,5R,7S)-adamantan-2-yl]carbamoyl}octyl)-4-methyl-7,7',7'',9,9',9''-hexaaza-8-ruthena-8,8',8''-spiroter[tricyclo[7.4.0.0^{2,7}]tridecane]-1,1',1'',3,3',3'',5,5',5'',10,10',10'',12,12',12''-pentadecaene-8,8-bis(ylium)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03875

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Delta-Bis(2,2'-Bipyridine)-(5-Methyl-2-2'-Bipyridine)-C9-Adamantane Ruthenium (Ii)

$$$$


