# compounds

definition_checksum: 4a38d19eae0190bde26475169e05f797
format: sdf
definition:
  Mrv0541 02231216552D          

 13 13  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 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 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
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 S   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
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03406

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O5S/c1-11-7-5(10)4(9)6(13)3(2-8)12-7/h3-10,13H,2H2,1H3/t3-,4-,5-,6-,7-/m0/s1

> <INCHI_KEY>
InChIKey=PFROTWRHYMLGHR-RRNSMKEASA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.35700008747738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
210.056194248

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14O5S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-1.3341257456666669

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MASS>
210.248

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.470204001327147

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.499487898526706

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9603657616113654

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
46.8846

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-(hydroxymethyl)-2-methoxy-5-sulfanyloxane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03406

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
O1-Methyl-4-Deoxy-4-Thio-Alpha-D-Glucose

$$$$


definition_checksum: 9bcf998ac5de299f590d49f7f12c05f2
format: sdf
definition:
  Mrv0541 02231216552D          

 11 11  0  0  0  0            999 V2000
    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
    0.0000    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
   -0.7145   -0.4125    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
   -1.4289    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
  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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  CHG  2   9   1  10  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03407

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H

> <INCHI_KEY>
InChIKey=XJNPNXSISMKQEX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.073976390134913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
155.021857653

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H5NO4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.3060993619999999

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MASS>
155.1082

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.180151239801368

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.16576527745959

> <JCHEM_PKA_STRONGEST_BASIC>
-6.383363801789106

> <JCHEM_POLAR_SURFACE_AREA>
86.28

> <JCHEM_REFRACTIVITY>
37.3445

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-nitrocatechol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03407

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Nitrocatechol

$$$$


definition_checksum: bfc1b5c6337104870f131bfb445d6635
format: sdf
definition:
  Mrv0541 02231216552D          

 16 15  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
    5.1414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  2  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 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    0.9059    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  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 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  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03408

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5+/m0/s1

> <INCHI_KEY>
InChIKey=RITKHVBHSGLULN-CRCLSJGQSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
23.69279776947294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
250.062342258

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H14N2O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-2.53

> <JCHEM_LOGP>
-3.772326987239589

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MASS>
250.272

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.778372406015623

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.909886853124

> <JCHEM_PKA_STRONGEST_BASIC>
9.239048816250255

> <JCHEM_POLAR_SURFACE_AREA>
129.72000000000003

> <JCHEM_REFRACTIVITY>
56.31140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gamma-glutamylcysteine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03408

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Gamma-Glutamylcysteine

$$$$


definition_checksum: cf2b1ae45e3a23a085807cf4b5da9b93
format: sdf
definition:
  Mrv0541 02231216552D          

 12 13  0  0  1  0            999 V2000
   -0.5837   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    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
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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
  6 11  1  0  0  0  0
 11 12  1  1  0  0  0
  4 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03409

> <SMILES>
OC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7+,8-/m0/s1

> <INCHI_KEY>
InChIKey=CQYBNXGHMBNGCG-RNJXMRFFSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.517058287848187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
169.110278729

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H15NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3aS,7aR)-octahydro-1H-indole-2-carboxylic acid

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-1.2837219080152387

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MASS>
169.2209

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.090432968478146

> <JCHEM_PKA_STRONGEST_BASIC>
11.641950962391657

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
44.277499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3aS,7aR)-octahydro-1H-indole-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03409

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Octahydroindole-2-Carboxylic Acid

$$$$


definition_checksum: b5cb19a783a884f69c404a8b3bc2c7f8
format: sdf
definition:
  Mrv0541 02231216552D          

 12 13  0  0  0  0            999 V2000
    0.0000   -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  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
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03410

> <SMILES>
OC1=CC(=O)C2=CC=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,11H

> <INCHI_KEY>
InChIKey=OWBBAPRUYLEWRR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.323106981703434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
162.031694058

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H6O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
1.8054621266666664

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MASS>
162.1421

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.566893088573853

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.792546902935476

> <JCHEM_PKA_STRONGEST_BASIC>
-5.512864088523751

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
52.566600000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxycoumarin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03410

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-hydroxycoumarin

$$$$


definition_checksum: 8e5dbb83b64a77cd9691e5798b269fb3
format: sdf
definition:
  Mrv0541 02231216552D          

  9  9  0  0  1  0            999 V2000
    2.6329    0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  2  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 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03411

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4-,5-/m0/s1

> <INCHI_KEY>
InChIKey=OQEBIHBLFRADNM-YUPRTTJUSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.097954411648923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
133.073893223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S)-2-(hydroxymethyl)pyrrolidine-3,4-diol

> <ALOGPS_LOGP>
-1.83

> <JCHEM_LOGP>
-2.2554082409999996

> <ALOGPS_LOGS>
0.69

> <JCHEM_MASS>
133.1457

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.628828479465383

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.318700802503066

> <JCHEM_PKA_STRONGEST_BASIC>
9.360543824381354

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
30.611899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.59e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S)-2-(hydroxymethyl)pyrrolidine-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03411

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Hydroxymethyl-Pyrrolidine-3,4-Diol

$$$$


definition_checksum: c17f80685e763b703f8534ee4855ac03
format: sdf
definition:
  Mrv0541 02231216552D          

 10  9  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 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
    1.0461    1.4289    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  1  0  0  0  0
  6  7  1  0  0  0  0
  2  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>
DB03412

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO3/c7-5(6(9)10)3-1-2-4-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m0/s1

> <INCHI_KEY>
InChIKey=OLUWXTFAPJJWPL-YFKPBYRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.548284196607096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
147.089543287

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-6-hydroxyhexanoic acid

> <ALOGPS_LOGP>
-2.94

> <JCHEM_LOGP>
-2.8659076406581523

> <ALOGPS_LOGS>
-0.16

> <JCHEM_MASS>
147.1723

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.84390115987971

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4582763951696154

> <JCHEM_PKA_STRONGEST_BASIC>
9.526513736833133

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
36.152

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-D-norleucine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03412

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Hydroxy-L-Norleucine

$$$$


definition_checksum: ce3144baaca718299deb7aef6afbc7b0
format: sdf
definition:
  Mrv0541 02231216552D          

 24 25  0  0  1  0            999 V2000
    1.4243   -4.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112   -4.4075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0042   -4.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -3.8645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1437   -3.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974   -3.5870    0.0000 C   0  0  1  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
    2.3264   -3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408   -3.1745    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.6283   -2.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533   -3.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -2.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698   -3.1745    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1842   -3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823   -2.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573   -3.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288   -3.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137   -4.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342   -4.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697   -3.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6902   -3.5196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848   -2.9384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -3.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -2.3572    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
  9  8  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
  4 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03413

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O11P2/c12-5-3-8(11-2-1-7(13)10-9(11)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,10,13,14)(H2,15,16,17)/t5-,6+,8-/m1/s1

> <INCHI_KEY>
InChIKey=QHWZTVCCBMIIKE-GKROBHDKSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
30.232387024219406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
388.007282324

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H14N2O11P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-2.0599685889999995

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MASS>
388.1618

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1904051655109784

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7717479360816935

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240344155883659

> <JCHEM_POLAR_SURFACE_AREA>
192.16000000000003

> <JCHEM_REFRACTIVITY>
72.8007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S,3R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03413

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Deoxyuridine-5'-Diphosphate

$$$$


definition_checksum: 02ad4e481b2824cf1d7cda1246930cad
format: sdf
definition:
  Mrv0541 02231216552D          

 12 12  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    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 S   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
  5  6  1  0  0  0  0
  4  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
  2 11  1  0  0  0  0
 11 12  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03414

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO4S/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6-/m1/s1

> <INCHI_KEY>
InChIKey=FGVRMLQUWLZGLJ-VFUOTHLCSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.792150537232978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
195.056528599

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13NO4S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.48

> <JCHEM_LOGP>
-2.7282901956666668

> <ALOGPS_LOGS>
0.08

> <JCHEM_MASS>
195.237

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.781101466815961

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.770893192206191

> <JCHEM_PKA_STRONGEST_BASIC>
7.101011513593804

> <JCHEM_POLAR_SURFACE_AREA>
106.94000000000001

> <JCHEM_REFRACTIVITY>
43.9317

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-amino-6-(hydroxymethyl)thiane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03414

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Thio-a/B-D-Mannopyranosylamine

$$$$


definition_checksum: 7d6ccc0a48c59dc8f184ad81c9cfb0b6
format: sdf
definition:
  Mrv0541 02231216552D          

 57 59  0  0  1  0            999 V2000
  -20.3850    5.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6911    5.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9577    5.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2638    5.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5304    5.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8365    5.2769    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1031    5.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4093    5.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4489    4.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6758    5.5859    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9820    5.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2485    5.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5547    5.0709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8212    5.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7816    6.2726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1274    5.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3939    5.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7001    4.9335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9666    5.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9270    6.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2728    4.8648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3125    4.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5393    5.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1616    4.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9170    5.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8059    5.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1120    5.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3786    5.5516    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0009    4.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7563    6.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451    5.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9513    5.4829    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3976    4.7891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049    6.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575    5.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240    5.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302    4.9679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0612    5.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    4.6279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9857    3.9341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6867    3.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    4.1442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4224    3.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938    3.9146    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015    4.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862    3.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9653    4.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844    4.6746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063    4.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752    4.3346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5285    5.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138    6.1644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946    6.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924    6.5401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094    5.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072    5.5341    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
  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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  1  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 32 31  1  1  0  0  0
 32 33  1  6  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  2  0  0  0  0
 39 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 48 52  1  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
 56 57  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03415

> <SMILES>
CCCCCSCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C28H48N7O17P3S2/c1-4-5-6-10-56-13-19(37)57-11-9-30-18(36)7-8-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21+,22-,23+,27+/m0/s1

> <INCHI_KEY>
InChIKey=JMFXDZKFFYUOAN-AJHJKSEASA-N

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
84.20692275137861

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
911.176094061

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H48N7O17P3S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3S)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[2-(pentylsulfanyl)acetyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
-4.696946523299687

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MASS>
911.769

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.833404517617852

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.62999999999994

> <JCHEM_REFRACTIVITY>
203.21200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3S)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[2-(pentylsulfanyl)acetyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03415

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Thiaoctanoyl-Coenzyme A

$$$$


definition_checksum: 99dbfb0951ffc3f7720f89b335064d2e
format: sdf
definition:
  Mrv0541 02231216552D          

 22 23  0  0  0  0            999 V2000
   -7.5441    7.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0591    6.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2387    6.5868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7537    5.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0893    5.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6044    4.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7839    4.5845    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.3714    5.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5644    5.1274    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782    4.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637    3.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492    4.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348    3.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203    4.3069    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.0942    4.7194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2078    3.5924    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0328    5.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2319    3.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4034    3.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9098    5.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2453    4.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3947    5.7469    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  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  6  0  0  0
 14 16  1  1  0  0  0
 14 17  2  0  0  0  0
 10 18  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  2 22  1  0  0  0  0
M  CHG  2   7   1  16  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03416

> <SMILES>
CC1=C(CCO[P@](O)([O-])=O)SC=[N+]1CC1=CN=C(C)N=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)

> <INCHI_KEY>
InChIKey=HZSAJDVWZRBGIF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.05443579082613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
344.070812254

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H17N4O4PS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-(hydrogen phosphonatooxy)ethyl]-4-methyl-1,3-thiazol-3-ium

> <ALOGPS_LOGP>
-1.68

> <JCHEM_LOGP>
-5.696316403221144

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MASS>
344.327

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.658998840654446

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.658998840654446

> <JCHEM_PKA_STRONGEST_BASIC>
5.507552519532349

> <JCHEM_POLAR_SURFACE_AREA>
125.27000000000001

> <JCHEM_REFRACTIVITY>
83.15090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiamin phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03416

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thiamin Phosphate

$$$$


definition_checksum: 89c77236f3bbdedb9d1fa9c146e84e11
format: sdf
definition:
  Mrv0541 02231216552D          

 30 30  0  0  1  0            999 V2000
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 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
    3.5724    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 N   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    2.8875    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
    2.8579    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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  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
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 18 26  1  6  0  0  0
 26 27  2  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03417

> <SMILES>
CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N[C@H]([C@@H](CCCNC(N)=N)C=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H33N7O5/c1-18(2,3)23-17(30)25-9-7-24(8-10-25)16(29)22-13(14(27)28)12(11-26)5-4-6-21-15(19)20/h11-13H,4-10H2,1-3H3,(H,22,29)(H,23,30)(H,27,28)(H4,19,20,21)/t12-,13+/m0/s1

> <INCHI_KEY>
InChIKey=BVNQCAHTTOIOEK-QWHCGFSZSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
45.38870637803042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
427.254317201

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H33N7O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-({[4-(tert-butylcarbamoyl)piperazin-1-yl]carbonyl}amino)-6-carbamimidamido-3-formylhexanoic acid

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-3.5185647946461867

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MASS>
427.4985

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.538921986242261

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4283736023264515

> <JCHEM_PKA_STRONGEST_BASIC>
12.040496912997835

> <JCHEM_POLAR_SURFACE_AREA>
180.95

> <JCHEM_REFRACTIVITY>
119.29879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-{[4-(tert-butylcarbamoyl)piperazin-1-yl]carbonylamino}-6-carbamimidamido-3-formylhexanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03417

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(4-Tert-Butylcarbamoyl-Piperazine-1-Carbonyl)-3-(3-Guanidino-Propyl)-4-Oxo-Azetidine-2-Carboxylic Acid

$$$$


definition_checksum: c5dbf7dfa5e712105f3e71f2b4552b03
format: sdf
definition:
  Mrv0541 02231216552D          

 45 52  0  0  1  0            999 V2000
    0.2269    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404    1.7891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348    0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7985    2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3259    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1390    3.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6664    3.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    4.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4795    3.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0018    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042    1.4746    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3499    0.0000    0.0000 Fe  0  0  1  0  0  0  0  0  0  0  0  0
    5.8245    0.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2649   -0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7444   -1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956   -1.4746    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6980   -1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479   -0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752   -0.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9013   -2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739   -3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596   -4.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608   -3.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7245   -2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1649   -3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0645   -0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1183    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8159    0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7833    1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4809    2.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4483    2.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2111    1.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3519    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9392    1.3945    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  1  0  0  0  0
  8 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
 13 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5 27  1  0  0  0  0
 18 27  1  0  0  0  0
 26 28  2  0  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 30 34  2  0  0  0  0
 22 34  1  0  0  0  0
 34 35  1  0  0  0  0
 20 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 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
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 38 44  1  0  0  0  0
 19 44  1  0  0  0  0
 44 45  2  0  0  0  0
 16 45  1  0  0  0  0
M  CHG  2  17   1  23   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03418

> <SMILES>
CC(=O)C1=C2C=C3C(C)=C(CCC(O)=O)C4=[N+]3[Fe@@]35N6C(=CC7=[N+]3C(=CC(N25)=C1C)C(C(O)=C)=C7C)C(C)=C(CCC(O)=O)C6=C4

> <INCHI_IDENTIFIER>
InChI=1S/C34H34N4O6.Fe/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27;/h11-14H,5,7-10H2,1-4,6H3,(H5,35,36,37,38,39,40,41,42,43,44);/q;+4/p-2/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-;

> <INCHI_KEY>
InChIKey=BCMMAWSTAFYQMK-IDTMDVKXSA-L

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
71.37599140754524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
648.167126909

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C34H32FeN4O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-10-acetyl-15,19-bis(2-carboxyethyl)-5-(1-hydroxyethenyl)-4,9,14,20-tetramethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
-0.6740483829434923

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MASS>
648.486

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.840799193971527

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.238149092071817

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9223676045772295

> <JCHEM_POLAR_SURFACE_AREA>
129.52

> <JCHEM_REFRACTIVITY>
172.37820000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacetyldeuteroheme

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03418

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Diacetyldeuteroheme

$$$$


definition_checksum: ef4ac9d9af489d66d55175e6c0d67318
format: sdf
definition:
  Mrv0541 02231216552D          

  8  8  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 O   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
    0.0000    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 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03419

> <SMILES>
O=C1NC=CC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)

> <INCHI_KEY>
InChIKey=ISAKRJDGNUQOIC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.365510550968738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
112.027277382

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H4N2O2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-0.8552909999999998

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MASS>
112.0868

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.791445484531952

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.768625171737702

> <JCHEM_PKA_STRONGEST_BASIC>
-5.5116186106051215

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
25.9693

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
uracil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03419

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Uracil

$$$$


definition_checksum: 701973c2008df199dfbbf919b9567d36
format: sdf
definition:
  Mrv0541 02231216552D          

 23 23  0  0  1  0            999 V2000
    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 C   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
    2.1434    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  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
    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
    0.0000    0.8250    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 C   0  0  2  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
    0.0000    2.4750    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
    0.0000    3.3000    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
   -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 O   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
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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  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  1  1  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  6 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03420

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h5-10,17,19-20H,2-3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,7-,8+,9-,10-/m1/s1

> <INCHI_KEY>
InChIKey=DAAUVSVERFXBSX-WHSUVHHGSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
31.978533682345194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
334.148849078

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H22N4O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,5S,6R)-4-carbamimidamido-5-acetamido-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.61

> <JCHEM_LOGP>
-5.822412971718488

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MASS>
334.3257

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.901516201973276

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.654179500935496

> <JCHEM_PKA_STRONGEST_BASIC>
12.130061694074092

> <JCHEM_POLAR_SURFACE_AREA>
198.22000000000003

> <JCHEM_REFRACTIVITY>
85.0247

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5S,6R)-4-carbamimidamido-5-acetamido-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03420

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,4-Deoxy-4-Guanidino-5-N-Acetyl-Neuraminic Acid

$$$$


name: I06
definition_checksum: 73bb19e5091f1daeb187439188eff675
format: sdf
definition:
I06
  Mrv0541 02231216552D          

 20 22  0  0  0  0            999 V2000
   -3.1962    0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4817   -0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672    0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672    0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4817    1.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1962    0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0528   -0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0528   -1.1598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3383    0.0777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3383    0.9027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0528    1.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0528    2.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907    0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8051   -0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196    0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8051   -1.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341   -0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196   -1.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341   -1.1598    0.0000 C   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
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03421

> <SMILES>
O=C1NN(CCC2=CC=CC=C2)C(=O)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2O2/c19-15-13-8-4-5-9-14(13)16(20)18(17-15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,19)

> <INCHI_KEY>
InChIKey=JSSVIGGKHIJEHO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.218756932726055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
266.105527702

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H14N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-phenylethyl)-1,2,3,4-tetrahydrophthalazine-1,4-dione

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.3521757519999995

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
266.2946

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.783020923103813

> <JCHEM_PKA_STRONGEST_BASIC>
-4.523719055278925

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
76.87910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-phenylethyl)-3H-phthalazine-1,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03421

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Phenethyl-2,3-Dihydro-Phthalazine-1,4-Dione

$$$$


definition_checksum: 189feb3e5eb72f4c308ef0b0e49f6916
format: sdf
definition:
  Mrv0541 02231216552D          

  8  8  0  0  0  0            999 V2000
    0.2047    2.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881    1.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849    2.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746    1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937    0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444   -0.2197    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1525   -0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957    0.8178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03422

> <SMILES>
OC(=O)C1=CSC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H3NO2S/c6-4(7)3-1-8-2-5-3/h1-2H,(H,6,7)

> <INCHI_KEY>
InChIKey=HMVYYTRDXNKRBQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.07640852485011

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
128.988449035

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H3NO2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-thiazole-4-carboxylic acid

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.6754718299999999

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MASS>
129.137

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1847303655298145

> <JCHEM_PKA_STRONGEST_BASIC>
0.05934786587400931

> <JCHEM_POLAR_SURFACE_AREA>
50.19

> <JCHEM_REFRACTIVITY>
28.150599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-thiazole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03422

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,3-Thiazole-4-Carboxylic Acid

$$$$


definition_checksum: b17b5ea2cea2f37c7edd8913b64f574e
format: sdf
definition:
  Mrv0541 02231216552D          

 26 28  0  0  1  0            999 V2000
   -0.7298    2.9221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298    2.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4443    1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587    2.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732    1.6846    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877    2.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3021    1.6846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3884    0.8642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1953    0.6926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6078    1.4071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4283    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0558    2.0202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2273    2.8272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5309   -0.0610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3379   -0.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4241   -1.0530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6704   -1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1184   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3114   -0.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0565   -1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6085   -2.3447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4155   -2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9675   -2.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153    1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992    2.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153    0.8596    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
  7  6  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
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  1  0  0  0
  9 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 24  1  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>
DB03423

> <SMILES>
N[C@@H](CC[Se]C[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC2=C1N=CN=C2N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N6O5Se/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7-,9-,10+,13+/m0/s1

> <INCHI_KEY>
InChIKey=UVSMMLABJBJNGH-SRMDEQNCSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
37.00908738741857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
432.066039608

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H20N6O5Se

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-({[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}selanyl)butanoic acid

> <ALOGPS_LOGP>
-2.54

> <JCHEM_LOGP>
-5.3131766740298945

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MASS>
431.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.472280052715373

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3131055876641091

> <JCHEM_PKA_STRONGEST_BASIC>
9.501861401195526

> <JCHEM_POLAR_SURFACE_AREA>
182.63

> <JCHEM_REFRACTIVITY>
98.04489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-({[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}selanyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03423

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Adenosyl-L-Homoselenocysteine

$$$$


definition_checksum: f6caee266090d24ce5d6d3479c03fae9
format: sdf
definition:
  Mrv0541 02231216552D          

 22 22  0  0  1  0            999 V2000
   -4.2868   -4.1250    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   -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
   -2.1434   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 N   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
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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   -4.1250    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   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    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  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  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
  5 20  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>
DB03424

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13-,14+/m1/s1

> <INCHI_KEY>
InChIKey=VGGGPCQERPFHOB-MCIONIFRSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.33893074309847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
308.173607266

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H24N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido]-4-methylpentanoic acid

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-1.099575746176378

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MASS>
308.3728

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.53306742457628

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7260025446236833

> <JCHEM_PKA_STRONGEST_BASIC>
8.348521266845225

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
82.0498

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bestatin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03424

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bestatin

> <SYNONYMS>
Ubenimex

> <BRANDS>
Bestatin

$$$$


definition_checksum: a18c7f99bb9f82093f4d4a364853e1ed
format: sdf
definition:
  Mrv0541 02231216552D          

 11 10  0  0  1  0            999 V2000
    4.6184    2.6664    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
    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  2  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    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
    1.7605    1.8414    0.0000 O   0  3  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
    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  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  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  CHG  1   7   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03425

> <SMILES>
C[C@@H](C[C@H](N)C([OH2+])=O)C(O)=O

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

> <INCHI_KEY>
InChIKey=KRKRAOXTGDJWNI-IMJSIDKUSA-O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.382002536422634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
162.076632877

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C6H12NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-2-amino-4-carboxy-4-methylbutanoic acidium

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-2.703641874600548

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MASS>
162.1638

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.348167155630496

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0136227698929807

> <JCHEM_PKA_STRONGEST_BASIC>
9.52843352090939

> <JCHEM_POLAR_SURFACE_AREA>
93.97999999999999

> <JCHEM_REFRACTIVITY>
48.29930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2s,4r-4-methylglutamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03425

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2s,4r-4-Methylglutamate

$$$$


definition_checksum: d7342dc90f014c0655bd31562090babf
format: sdf
definition:
  Mrv0541 02231216552D          

 66 67  0  0  1  0            999 V2000
    4.2868  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -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
    8.5737  -16.5000    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
   10.0026  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -16.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5762  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -18.5625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0052  -18.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -19.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7197  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -19.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -20.2125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8631  -19.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -20.2125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.2920  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -20.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -21.0375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.2920  -21.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -21.4500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8631  -22.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -21.0375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4341  -21.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -20.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2907  -21.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -19.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8618  -20.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -18.9750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8618  -18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512  -16.0875    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  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  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  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
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  6  0  0  0
 27 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 25 45  1  0  0  0  0
 45 46  1  6  0  0  0
 22 47  1  6  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  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03426

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

> <INCHI_IDENTIFIER>
InChI=1S/C51H96O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h39-41,44-52,55-60H,3-38H2,1-2H3/t39-,40-,41-,44-,45-,46+,47+,48-,49-,50-,51-/m0/s1

> <INCHI_KEY>
InChIKey=LDQFLSUQYHBXSX-QFTMNUCUSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
115.54174114306983

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
948.674922402

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C51H96O15

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-(octadecanoyloxy)-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl octadecanoate

> <ALOGPS_LOGP>
7.09

> <JCHEM_LOGP>
10.239697150666668

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MASS>
949.2989

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.432924895860126

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.910700359940154

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
231.12999999999997

> <JCHEM_REFRACTIVITY>
250.92950000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-(octadecanoyloxy)-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl octadecanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03426

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Digalactosyl Diacyl Glycerol (Dgdg)

$$$$


definition_checksum: 928ee7dbc9b46b0c5162f705b0d0b711
format: sdf
definition:
  Mrv0541 02231216562D          

 23 22  0  0  1  0            999 V2000
   12.6177    4.8099    0.0000 N   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
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    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
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3309    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    5.2224    0.0000 S   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
    7.6164    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  2  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
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    2.3349    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
   13.3322    2.7474    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  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03427

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N3O6S/c1-2-8(13(21)22)16-11(18)9(6-23)15-10(17)5-3-4-7(14)12(19)20/h2,7-9,23H,1,3-6,14H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t7-,8+,9+/m0/s1

> <INCHI_KEY>
InChIKey=JJJCGQKXGIRXKN-DJLDLDEBSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
33.252386838647475

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
347.115106109

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H21N3O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-{[(1S)-1-{[(1R)-1-carboxyprop-2-en-1-yl]carbamoyl}-2-sulfanylethyl]carbamoyl}pentanoic acid

> <ALOGPS_LOGP>
-1.90

> <JCHEM_LOGP>
-3.4971631745706606

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MASS>
347.387

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.735490233558368

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9372203265905474

> <JCHEM_PKA_STRONGEST_BASIC>
9.152404975203622

> <JCHEM_POLAR_SURFACE_AREA>
158.82

> <JCHEM_REFRACTIVITY>
82.62389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-5-{[(1S)-1-{[(1R)-1-carboxyprop-2-en-1-yl]carbamoyl}-2-sulfanylethyl]carbamoyl}pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03427

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Delta-(L-Alpha-Aminoadipoyl)-L-Cysteinyl-D-Vinylglycine

$$$$


name: SU9
definition_checksum: f94fff323baf6cb1a183f184ae069394
format: sdf
definition:
SU9
  Mrv0541 02231216562D          

 18 20  0  0  0  0            999 V2000
   -1.9402   -1.7559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607   -1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322   -0.8627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2178   -0.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047   -1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977   -0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427   -0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527    0.6214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427    1.2888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419    1.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563    1.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    1.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853   -0.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998    0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563   -0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419    0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  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
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03428

> <SMILES>
COC1=CC=C2NC(=O)\C(=C/C3=CN=CN3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)/b11-4-

> <INCHI_KEY>
InChIKey=QNUKRWAIZMBVCU-WCIBSUBMSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.930646957156277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
241.085126611

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H11N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-3-(1H-imidazol-5-ylmethylidene)-5-methoxy-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
0.9090899720000001

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MASS>
241.2453

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.828585348462486

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.59456604903109

> <JCHEM_PKA_STRONGEST_BASIC>
6.63715775017869

> <JCHEM_POLAR_SURFACE_AREA>
67.01

> <JCHEM_REFRACTIVITY>
69.0268

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-3-(3H-imidazol-4-ylmethylidene)-5-methoxy-1H-indol-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03428

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
SU9516

$$$$


definition_checksum: 5abdf9dcc5ed18c04a17a37ee88246ae
format: sdf
definition:
  Mrv0541 02231216562D          

100 99  0  0  1  0            999 V2000
   30.2230   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9375   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6520   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3664   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0809   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7954   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5099   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2243   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9388   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6533   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3677   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0822   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7967   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5112   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2256   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9401   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6546   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3690   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3690   17.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.0835   18.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.7980   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5124   18.2743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   45.2269   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9414   18.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.6559   17.8618    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   46.2434   17.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.0684   18.5762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.3703   17.4493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   48.7993   17.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.7993   16.6243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   50.2282   17.4493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   55.9440   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   57.3729   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   58.8019   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.5163   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.2308   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.9453   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.6598   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.3742   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.0887   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   64.5176   18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5  6  1  0  0  0  0
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 55 56  1  0  0  0  0
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 58 59  1  0  0  0  0
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 39 61  1  6  0  0  0
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 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
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 68 69  1  0  0  0  0
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 72 73  1  0  0  0  0
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 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 22 81  1  1  0  0  0
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 82 83  2  0  0  0  0
 82 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  1  0  0  0  0
 91 92  1  0  0  0  0
 92 93  1  0  0  0  0
 93 94  1  0  0  0  0
 94 95  1  0  0  0  0
 95 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 98  1  0  0  0  0
 98 99  1  0  0  0  0
 99100  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03429

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCC(O)CO[P@](O)(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C81H158O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h75-77,82H,5-74H2,1-4H3,(H,87,88)(H,89,90)/t76-,77-/m1/s1

> <INCHI_KEY>
InChIKey=XVTUQDWPJJBEHJ-KZCWQMDCSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
184.5076963992011

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
1465.097426654

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C81H158O17P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2,3-bis(octadecanoyloxy)propoxy][3-({[(2R)-2,3-bis(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
8.97

> <JCHEM_LOGP>
27.269666381333337

> <ALOGPS_LOGS>
-7.35

> <JCHEM_MASS>
1466.0585

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.191804358217231

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.589737614322373

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4105029523385797

> <JCHEM_POLAR_SURFACE_AREA>
236.94999999999996

> <JCHEM_REFRACTIVITY>
406.9097

> <JCHEM_ROTATABLE_BOND_COUNT>
86

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.62e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis(octadecanoyloxy)propoxy(3-{[(2R)-2,3-bis(octadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03429

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cardiolipin

$$$$


definition_checksum: 19411608e2bb1f5358a9bf36cb9f63f7
format: sdf
definition:
  Mrv0541 02231216562D          

 11 11  0  0  1  0            999 V2000
    0.0000   -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  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
    2.1434   -2.0625    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  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
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03430

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H/t8-/m1/s1

> <INCHI_KEY>
InChIKey=HOOOPXDSCKBLFG-MRVPVSSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.527119351364906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
149.047678473

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H7NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxy-2-(4-hydroxyphenyl)acetonitrile

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
0.6502191896666667

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MASS>
149.1467

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.969083556572523

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.455437104895557

> <JCHEM_PKA_STRONGEST_BASIC>
-4.195778758403649

> <JCHEM_POLAR_SURFACE_AREA>
64.25

> <JCHEM_REFRACTIVITY>
39.664

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-2-(4-hydroxyphenyl)acetonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03430

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2s)-Hydroxy(4-Hydroxyphenyl)Ethanenitrile

$$$$


definition_checksum: c78961dc8c24e0cbe495e338f7617a57
format: sdf
definition:
  Mrv0541 02231216562D          

  7  6  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 N   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  5  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
  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  1  0  0  0  0
  5  7  2  0  0  0  0
M  CHG  1   6  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03432

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m1/s1

> <INCHI_KEY>
InChIKey=QCHPKSFMDHPSNR-GSVOUGTGSA-M

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.036050319460793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
102.055503505

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C4H8NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-amino-2-methylpropanoate

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-2.6306785728873137

> <ALOGPS_LOGS>
0.67

> <JCHEM_MASS>
102.1118

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.17495406481514

> <JCHEM_PKA_STRONGEST_BASIC>
10.324199994995906

> <JCHEM_POLAR_SURFACE_AREA>
66.15

> <JCHEM_REFRACTIVITY>
36.1144

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.67e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-amino isobutyrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03432

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Beta-Amino Isobutyrate

$$$$


definition_checksum: b8d2358a0f35f096b4a90b12002b8485
format: sdf
definition:
  Mrv0541 02231216562D          

 24 24  0  0  1  0            999 V2000
    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 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   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
   -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
   -3.5724   -0.4125    0.0000 N   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
   -2.1434   -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
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    0.5230    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
    2.1434   -1.2375    0.0000 P   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
    2.5559   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 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  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
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03433

> <SMILES>
C[C@H](CNCC1=C(O)C(C)=NC=C1COP(O)(O)=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N2O9P2/c1-7(22-24(18,19)20)3-12-5-10-9(6-21-23(15,16)17)4-13-8(2)11(10)14/h4,7,12,14H,3,5-6H2,1-2H3,(H2,15,16,17)(H2,18,19,20)/t7-/m1/s1

> <INCHI_KEY>
InChIKey=JMZWWHLIKAYMPJ-SSDOTTSWSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
33.563591347468844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
386.064403272

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H20N2O9P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R)-1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]propan-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-4.097411726882131

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MASS>
386.232

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9329913427013157

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3020657546357475

> <JCHEM_PKA_STRONGEST_BASIC>
9.814184855355517

> <JCHEM_POLAR_SURFACE_AREA>
178.67

> <JCHEM_REFRACTIVITY>
82.9943

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]propan-2-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03433

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{3-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Amino]-2-Methyl-Propyl}-Phosphonic Acid

$$$$


definition_checksum: 5b72276248e98fdceb7bf4413daed85a
format: sdf
definition:
  Mrv0541 02231216562D          

 13 13  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 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -1.3480    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
   -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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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  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
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03434

> <SMILES>
OS(=O)(=O)CCCN1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)

> <INCHI_KEY>
InChIKey=DVLFYONBTKHTER-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.781075065036624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
209.072178663

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H15NO4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(morpholin-4-yl)propane-1-sulfonic acid

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-2.425969059909364

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MASS>
209.263

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9625622930346376

> <JCHEM_PKA_STRONGEST_BASIC>
6.882464284801161

> <JCHEM_POLAR_SURFACE_AREA>
66.84

> <JCHEM_REFRACTIVITY>
48.614300000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
MOPS

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03434

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3[N-Morpholino]Propane Sulfonic Acid

$$$$


definition_checksum: 1d48820ebe5b496918c0635a3c1eef97
format: sdf
definition:
  Mrv0541 02231216562D          

 25 26  0  0  1  0            999 V2000
   -0.3706   -1.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837   -1.9415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8974   -2.7620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -2.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -3.1745    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.6585   -2.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8335   -3.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749   -3.1745    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894   -2.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624   -2.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874   -3.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511   -3.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031   -2.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7906   -1.7700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1262   -1.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236   -2.5707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592   -3.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1796   -3.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6646   -2.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4851   -2.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290   -1.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085   -1.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730   -1.1496    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  6  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  2  0  0  0  0
  6  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
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  6  0  0  0
 15 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03435

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7+,8+/m0/s1

> <INCHI_KEY>
InChIKey=XCCTYIAWTASOJW-ZAKLUEHWSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
30.952512454651135

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
404.002196946

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H14N2O12P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-2.960606651999999

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MASS>
404.1612

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1903981635169285

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7717429601440289

> <JCHEM_PKA_STRONGEST_BASIC>
-3.664543362840705

> <JCHEM_POLAR_SURFACE_AREA>
212.39

> <JCHEM_REFRACTIVITY>
74.31139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03435

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Uridine-5'-Diphosphate

$$$$


definition_checksum: 5eb9969404662d308a4002b9997fad68
format: sdf
definition:
  Mrv0541 02231216562D          

 51 56  0  0  1  0            999 V2000
    1.6210    2.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482    1.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    2.1067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    1.7511    0.0000 Ga  0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    0.9720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3468    0.9126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775    0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3932   -0.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1488   -1.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317   -1.6682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1854   -2.2550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617   -1.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931   -2.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352   -1.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9776   -0.4003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781    0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979    0.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184    1.3477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8747    1.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094    0.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2926    2.0871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0775    2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753    3.1609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0172    2.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7832    2.4848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7072    2.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3451    2.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    1.6599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2415    2.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8236    3.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0435    3.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2455    3.1892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4979    2.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6373    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3121    3.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    2.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330    0.8282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8469    0.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0616    0.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8179   -0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3553   -0.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8079    0.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4804    1.5372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3253    0.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5506    1.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    1.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7780    0.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2472   -1.2011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333   -1.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816   -2.3111    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  1  0  0  0  0
  2  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  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  4 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
  4 36  1  0  0  0  0
 28 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  4 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
  4 48  1  0  0  0  0
 40 49  1  0  0  0  0
 49 50  1  0  0  0  0
 10 50  1  6  0  0  0
 50 51  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03436

> <SMILES>
CC1=[O][Ga]2345ON1CCC[C@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCN(O2)C(C)=[O]3)NC(=O)C(CCCN(O4)C(C)=[O]5)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H44N9O13.Ga/c1-16(39)35(48)10-4-7-19-25(44)29-14-24(43)32-22(15-38)26(45)30-13-23(42)31-20(8-5-11-36(49)17(2)40)27(46)34-21(28(47)33-19)9-6-12-37(50)18(3)41;/h19-22,38H,4-15H2,1-3H3,(H,29,44)(H,30,45)(H,31,42)(H,32,43)(H,33,47)(H,34,46);/q-3;+3/t19-,20+,21?,22-;/m0./s1

> <INCHI_KEY>
InChIKey=BEDMDXBTNSVNGS-NIAPTITASA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
71.48363196308946

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
783.231438451

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H44GaN9O13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8R,14S,20S)-14-(hydroxymethyl)-3,28,31-trimethyl-2$l^{3},29$l^{3},30$l^{3},36,37,40-hexaoxa-4,9,12,15,18,21,27,32,38-nonaaza-1$l^{6}-gallahexacyclo[18.9.6.2^{8,23}.1^{1,4}.1^{1,27}.1^{1,32}]tetraconta-2,28,30-triene-10,13,16,19,22,39-hexone

> <ALOGPS_LOGP>
-1.59

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MASS>
784.424

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
334.65999999999997

> <JCHEM_REFRACTIVITY>
199.4719

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gallichrome

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03436

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Gallichrome

$$$$


definition_checksum: bcb26f62325e451fab89eea154dfaad8
format: sdf
definition:
  Mrv0541 02231216562D          

 26 27  0  0  1  0            999 V2000
   -0.7564   -1.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419   -0.7582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725   -1.1707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870   -0.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -1.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -0.7582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -1.9957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -2.4082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5304   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449   -2.4082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -3.2332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4834   -3.7181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284   -4.5028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7134   -5.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778   -5.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338   -5.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034   -4.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897   -5.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5965   -4.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485   -3.7181    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    0.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9745    1.3363    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995    1.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844    2.0038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544    0.5517    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
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  8  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 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
 11 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03437

> <SMILES>
CO\N=C(\C(=O)N[C@H](C=O)[C@@H]1N[C@H](C(O)=O)C(C)(C)S1)C1=CSC(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N5O5S2/c1-14(2)9(12(22)23)18-11(26-14)6(4-20)16-10(21)8(19-24-3)7-5-25-13(15)17-7/h4-6,9,11,18H,1-3H3,(H2,15,17)(H,16,21)(H,22,23)/b19-8+/t6-,9-,11-/m1/s1

> <INCHI_KEY>
InChIKey=YVNKGXXVZIQNIV-YWDVHJRKSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
38.62733493154826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
401.082760123

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H19N5O5S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R)-2-[(1R)-1-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-2.2189898514322364

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MASS>
401.461

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.35861451949585

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0240159778685598

> <JCHEM_PKA_STRONGEST_BASIC>
7.737256872291594

> <JCHEM_POLAR_SURFACE_AREA>
156

> <JCHEM_REFRACTIVITY>
94.8844

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R)-2-[(1R)-1-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03437

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{1-[2-(2-Amino-Thiazol-4-Yl)-2-Methoxyimino-Acetylamino]-2-Oxo-Ethyl}-5,5-Dimethyl-Thiazolidine-4-Carboxylic Acid

$$$$


definition_checksum: fb786ab2a8ffd6e9c7de2308e2bd9fb1
format: sdf
definition:
  Mrv0541 02231216562D          

 32 31  0  0  1  0            999 V2000
   14.1355    8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    9.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    8.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    8.1612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.9960    7.3362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249    8.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    8.5737    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   29.5519    7.8592    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   28.7269    9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    8.9862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.2828    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118    8.9862    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  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  1  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  CHG  1  25  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03438

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P@]([O-])(=O)OC[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/p-1/t20-,21+/m1/s1

> <INCHI_KEY>
InChIKey=BVJSKAUUFXBDOB-RTWAWAEBSA-M

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
54.870771783851865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
483.272294518

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C22H44O9P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-{[(R)-((2R)-2,3-dihydroxypropyl phosphonato)]oxy}-2-hydroxypropyl hexadecanoate

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
4.015997617000001

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MASS>
483.5531

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.347338041770165

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8910572097593832

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483553

> <JCHEM_POLAR_SURFACE_AREA>
145.58

> <JCHEM_REFRACTIVITY>
120.59579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lysophosphatidylglycerol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03438

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Lysophosphatidylglycerol

$$$$


definition_checksum: bdeae71055969282a22d0a6c31104a85
format: sdf
definition:
  Mrv0541 02231216562D          

 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 N   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>
DB03439

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO4/c1-2-3(7)4(8)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3/t2-,3-,4+,5-,6-/m0/s1

> <INCHI_KEY>
InChIKey=RJKBJEZZABBYBA-QYESYBIKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.75869398249205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
163.084457909

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13NO4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.12

> <JCHEM_LOGP>
-1.9925110479999997

> <ALOGPS_LOGS>
0.65

> <JCHEM_MASS>
163.1717

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.105899394078008

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.320235686013067

> <JCHEM_PKA_STRONGEST_BASIC>
8.560832302072079

> <JCHEM_POLAR_SURFACE_AREA>
95.94

> <JCHEM_REFRACTIVITY>
36.0372

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.22e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6S)-5-amino-6-methyloxane-2,3,4-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03439

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4,6-Dideoxy-4-Amino-Alpha-D-Glucose

$$$$


name: 140
definition_checksum: 861638700bf77d349f42f0161df7cadf
format: sdf
definition:
140
  Mrv0541 02231216562D          

 22 21  0  0  0  0            999 V2000
   -6.6111    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3256   -0.2328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6111    1.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8966   -0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1821    0.1797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4675   -0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4675   -1.0579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7530    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385   -0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094   -0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1804   -0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5341    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487   -0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777   -0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1067   -0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2503    0.1797    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  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  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03440

> <SMILES>
CCCCCCCCCCCCCCCC(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)

> <INCHI_KEY>
InChIKey=KVTFEOAKFFQCCX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.94220924859733

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
313.261693991

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H35NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hexadecanamidoacetic acid

> <ALOGPS_LOGP>
6.18

> <JCHEM_LOGP>
5.151299538

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MASS>
313.4754

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.993801616018601

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.046622085699439

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9481071259148782

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
89.88709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-hexadecanoylglycine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03440

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Hexadecanoylglycine

$$$$


name: BIP
definition_checksum: bb9914bddbea122b838dec5eff9ecb7d
format: sdf
definition:
BIP
  Mrv0541 02231216562D          

 14 14  0  0  0  0            999 V2000
    1.5808    1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808    1.9435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953    0.7060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663    0.7060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1518    1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626    0.7060    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663   -0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518   -0.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518   -1.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626   -1.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771   -1.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771   -0.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626   -0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663    1.2899    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
  4  7  1  6  0  0  0
  4 14  1  6  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03441

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H11IO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m0/s1

> <INCHI_KEY>
InChIKey=CRYXPGIJLMKFPX-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.409710225433997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
289.980373016

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H11IO2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.2881427349999997

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MASS>
290.0976

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.756355465710525

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
59.59900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.76e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03441

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Benzyl-3-Iodopropanoic Acid

$$$$


definition_checksum: acc80089c08f9d7fdeb132c94cd211b6
format: sdf
definition:
  Mrv0541 02231216562D          

 33 35  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.1434   -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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -2.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -4.4120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -5.1657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822   -5.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177   -6.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328   -7.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -7.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232   -6.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383   -5.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739   -4.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -4.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5944   -4.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5683   -8.0079    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039   -8.7616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220   -7.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1853   -8.3434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 S   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
    2.2539    0.8250    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
  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  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
 12 28  2  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
  4 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03442

> <SMILES>
CC1=NN(C(O)=C1\N=N\C1=CC(=CC=C1C(O)=O)S(O)(=O)=O)C1=CC=C(C=C1C)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N4O9S2/c1-9-7-11(32(26,27)28)4-6-15(9)22-17(23)16(10(2)21-22)20-19-14-8-12(33(29,30)31)3-5-13(14)18(24)25/h3-8,23H,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31)/b20-19+

> <INCHI_KEY>
InChIKey=NOQURKNIKJDEPW-FMQUCBEESA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
47.147786678321786

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
496.03586951

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H16N4O9S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(E)-2-[5-hydroxy-3-methyl-1-(2-methyl-4-sulfophenyl)-1H-pyrazol-4-yl]diazen-1-yl]-4-sulfobenzoic acid

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-1.8751701928608058

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MASS>
496.471

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-2.1633006226651394

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.817651752987368

> <JCHEM_PKA_STRONGEST_BASIC>
1.4863919697008092

> <JCHEM_POLAR_SURFACE_AREA>
208.80999999999997

> <JCHEM_REFRACTIVITY>
118.10679999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(E)-2-[5-hydroxy-3-methyl-1-(2-methyl-4-sulfophenyl)pyrazol-4-yl]diazen-1-yl]-4-sulfobenzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03442

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[5-Hydroxy-3-Methyl-1-(2-Methyl-4-Sulfo-Phenyl)-1h-Pyrazol-4-Ylazo]-4-Sulfo-Benzoic Acid

$$$$


definition_checksum: c7bbe4fe272bfe8f9405dd80bcd3d5ab
format: sdf
definition:
  Mrv0541 02231216562D          

 27 30  0  0  0  0            999 V2000
   -2.2902    3.7972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    3.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.7972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    2.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    0.1028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562   -0.5103    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481    0.7702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    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  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
  7 10  1  0  0  0  0
 10 11  1  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
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  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
 18 23  4  0  0  0  0
 23 24  4  0  0  0  0
 16 24  4  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03443

> <SMILES>
NC(N)C1=CC2=C(C=C1)N([Zn])C(=N2)C(=O)c1nc2ccc(cc2n1)C(N)N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
39.6844410276519

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
412.073853752

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H16N8OZn

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[5-(diaminomethyl)-2-{[5-(diaminomethyl)-1,3-benzodiazol-2-yl]carbonyl}-1H-1,3-benzodiazol-1-yl]zinc

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
0.7366999999999998

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MASS>
413.771

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
7.890794050300393

> <JCHEM_POLAR_SURFACE_AREA>
164.75000000000003

> <JCHEM_REFRACTIVITY>
95.64189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(diaminomethyl)-2-{[5-(diaminomethyl)-1,3-benzodiazol-2-yl]carbonyl}-1,3-benzodiazol-1-yl]zinc

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03443

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bis(5-Amidino-Benzimidazolyl)Methanone Zinc

$$$$


name: BRW
definition_checksum: b05360f5a1064397beff0173888965f1
format: sdf
definition:
BRW
  Mrv0541 02231216562D          

 22 25  0  0  0  0            999 V2000
   -1.2871    1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021    0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717    0.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717    0.1741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848    1.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132    2.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286    2.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155    2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170   -1.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321   -2.2004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475   -1.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475   -1.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670   -2.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814   -1.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814   -1.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670   -0.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420   -1.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    0.5866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    1.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959   -2.3579    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03444

> <SMILES>
O\N=C1\C(\NC2=C\1C=CC=C2)=C1\C(=O)NC2=C1C=CC(Br)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,18,22H,(H,19,21)/b15-13-,20-14+

> <INCHI_KEY>
InChIKey=DDLZLOKCJHBUHD-WAVHTBQISA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.76723677197306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
354.995639226

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H10BrN3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-bromo-3-[(3E)-3-(hydroxyimino)-2,3-dihydro-1H-indol-2-ylidene]-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.5630994063333334

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MASS>
356.174

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.308229190203809

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.838362209269476

> <JCHEM_PKA_STRONGEST_BASIC>
0.9588374124846031

> <JCHEM_POLAR_SURFACE_AREA>
73.72

> <JCHEM_REFRACTIVITY>
90.43990000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-bromo-3-[(3E)-3-(hydroxyimino)-1H-indol-2-ylidene]-1H-indol-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03444

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3e)-6'-Bromo-2,3'-Biindole-2',3(1h,1'h)-Dione 3-Oxime

$$$$


definition_checksum: 9ef343530e641689304ec92b8c1ade38
format: sdf
definition:
  Mrv0541 02231216562D          

 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>
DB03445

> <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>
DB03445

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tazobactam Trans-Enamine Intermediate

$$$$


name: AI1
definition_checksum: b44a4b54f2fa2ca6fdd118ffe0a1c4c4
format: sdf
definition:
AI1
  Mrv0541 02231216562D          

 33 35  0  0  0  0            999 V2000
    0.3469   -1.5165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3469   -0.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -1.9290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7758   -1.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -2.7540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7758   -3.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469   -3.1665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3469   -3.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676   -2.7540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3676   -1.9290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0821   -3.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965   -2.7540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676   -0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0821   -0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965   -0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965    0.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0821    0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676    0.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0821    1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965    2.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676    2.1960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676    3.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469    3.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469    4.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613    4.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7758    4.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7758    3.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613    3.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222   -1.0692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611   -1.3803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5670   -2.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526   -3.4585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676   -3.3379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1 29  1  1  0  0  0
  2 13  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3 30  1  1  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5 31  1  6  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  7 32  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
  9 33  1  6  0  0  0
 11 12  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 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03446

> <SMILES>
[H][C@]1(CO)O[C@]([H])(OC2=CC=CC(=C2)C(=O)NCC2=CC=CC=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO7/c22-11-15-16(23)17(24)18(25)20(28-15)27-14-8-4-7-13(9-14)19(26)21-10-12-5-2-1-3-6-12/h1-9,15-18,20,22-25H,10-11H2,(H,21,26)/t15-,16+,17+,18-,20+/m1/s1

> <INCHI_KEY>
InChIKey=FSMWGHKWKYCPKE-QTVCLEQKSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.933081468826984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
389.147452095

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H23NO7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-benzyl-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.20040187833333323

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MASS>
389.3991

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.178835810407698

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.198145507889235

> <JCHEM_PKA_STRONGEST_BASIC>
-1.208552164736647

> <JCHEM_POLAR_SURFACE_AREA>
128.48000000000002

> <JCHEM_REFRACTIVITY>
98.77100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-benzyl-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03446

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Benzylaminocarbonylphenyl-Alpha-D-Galactoside

$$$$


definition_checksum: 3140a7a2551574f5c5cb931fba624eb5
format: sdf
definition:
  Mrv0541 02231216562D          

 39 43  0  0  1  0            999 V2000
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0098   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -2.3744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7798   -3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868   -3.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -4.1152    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.0571   -4.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264   -3.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0967   -4.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037   -5.0714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5168   -4.5193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4305   -3.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2312   -4.9318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9849   -4.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6523   -5.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0597   -5.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392   -5.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8267   -6.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392   -7.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8267   -7.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0017   -7.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -8.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -7.2540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0017   -6.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -5.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0728   -2.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.2945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0728   -0.8096    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  1  0  0  0
 16 17  1  6  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 13 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 11 38  1  0  0  0  0
 38 39  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03447

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@@](O)(=O)O[C@@H]2[C@@H](O)[C@H](CO)O[C@H]2N2C=CC(=O)NC2=O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N7O12P/c20-15-10-16(22-5-21-15)26(6-23-10)17-13(31)11(29)8(37-17)4-35-39(33,34)38-14-12(30)7(3-27)36-18(14)25-2-1-9(28)24-19(25)32/h1-2,5-8,11-14,17-18,27,29-31H,3-4H2,(H,33,34)(H2,20,21,22)(H,24,28,32)/t7-,8-,11-,12-,13+,14+,17+,18+/m0/s1

> <INCHI_KEY>
InChIKey=QARCCHXXGAIRFS-YZCDDZTHSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
50.01053745744973

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
573.122055779

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24N7O12P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R,3R,4S,5S)-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.49

> <JCHEM_LOGP>
-6.233301255259837

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MASS>
573.4073

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.70039023098253

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8209502683043368

> <JCHEM_PKA_STRONGEST_BASIC>
4.988727488974789

> <JCHEM_POLAR_SURFACE_AREA>
274.16999999999996

> <JCHEM_REFRACTIVITY>
122.85510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy[(2R,3R,4S,5S)-2-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03447

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Uridylyl-2'-5'-Phospho-Adenosine

$$$$


definition_checksum: 9197d4cf0cb672ddee58611ee7e12032
format: sdf
definition:
  Mrv0541 02231216562D          

 20 21  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  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806    0.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161   -0.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   -0.4890    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
  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
  3  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  5 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 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>
DB03448

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

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

> <INCHI_KEY>
InChIKey=LXKGKXYIAAKOCT-SHYZEUOFSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
25.626367887769536

> <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)-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.55

> <JCHEM_LOGP>
-1.6381701099999995

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MASS>
308.1819

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.122364501357099

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0934221737510303

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979075857529735

> <JCHEM_POLAR_SURFACE_AREA>
145.63

> <JCHEM_REFRACTIVITY>
61.92779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.41e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03448

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-Deoxyuridine 3'-Monophosphate

$$$$


name: ARR
definition_checksum: 7e8d008e245cf758239e84b6433e29f5
format: sdf
definition:
ARR
  Mrv0541 02231216572D          

 25 27  0  0  0  0            999 V2000
   -4.4485    0.6415    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5880    1.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7811    1.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6948    0.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804    0.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804   -0.2604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659    0.9771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5514    0.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369    0.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225    0.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225   -0.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369   -0.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5514   -0.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920   -0.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065   -0.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209   -0.6729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7354   -0.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4499   -0.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644   -0.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8788   -0.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8788   -1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644   -1.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4499   -1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5933   -0.2604    0.0000 Cl  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
  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
  8  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  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03449

> <SMILES>
ClC1=CC=CC(CNCCC2=CC=C(NC(=N)C3=CC=CS3)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20ClN3S/c21-17-4-1-3-16(13-17)14-23-11-10-15-6-8-18(9-7-15)24-20(22)19-5-2-12-25-19/h1-9,12-13,23H,10-11,14H2,(H2,22,24)

> <INCHI_KEY>
InChIKey=ZZVGLDBDDYESAB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.332901823653955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
369.106646052

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H20ClN3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(2-{[(3-chlorophenyl)methyl]amino}ethyl)phenyl]thiophene-2-carboximidamide

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
5.166201336333334

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MASS>
369.911

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.737957840525205

> <JCHEM_POLAR_SURFACE_AREA>
47.910000000000004

> <JCHEM_REFRACTIVITY>
118.37379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(2-{[(3-chlorophenyl)methyl]amino}ethyl)phenyl]thiophene-2-carboximidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03449

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-(2-((3-Chlorophenylmethyl)Amino)Ethyl)Phenyl)-2-Thiophecarboxamidine

$$$$


name: CEP
definition_checksum: 40247cf4a0c3f5c465a5920456e6aeb8
format: sdf
definition:
CEP
  Mrv0541 02231216572D          

 28 29  0  0  0  0            999 V2000
   -2.3826   -0.8291    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951   -0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826    0.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951    1.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6201    1.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326    2.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326    0.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8576    0.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576    0.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451    1.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201    1.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576    2.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451   -0.1146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576   -0.8291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1451   -1.5436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5576   -2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826   -2.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201   -1.5436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924   -2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201   -2.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174   -2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299   -1.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944   -0.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075   -0.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -0.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1504   -1.4573    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590   -1.4042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938   -1.7433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 27  1  6  0  0  0
 15 16  1  0  0  0  0
 15 18  1  1  0  0  0
 15 28  1  1  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 26  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03450

> <SMILES>
[H][C@@](NC(=O)CC1=CC=CS1)(C=O)[C@]1([H])NC(C(O)=O)=C(CC(=O)OC)CS1

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2O6S2/c1-24-13(21)5-9-8-26-15(18-14(9)16(22)23)11(7-19)17-12(20)6-10-3-2-4-25-10/h2-4,7,11,15,18H,5-6,8H2,1H3,(H,17,20)(H,22,23)/t11-,15-/m1/s1

> <INCHI_KEY>
InChIKey=UUWFGEKEQSCSMB-IAQYHMDHSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.43852391544696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
398.060627698

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H18N2O6S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-5-(2-methoxy-2-oxoethyl)-2-[(1R)-2-oxo-1-[2-(thiophen-2-yl)acetamido]ethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
0.13423536733333333

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MASS>
398.454

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.102256375577252

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.763105944374238

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5286628124466426

> <JCHEM_POLAR_SURFACE_AREA>
121.80000000000001

> <JCHEM_REFRACTIVITY>
96.0557

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-5-(2-methoxy-2-oxoethyl)-2-[(1R)-2-oxo-1-[2-(thiophen-2-yl)acetamido]ethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03450

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cephalothin Group

$$$$


definition_checksum: 2b7b05fc9725e627f64b15ec056f40d6
format: sdf
definition:
  Mrv0541 02231216572D          

 33 35  0  0  1  0            999 V2000
    4.0115   -3.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459   -3.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3574   -3.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2089   -4.0518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5060   -2.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2830   -2.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1690   -3.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7033   -2.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5149   -2.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0492   -2.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8608   -2.4288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1379   -3.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3951   -1.8002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2007   -0.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9032   -0.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5317   -1.1002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3494   -0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8531   -1.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5391   -2.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7214   -2.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2177   -1.8631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8257   -2.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6634   -0.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1597    0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4737    1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9700    1.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2840    2.6048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7803    3.2582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1017    2.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6054    2.0610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4231    2.1705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2914    1.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7951    0.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  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  6  0  0  0
 13 11  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  6  0  0  0
 17 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  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03451

> <SMILES>
CCC(O)(CC)CCCO[C@@H](C)[C@H]1CC[C@@H]2\C(CCC[C@@]12C)=C/C=C1/C[C@H](O)C[C@@H](O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O4/c1-6-29(32,7-2)16-9-17-33-21(4)25-13-14-26-22(10-8-15-28(25,26)5)11-12-23-18-24(30)19-27(31)20(23)3/h11-12,21,24-27,30-32H,3,6-10,13-19H2,1-2,4-5H3/b22-11-,23-12-/t21-,24-,25+,26+,27+,28-/m0/s1

> <INCHI_KEY>
InChIKey=KLZOTDOJMRMLDX-UWVZFVHNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
56.070411051691565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
460.355260024

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H48O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,5Z)-5-{2-[(1S,3aR,4Z,7aR)-1-[(1S)-1-[(4-ethyl-4-hydroxyhexyl)oxy]ethyl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

> <ALOGPS_LOGP>
5.69

> <JCHEM_LOGP>
4.355367686666668

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MASS>
460.689

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.820067980894645

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.248519991407232

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7596614720148134

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
137.5232

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,5Z)-5-{2-[(1S,3aR,4Z,7aR)-1-[(1S)-1-[(4-ethyl-4-hydroxyhexyl)oxy]ethyl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03451

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1alpha,25-Dihydroxyl-20-Epi-22-Oxa-24,26,27-Trihomovitamin D3

$$$$


definition_checksum: aadd9097bb1606e35b1e913c45e36a2a
format: sdf
definition:
  Mrv0541 02231216572D          

 12 11  0  0  1  0            999 V2000
    1.9520   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  1  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
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.5230    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
    2.6664    0.1105    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  2  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03452

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O4Si/c1-12(2,3)5(7(10)11)4-6(8)9/h5H,4H2,1-3H3,(H,8,9)(H,10,11)/t5-/m0/s1

> <INCHI_KEY>
InChIKey=RTXZCZFAAYFFKF-YFKPBYRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.028069108802278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
190.066135469

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14O4Si

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(trimethylsilyl)butanedioic acid

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
1.4093999999999998

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MASS>
190.2692

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.577089301776631

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.08535654010665

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
38.9579

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(trimethylsilyl)butanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03452

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Trimethylsilylsuccinic Acid

$$$$


definition_checksum: c2f66760d71bc40e17ff8f27c8c2a37b
format: sdf
definition:
  Mrv0541 02231216572D          

 33 35  0  0  1  0            999 V2000
   -2.6664   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -3.1895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3789   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7914   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6164   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0289   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6164   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7914   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -1.7605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0461   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -1.0461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336   -0.3316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336   -1.7605    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  3  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  5 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03453

> <SMILES>
COC(=O)[C@@H](CC1=CC=C(C=C1)C#CC1=CC=CC=C1)NC(=O)C[C@@H]1CCCN(C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C26H30N4O3/c1-33-25(32)23(29-24(31)17-22-8-5-15-30(18-22)26(27)28)16-21-13-11-20(12-14-21)10-9-19-6-3-2-4-7-19/h2-4,6-7,11-14,22-23H,5,8,15-18H2,1H3,(H3,27,28)(H,29,31)/t22-,23+/m0/s1

> <INCHI_KEY>
InChIKey=MRNGXYMKYHNMLV-XZOQPEGZSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
49.75152348244171

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
446.231790846

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H30N4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R)-2-{2-[(3S)-1-carbamimidoylpiperidin-3-yl]acetamido}-3-[4-(2-phenylethynyl)phenyl]propanoate

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.629886092448506

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MASS>
446.5414

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.403725239143597

> <JCHEM_PKA_STRONGEST_BASIC>
11.866078856896523

> <JCHEM_POLAR_SURFACE_AREA>
108.50999999999999

> <JCHEM_REFRACTIVITY>
133.3302

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R)-2-{2-[(3S)-1-carbamimidoylpiperidin-3-yl]acetamido}-3-[4-(2-phenylethynyl)phenyl]propanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03453

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(R)-N-[2-[1-(Aminoiminomethyl)-3-Piperidinyl]-1-Oxoethyl]-4-(Phenylethynyl)-L-Phenylalanine Methylester

$$$$


definition_checksum: 983ef328dd16dd945b8006b2220f7849
format: sdf
definition:
  Mrv0541 02231216572D          

  9  9  0  0  0  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 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
    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03454

> <SMILES>
CC1=CC=CC(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3

> <INCHI_KEY>
InChIKey=PGSWEKYNAOWQDF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.727085176271189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
124.0524295

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbenzene-1,2-diol

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.8795365619999997

> <ALOGPS_LOGS>
-0.53

> <JCHEM_MASS>
124.1372

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.04231581149143

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.594384881130571

> <JCHEM_PKA_STRONGEST_BASIC>
-6.26938194286343

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
35.061

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03454

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Methyl-Benzene-1,2-Diol

$$$$


name: MPE
definition_checksum: e0427b5a3d223202e5350780edf5d02f
format: sdf
definition:
MPE
  Mrv0541 02231216572D          

 19 20  0  0  0  0            999 V2000
   -0.6787    1.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358    0.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503    1.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358    0.0742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7503   -0.3383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647    0.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792   -0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937    0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081   -0.3383    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719   -1.3303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9844   -0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914   -0.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4324   -0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873    0.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943    0.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0463    0.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415    0.3661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4 10  1  0  0  0  0
  4 19  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  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
 13 15  2  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03455

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O3S/c15-12(16)11(14-17-5-6-18)9-7-13-10-4-2-1-3-8(9)10/h1-4,7,11,13-14,18H,5-6H2,(H,15,16)/t11-/m1/s1

> <INCHI_KEY>
InChIKey=FJAWIBGKKKXXAL-LLVKDONJSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.265877071362986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
266.072513014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H14N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-(1H-indol-3-yl)-2-[(2-sulfanylethoxy)amino]acetic acid

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.4214837858011276

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MASS>
266.316

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.948529721885224

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.376942264625933

> <JCHEM_PKA_STRONGEST_BASIC>
2.6499135729328223

> <JCHEM_POLAR_SURFACE_AREA>
74.35

> <JCHEM_REFRACTIVITY>
80.6624

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-1H-indol-3-yl[(2-sulfanylethoxy)amino]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03455

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1h-Indol-3-Yl)-(2-Mercapto-Ethoxyimino)-Acetic Acid

$$$$


name: NBL
definition_checksum: eca33a3336401ebe742001c1563e0fa4
format: sdf
definition:
NBL
  Mrv0541 02231216572D          

 28 29  0  0  0  0            999 V2000
    0.7792   -1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792   -1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937   -0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0647   -0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0647    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6497    0.5346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642   -0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787    0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076    0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2221    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9366    0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9366    1.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2221    1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076    1.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792    0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937    0.1221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081    0.5346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2944    1.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013    1.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138    0.8121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3343    0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1548    0.6397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410   -0.1699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184    0.8526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5 17  1  0  0  0  0
  5 27  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  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 28  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03456

> <SMILES>
[H][C@@](CC(C)C)(NC(=O)OCC1=CC=CC=C1)C(=O)N[C@]1([H])CCN(C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C19H26N4O3/c1-14(2)10-17(18(24)21-16-8-9-23(11-16)13-20)22-19(25)26-12-15-6-4-3-5-7-15/h3-7,14,16-17H,8-12H2,1-2H3,(H,21,24)(H,22,25)/t16-,17+/m1/s1

> <INCHI_KEY>
InChIKey=IMTUSTXBVIALBC-SJORKVTESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.53887093294752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
358.200490718

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H26N4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl N-[(1S)-1-{[(3R)-1-cyanopyrrolidin-3-yl]carbamoyl}-3-methylbutyl]carbamate

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
2.2021060339999985

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MASS>
358.4347

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.47210539922289

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.869032193977702

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0635598567953575

> <JCHEM_POLAR_SURFACE_AREA>
94.45999999999998

> <JCHEM_REFRACTIVITY>
98.1144

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl N-[(1S)-1-{[(3R)-1-cyanopyrrolidin-3-yl]carbamoyl}-3-methylbutyl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03456

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N2-[(Benzyloxy)Carbonyl]-N1-[(3s)-1-Cyanopyrrolidin-3-Yl]-L-Leucinamide

$$$$


definition_checksum: f535c99f664c4e74442ea289fd5df113
format: sdf
definition:
  Mrv0541 02231216572D          

 27 29  0  0  1  0            999 V2000
    9.9159   -1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9159   -0.9694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2014   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7725   -0.5569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7725    0.2681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0580   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3435   -0.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0580   -1.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6304   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3448   -0.9694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0985   -0.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6505   -1.2469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2380   -1.9614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5736   -2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4311   -1.7898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8180   -2.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4710   -1.1607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8835   -0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6905   -0.6177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7767   -1.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4442   -1.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1978   -1.5876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3579   -2.7436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6043   -3.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9368   -2.5942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0231   -1.7738    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  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2 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
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  6  0  0  0
 13 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 18 27  1  0  0  0  0
 21 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03458

> <SMILES>
CN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N7O5/c1-21(3-2-7(16)15(25)26)4-8-10(23)11(24)14(27-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,14,23-24H,2-4,16H2,1H3,(H,25,26)(H2,17,18,19)/t7-,8+,10+,11+,14+/m0/s1

> <INCHI_KEY>
InChIKey=JISVTSUBJCPLSV-TWBCTODHSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
37.70859995303043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
381.176066881

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H23N7O5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.73

> <JCHEM_LOGP>
-4.764070495666558

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MASS>
381.387

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.468073696975296

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9078442794244892

> <JCHEM_PKA_STRONGEST_BASIC>
9.54198182610309

> <JCHEM_POLAR_SURFACE_AREA>
185.87

> <JCHEM_REFRACTIVITY>
93.56750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(methyl)amino)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03458

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N(4)-adenosyl-N(4)-methyl-2,4-diaminobutanoic acid

$$$$


definition_checksum: f1ed9aff37918380f02da27994c844d2
format: sdf
definition:
  Mrv0541 02231216572D          

 16 15  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.3184    0.0000 O   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  1  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 N   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
    6.5704   -1.3184    0.0000 O   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 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
    5.1414   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.9059    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  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  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  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03459

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10NO8P/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)/t3-/m1/s1

> <INCHI_KEY>
InChIKey=ZZKNRXZVGOYGJT-GSVOUGTGSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
19.73500759670901

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
255.014402813

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10NO8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(2-phosphonoacetamido)butanedioic acid

> <ALOGPS_LOGP>
-2.11

> <JCHEM_LOGP>
-2.741082786666666

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MASS>
255.1193

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.46489630449859

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6507486718808888

> <JCHEM_POLAR_SURFACE_AREA>
161.23

> <JCHEM_REFRACTIVITY>
46.966800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(2-phosphonoacetamido)butanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03459

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(Phosphonacetyl)-L-Aspartic Acid

$$$$


definition_checksum: 2beee1f2d499b929262583e0eac76607
format: sdf
definition:
  Mrv0541 02231216572D          

 44 47  0  0  1  0            999 V2000
   -7.3612   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9487   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3612   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1862   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5987   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4237   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8362   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8362   -7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6612   -7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0737   -7.9697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3592   -8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0737   -8.7947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6612   -9.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7882   -9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5026   -8.7947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.2171   -9.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5026   -7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7882   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1755   -6.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4008   -6.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1237   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7112   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4737   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2382   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0638    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6197    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  2 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03460

> <SMILES>
O[C@H]1C[C@]2(C)O[C@]2(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]23O[C@]2(C)C[C@H](O)CC3(C)C)C(C)(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37-,38+,39+,40-/m1/s1

> <INCHI_KEY>
InChIKey=SZCBXWMUOPQSOX-PSXNNQPNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
74.29210888834828

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
600.41786028

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C40H56O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

> <ALOGPS_LOGP>
8.33

> <JCHEM_LOGP>
7.257461110666667

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MASS>
600.8702

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.440714029770106

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.838654038442144

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7377022034819802

> <JCHEM_POLAR_SURFACE_AREA>
65.52

> <JCHEM_REFRACTIVITY>
192.32700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
violaxanthin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03460

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Violaxanthin

$$$$


definition_checksum: b3a8010622db1abaa969713990a73060
format: sdf
definition:
  Mrv0541 02231216572D          

 48 52  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
  -11.5006   -0.3814    0.0000 O   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
   -1.4600   -0.6009    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275   -0.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926   -1.0858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9449   -1.2683    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  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
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  1  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  6  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 27 33  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  1  0  0  0
 26 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 35 39  1  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
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 12 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 10 47  1  0  0  0  0
 47 48  1  1  0  0  0
M  CHG  2   8   1  16  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03461

> <SMILES>
NC(=O)C1=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](OP(O)(O)=O)[C@H]2O)N2C=NC3=C2N=CN=C3N)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15+,16+,20+,21+/m0/s1

> <INCHI_KEY>
InChIKey=XJLXINKUBYWONI-XCSFTKGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
62.06057037716286

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
743.075452041

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H28N7O17P3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-11.4633560058033

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MASS>
743.405

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.8140502088156758

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6620108091357197

> <JCHEM_PKA_STRONGEST_BASIC>
4.92243925072602

> <JCHEM_POLAR_SURFACE_AREA>
367.61999999999995

> <JCHEM_REFRACTIVITY>
151.74810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.84e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03461

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-Monophosphoadenosine 5'-Diphosphoribose

$$$$


definition_checksum: 6ce549434cf0aea072c5748bf8fd82b4
format: sdf
definition:
  Mrv0541 02231216572D          

  9  9  0  0  0  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 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>
DB03462

> <SMILES>
CC1=CNC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)

> <INCHI_KEY>
InChIKey=RWQNBRDOKXIBIV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.421831597069295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
126.042927446

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H6N2O2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-0.45974051066666644

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MASS>
126.1133

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.037584409518914

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.022872945502668

> <JCHEM_PKA_STRONGEST_BASIC>
-4.998777587332103

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
30.326400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thymine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03462

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thymine

$$$$


definition_checksum: 7ca44e1b5be437b6d51124dbd5019041
format: sdf
definition:
  Mrv0541 02231216572D          

  8  8  0  0  0  0            999 V2000
    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 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
  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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03463

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3

> <INCHI_KEY>
InChIKey=URLKBWYHVLBVBO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.119591212085087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
106.07825032

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dimethylbenzene

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
3.000088594666667

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MASS>
106.165

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
36.1404

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
para-xylene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03463

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Para-Xylene

$$$$


definition_checksum: b751b2a6b2a130e9c1b2e543d2aec43d
format: sdf
definition:
  Mrv0541 02231216572D          

 23 25  0  0  1  0            999 V2000
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0098   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -2.3744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7798   -3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -3.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -4.5568    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377   -5.3414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -4.8117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674   -4.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0728   -2.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.2945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0728   -0.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  4  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
  2 10  4  0  0  0  0
  6 10  4  0  0  0  0
 11  7  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
 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
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03464

> <SMILES>
Nc1ncnc2c(nnc12)[C@@H]1O[C@@H](COP(O)(O)=O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O7P/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(17)7(16)3(22-9)1-21-23(18,19)20/h2-3,7-9,16-17H,1H2,(H2,11,13)(H2,18,19,20)/t3-,7-,8+,9-/m0/s1

> <INCHI_KEY>
InChIKey=ZAUAPMASXALRIE-IGPDFVGCSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
29.42029993190051

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
346.055259307

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13N5O7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5S)-5-{7-aminopyrazolo[4,3-d]pyrimidin-3-yl}-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.58

> <JCHEM_LOGP>
-3.4199270778455335

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MASS>
346.2133

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.254737229610904

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3993003167502387

> <JCHEM_PKA_STRONGEST_BASIC>
0.7457910318445662

> <JCHEM_POLAR_SURFACE_AREA>
194.02999999999997

> <JCHEM_REFRACTIVITY>
74.3874

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5S)-5-{7-aminopyrazolo[4,3-d]pyrimidin-3-yl}-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03464

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Formycin-5'-Monophosphate

$$$$


definition_checksum: 8b619b50e006edda863085f7b049608e
format: sdf
definition:
  Mrv0541 02231216572D          

 11 10  0  0  1  0            999 V2000
    2.6664    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  1  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
    1.2375   -0.1105    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.1105    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
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  3  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>
DB03465

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1

> <INCHI_KEY>
InChIKey=GXIURPTVHJPJLF-UWTATZPHSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
13.363889103271454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
185.99293909

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7O7P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.24

> <JCHEM_LOGP>
-1.642305516

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MASS>
186.0572

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.483549412336347

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8080623457428864

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0640832510433764

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
31.2564

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phosphoglyceric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03465

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Phospho-D-Glyceric Acid

$$$$


definition_checksum: aca471c50c6ac91fe6230b2a00639f00
format: sdf
definition:
  Mrv0541 02231216572D          

 29 32  0  0  1  0            999 V2000
   -4.8171    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    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
   -2.1434   -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
   -1.4289   -1.6500    0.0000 C   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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    2.1434   -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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 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
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 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  2  0  0  0  0
 19 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03466

> <SMILES>
CC1(C)CCC(C)(C)C2=C1C=CC(=C2)[C@@H](O)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,23,27H,11-12H2,1-4H3,(H,28,29)/t23-/m0/s1

> <INCHI_KEY>
InChIKey=AYAJZQYENGWICE-QHCPKHFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.41887618485013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
388.203844762

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H28O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(S)-hydroxy(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]naphthalene-2-carboxylic acid

> <ALOGPS_LOGP>
6.25

> <JCHEM_LOGP>
6.263582539333333

> <ALOGPS_LOGS>
-6.42

> <JCHEM_MASS>
388.4987

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.73647413718643

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.989294210186149

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3558973866573965

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
116.39269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(S)-hydroxy(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03466

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
BMS184394

$$$$


name: NAR
definition_checksum: ab7d8cb0956c5c33bec51434ffaab928
format: sdf
definition:
NAR
  Mrv0541 02231216572D          

 21 23  0  0  0  0            999 V2000
   -1.7854    0.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999    0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -1.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -1.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580   -0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    0.0596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3565    0.4721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -2.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    0.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    1.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    1.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    1.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    0.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159    1.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144    0.4721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -2.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637   -0.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  6  0  0  0
  9 21  1  1  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03467

> <SMILES>
[H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1

> <INCHI_KEY>
InChIKey=FTVWIRXFELQLPI-ZDUSSCGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.312574467683277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
272.068473494

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H12O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.835108050333333

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MASS>
272.2528

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.456049688627601

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.909758537603404

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8613196540490984

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
71.28980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naringenin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03467

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Naringenin

$$$$


name: SKF
definition_checksum: 153b86389e51b82a8895676e6a8a42f9
format: sdf
definition:
SKF
  Mrv0541 02231216572D          

 14 15  0  0  0  0            999 V2000
   -0.3607    0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752    0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -0.7969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5041   -1.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772   -1.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022   -0.0825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682   -0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682    0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827   -0.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03468

> <SMILES>
NS(=O)(=O)C1=CC2=C(CCNC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O2S/c10-14(12,13)9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2,(H2,10,12,13)

> <INCHI_KEY>
InChIKey=UGLLZXSYRBMNOS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.46050525957841

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
212.061948328

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H12N2O2S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
0.004237116732422421

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MASS>
212.269

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.367832419896555

> <JCHEM_PKA_STRONGEST_BASIC>
8.623767557376791

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
54.77350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03468

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,2,3,4-Tetrahydro-Isoquinoline-7-Sulfonic Acid Amide

$$$$


definition_checksum: bad66f94411a760f577ab8e942754d66
format: sdf
definition:
  Mrv0541 02231216572D          

 49 56  0  0  1  0            999 V2000
   -3.4660   -0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684   -0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146    0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1230    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7574    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5313    0.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6179    2.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151    0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802    2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150    3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311    4.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715    4.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    4.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    5.6240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486    2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746    0.0457    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9151   -0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945   -1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457   -1.4746    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6519   -1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746   -0.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Fe  0  0  2  0  0  0  0  0  0  0  0  0
   -0.0457    1.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760   -3.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746   -2.7684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4159   -3.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1247   -3.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509   -4.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226   -4.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684    0.3746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5923    0.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    1.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7269    1.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022    1.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184    2.5291    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  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
  9 31  1  0  0  0  0
 32 31  1  6  0  0  0
 23 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 11 33  1  0  0  0  0
 20 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 26 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 24 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 22 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
M  CHG  2  23   1  27   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03469

> <SMILES>
CC1=C(CCC(O)=O)C2=CC3=C(CCC(O)=O)C(C)=C4C=C5[N+]6=C(C=C7[N+]8=C(C=C1N2[Fe@]68N34)C(=O)[C@@]7(C)CC(O)=O)C(=O)[C@]5(C)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H34N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h9-12H,5-8,13-14H2,1-4H3,(H6,35,36,37,38,39,40,41,42,43,44,45,46,47,48);/q;+4/p-2/t33-,34+;/m1./s1

> <INCHI_KEY>
InChIKey=LZXRDVBJJHBQJH-VBAOBBRWSA-L

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
72.64547980579086

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
712.146785397

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C34H32FeN4O10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S,19R)-10,14-bis(2-carboxyethyl)-4,19-bis(carboxymethyl)-4,9,15,19-tetramethyl-5,20-dioxo-2$l^{5},22$l^{5},23,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2(6),3(24),7,9,11,13,15,17,21-nonaene-2,22-bis(ylium)

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
-3.4961483829434927

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MASS>
712.484

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.965714627973482

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.534262076531097

> <JCHEM_PKA_STRONGEST_BASIC>
-8.828904019996271

> <JCHEM_POLAR_SURFACE_AREA>
200.95999999999995

> <JCHEM_REFRACTIVITY>
173.60320000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heme D

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03469

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Heme D

$$$$


definition_checksum: 1acce7923ee44ffcc3649d44fe44d851
format: sdf
definition:
  Mrv0541 02231216572D          

 48 47  0  0  1  0            999 V2000
   39.2822   11.9546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   11.1296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   38.5677   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8532   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1387   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1387    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.4243   11.1296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098   10.7171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   35.7098    9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953    9.4796    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809   10.7171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   11.1296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   10.7171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072   10.7171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2783   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5638   11.1296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1349   11.1296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1349   11.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4204   12.3671    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.4204   10.7171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7059   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7059   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5625    9.8921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8480   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1336   10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8480   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966    9.8921    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
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 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  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  1  0  0  0
 36 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  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
  2 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03470

> <SMILES>
N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/t16-,17+,18+,19-/m0/s1

> <INCHI_KEY>
InChIKey=PHDOXVGRXXAYEB-MANSERQUSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
74.97329164548353

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_EXACT_MASS>
723.304380213

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H49N9O10S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-4-{[(1R)-1-{[({3-[(4-{2-[(2S)-2-[(4S)-4-amino-4-carboxybutanamido]-3-sulfanylpropanamido]acetamido}butyl)amino]propyl}carbamoyl)methyl]carbamoyl}-2-sulfanylethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-2.73

> <JCHEM_LOGP>
-11.26330269862629

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MASS>
723.862

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
2.2444106552033096

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6423507118900234

> <JCHEM_PKA_STRONGEST_BASIC>
10.573859794430787

> <JCHEM_POLAR_SURFACE_AREA>
313.27

> <JCHEM_REFRACTIVITY>
176.79840000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trypanothione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03470

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Trypanothione

$$$$


definition_checksum: 6922ef9cd41d5508235961e9d1797955
format: sdf
definition:
  Mrv0541 02231216572D          

 29 30  0  0  1  0            999 V2000
    1.1526   -5.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453   -5.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397   -4.8146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489   -6.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471   -7.5604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1526   -8.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -7.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345   -8.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363   -9.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308   -9.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234   -9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216   -8.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271   -8.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397   -7.7892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342   -7.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360   -6.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268   -7.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5213   -6.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140   -7.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9084   -6.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011   -6.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882   -6.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6826   -5.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4753   -6.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6734   -6.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0790   -7.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2863   -7.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  1  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03471

> <SMILES>
OC(=O)CC[C@H](CCC1=CC=CC=C1)NC(=O)CCCCCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H33NO3/c27-24(16-10-2-1-5-11-21-12-6-3-7-13-21)26-23(19-20-25(28)29)18-17-22-14-8-4-9-15-22/h3-4,6-9,12-15,23H,1-2,5,10-11,16-20H2,(H,26,27)(H,28,29)/t23-/m0/s1

> <INCHI_KEY>
InChIKey=SMNHQYPORNSAQH-QHCPKHFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
46.57110119283067

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
395.246043927

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H33NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-6-phenyl-4-(7-phenylheptanamido)hexanoic acid

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
5.771698189333334

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MASS>
395.5344

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.931823091972259

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.595261416239863

> <JCHEM_PKA_STRONGEST_BASIC>
0.534850440681236

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
116.26730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-6-phenyl-4-(7-phenylheptanamido)hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03471

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Phenyl-4(R)-(7-Phenyl-Heptanoylamino)-Hexanoic Acid

$$$$


definition_checksum: e49e751b2e6e3ec33b47a89767765e7f
format: sdf
definition:
  Mrv0541 02231216582D          

 35 37  0  0  1  0            999 V2000
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  2  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  1  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  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 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
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
  3 34  1  0  0  0  0
 34 35  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03472

> <SMILES>
OC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCCC3CCCCC3)O[C@H]2CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H44O11/c25-12-15-17(27)18(28)20(30)24(33-15)35-22-16(13-26)34-23(21(31)19(22)29)32-11-7-2-1-4-8-14-9-5-3-6-10-14/h14-31H,1-13H2/t15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m0/s1

> <INCHI_KEY>
InChIKey=WUCWJXGMSXTDAV-CLCPMULISA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
55.45201601535834

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
508.28836225

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H44O11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6S)-2-{[(2S,3S,4R,5R,6R)-6-[(6-cyclohexylhexyl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.19892450333333292

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MASS>
508.5996

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.486202997409407

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.939975979773822

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835652988272

> <JCHEM_POLAR_SURFACE_AREA>
178.53

> <JCHEM_REFRACTIVITY>
121.9149

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6S)-2-{[(2S,3S,4R,5R,6R)-6-[(6-cyclohexylhexyl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03472

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cyclohexyl-Hexyl-Beta-D-Maltoside

$$$$


definition_checksum: 0653565b6d5a2fb4ea69c0dd404edf4e
format: sdf
definition:
  Mrv0541 02231216582D          

 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 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
    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  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  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  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>
DB03473

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=ONXPDKGXOOORHB-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.856813191248467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
160.08479226

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-(methylcarbamoyl)butanoic acid

> <ALOGPS_LOGP>
-2.93

> <JCHEM_LOGP>
-3.7773223412376065

> <ALOGPS_LOGS>
-0.45

> <JCHEM_MASS>
160.1711

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.908081892431873

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.26003447450152

> <JCHEM_PKA_STRONGEST_BASIC>
9.312087195841018

> <JCHEM_POLAR_SURFACE_AREA>
92.42000000000002

> <JCHEM_REFRACTIVITY>
38.006600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N5-methylglutamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03473

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N5-Methylglutamine

$$$$


definition_checksum: 5f54cec5d5fec62a9b38122762429853
format: sdf
definition:
  Mrv0541 02231216582D          

 40 43  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
    0.0000    0.8250    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 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
    0.7145   -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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    5.0013    1.2375    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
    4.2868    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.9355    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
   -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 N   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
  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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
 14 27  1  0  0  0  0
 27 28  2  0  0  0  0
 10 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
  8 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  2  0  0  0  0
  4 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
  2 40  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03474

> <SMILES>
NC1=NC(NC2=CC(=CC3=C2C(O)=C(\N=N\C2=CC=CC=C2S(O)(=O)=O)C(=C3)S(O)(=O)=O)S(O)(=O)=O)=NC(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16N8O10S3/c20-17-23-18(21)25-19(24-17)22-11-7-9(38(29,30)31)5-8-6-13(40(35,36)37)15(16(28)14(8)11)27-26-10-3-1-2-4-12(10)39(32,33)34/h1-7,28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H5,20,21,22,23,24,25)/b27-26+

> <INCHI_KEY>
InChIKey=LOCFSBZWHQIILX-CYYJNZCTSA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
56.1477034705848

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
612.015150842

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H16N8O10S3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.30

> <JCHEM_LOGP>
-5.37221416448039

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MASS>
612.573

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.7077723278682733

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.2703903289133622

> <JCHEM_PKA_STRONGEST_BASIC>
7.323238575782761

> <JCHEM_POLAR_SURFACE_AREA>
310.7999999999999

> <JCHEM_REFRACTIVITY>
144.86419999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
reactive red 1 dye

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03474

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Reactive Red 1 Dye

$$$$


name: RA2
definition_checksum: 8e9d99717e9b0261291cd5a3ee1fc3f4
format: sdf
definition:
RA2
  Mrv0541 02231216582D          

 25 26  0  0  0  0            999 V2000
   -0.6789   -1.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434   -0.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771   -0.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -2.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283    0.3977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127    0.5702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332    0.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687    1.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7892    1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386    0.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533    0.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408    1.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    1.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7481   -0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0858   -0.9137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759    0.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758   -3.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319   -2.1858    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  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  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 24  1  0  0  0  0
  7 25  2  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 22  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
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03475

> <SMILES>
CCC(CC)NC1=CC(=CC=C1N1C(=O)CCC1(CO)CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H26N2O5/c1-3-13(4-2)19-14-9-12(17(24)25)5-6-15(14)20-16(23)7-8-18(20,10-21)11-22/h5-6,9,13,19,21-22H,3-4,7-8,10-11H2,1-2H3,(H,24,25)

> <INCHI_KEY>
InChIKey=BNIJJJRESBVRNB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.89110357740909

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
350.184171952

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H26N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(pentan-3-yl)amino]benzoic acid

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
0.5163178533642334

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MASS>
350.4094

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.367751729415676

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.937559612292785

> <JCHEM_PKA_STRONGEST_BASIC>
3.752980982598625

> <JCHEM_POLAR_SURFACE_AREA>
110.10000000000002

> <JCHEM_REFRACTIVITY>
94.74199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-(pentan-3-ylamino)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03475

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[4-Carboxy-2-(3-Pentylamino)Phenyl]-5,5'-Di(Hydroxymethyl)Pyrrolidin-2-One

$$$$


name: 745
definition_checksum: e473b2832fc9c3ef4ef13f45932c4d58
format: sdf
definition:
745
  Mrv0541 02231216582D          

 24 27  0  0  0  0            999 V2000
   -0.7997    0.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852    0.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292    0.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292    1.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852    1.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997    1.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437    0.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582    0.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582    1.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437    1.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    1.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    2.6055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871    1.3680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5142    0.1305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
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  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
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 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
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 15 24  1  1  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03476

> <SMILES>
[H][C@]1(C[C@@]1([H])C1=CC2=CC=C(C=C2C=C1)C(N)=N)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18N2/c21-20(22)17-9-7-14-10-16(8-6-15(14)11-17)19-12-18(19)13-4-2-1-3-5-13/h1-11,18-19H,12H2,(H3,21,22)/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=NQRIWXVAIWPBEM-OALUTQOASA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.81727674676394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
286.146998586

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H18N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(1R,2R)-2-phenylcyclopropyl]naphthalene-2-carboximidamide

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
4.0852973640000005

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MASS>
286.3703

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.316076945390925

> <JCHEM_POLAR_SURFACE_AREA>
49.870000000000005

> <JCHEM_REFRACTIVITY>
101.2129

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(1R,2R)-2-phenylcyclopropyl]naphthalene-2-carboximidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03476

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Trans-6-(2-Phenylcyclopropyl)-Naphthalene-2-Carboxamidine

$$$$


name: S58
definition_checksum: 7e7203a498dd2b22d05266334fce8e15
format: sdf
definition:
S58
  Mrv0541 02231216582D          

 26 28  0  0  0  0            999 V2000
   -1.6310    1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    0.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984    0.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0830    1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7336   -0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718   -1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363   -1.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842   -1.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691   -1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789    1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074    2.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903    1.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    0.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    0.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2185    0.1679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435    0.1679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
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  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 19 26  1  0  0  0  0
 20 26  2  0  0  0  0
 21 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03477

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(Br)C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C16H11BrF3N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)

> <INCHI_KEY>
InChIKey=OYZKFVIVPRQRQQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.432285177442694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
444.970744563

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H11BrF3N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[5-(4-bromophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
4.264773010333333

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MASS>
446.242

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.701103890332087

> <JCHEM_PKA_STRONGEST_BASIC>
-0.44517920035084046

> <JCHEM_POLAR_SURFACE_AREA>
77.98

> <JCHEM_REFRACTIVITY>
94.8158

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03477

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Phenylsulfonamide-3-Trifluoromethyl-5-Parabromophenylpyrazole

$$$$


definition_checksum: 808f7aea19215c8ac924e45392d444e4
format: sdf
definition:
  Mrv0541 02231216582D          

 39 42  0  0  1  0            999 V2000
  -10.3044   -0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9689   -0.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4538    0.6478    0.0000 O   0  0  0  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
   -8.8128    0.8202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2253    1.5347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0458    1.6209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9196    1.8122    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
   -6.4907    1.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  1  1  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  6  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  1  0  0  0
 23 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
  9 38  1  0  0  0  0
  5 38  1  0  0  0  0
 38 39  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03478

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N5O15P2/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/t7-,8+,10-,11+,12+,13-,16+,17-/m0/s1

> <INCHI_KEY>
InChIKey=BFNOPXRXIQJDHO-BVNNLCGGSA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
50.51480622322775

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
601.082238179

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H25N5O15P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.67

> <JCHEM_LOGP>
-6.24181429156359

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MASS>
601.3524

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.671027384660385

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8574331276960652

> <JCHEM_PKA_STRONGEST_BASIC>
4.996693390510086

> <JCHEM_POLAR_SURFACE_AREA>
297.59

> <JCHEM_REFRACTIVITY>
120.27480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03478

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-O-Acetyl Adenosine-5-Diphosphoribose

$$$$


definition_checksum: 9d2f12011a54aae425221806c9a5605b
format: sdf
definition:
  Mrv0541 02231216582D          

 18 19  0  0  1  0            999 V2000
   -0.6674   -0.4849    0.0000 C   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  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 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
 13 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  1  0  0  0
  6 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03479

> <SMILES>
CN1C(=O)N[C@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O7/c1-11-7(16)9(10-8(11)17)6(15)5(14)4(13)3(2-12)18-9/h3-6,12-15H,2H2,1H3,(H,10,17)/t3-,4-,5+,6-,9-/m1/s1

> <INCHI_KEY>
InChIKey=RIUIMUSXAGXXON-QMGFNSACSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
23.446263330473897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
262.080100812

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H14N2O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-3-methyl-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-3.1018211460000007

> <ALOGPS_LOGS>
0.11

> <JCHEM_MASS>
262.2167

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.205456599897428

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.729336199213947

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9808780669429193

> <JCHEM_POLAR_SURFACE_AREA>
139.56000000000003

> <JCHEM_REFRACTIVITY>
53.8627

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-3-methyl-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03479

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8,9,10-Trihydroxy-7-Hydroxymethyl-3-Methyl-6-Oxa-1,3-Diaza-Spiro[4.5]Decane-2,4-Dione

$$$$


definition_checksum: 23042808fa4682b0f3680779cb0f7f57
format: sdf
definition:
  Mrv0541 02231216582D          

 27 30  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.2868   -1.6500    0.0000 F   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 C   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
    2.1434   -2.8875    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    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    2.0625    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
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 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
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03480

> <SMILES>
CC1=C(N=C2C=CC(F)=CC2=C1C(O)=O)C1=CC=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H16FNO2/c1-14-21(23(26)27)19-13-18(24)11-12-20(19)25-22(14)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-13H,1H3,(H,26,27)

> <INCHI_KEY>
InChIKey=WYKKHJQZENLZID-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.35284792974484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
357.116506966

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H16FNO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-fluoro-3-methyl-2-(4-phenylphenyl)quinoline-4-carboxylic acid

> <ALOGPS_LOGP>
4.89

> <JCHEM_LOGP>
6.124907754666667

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MASS>
357.377

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3835602713254955

> <JCHEM_PKA_STRONGEST_BASIC>
0.774559360890721

> <JCHEM_POLAR_SURFACE_AREA>
50.190000000000005

> <JCHEM_REFRACTIVITY>
102.39350000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
brequinar analog

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03480

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Brequinar Analog

$$$$


definition_checksum: 41f729ea0000b7f828269c46c655eb28
format: sdf
definition:
  Mrv0541 02231216582D          

 54 58  0  0  1  0            999 V2000
  -21.9310    7.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.1707    6.4554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -22.9742    6.2684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -23.2139    5.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.6502    4.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.8467    5.0637    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
  -21.1700    4.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5120    5.0895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7821    5.8691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -20.3101    6.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6069    5.8531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -19.7226    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1203    5.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3309    5.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1438    4.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3544    4.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1674    3.3270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -17.7697    2.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3780    3.0873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.7756    3.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1909    2.2838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -16.7932    1.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4015    2.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2144    1.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4250    1.0008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.7670    1.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0904    1.0266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.3108    1.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6872    0.7565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9076    1.0266    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
  -11.1777    1.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6376    0.2470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1281    1.2966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5044    0.7565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7249    1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1012    0.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3217    0.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6980    0.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1658    1.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6603   -0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0367   -0.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4399   -0.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3301    0.2372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.8324   -0.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1550    0.2213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.6269   -0.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7462    3.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5355    4.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.8899    4.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.3261    3.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -23.6934    3.9002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -24.2572    4.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.0607    4.3154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -24.0174    5.2919    0.0000 N   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  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11  6  1  1  0  0  0
  8 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  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 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
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 27 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 25 45  1  0  0  0  0
 45 46  1  6  0  0  0
 15 47  1  0  0  0  0
 47 48  2  0  0  0  0
 12 48  1  0  0  0  0
  5 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
  4 54  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03481

> <SMILES>
C[C@H]1[C@@H]2[C@@H](C)NC3=C(N2CN1C1=CC=C(C[C@@H](O)[C@@H](O)[C@H](O)CO[C@H]2O[C@H](CO[P@@](O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@@H]2O)C=C1)C(=O)NC(N)=N3

> <INCHI_IDENTIFIER>
InChI=1S/C31H45N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,13-14,17-20,22,24-26,30,38-39,42-44H,7-12H2,1-2H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,33,34,35,45)/t13-,14+,17-,18-,19+,20-,22+,24-,25-,26+,30+/m1/s1

> <INCHI_KEY>
InChIKey=GBMIGEWJAPFSQI-FLVBPUPRSA-N

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
76.79142420639846

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
788.262965934

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H45N6O16P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[({[(2R,3S,4S,5S)-5-{[(2R,3R,4R)-5-{4-[(6R,6aS,7S)-3-amino-6,7-dimethyl-1-oxo-1H,2H,5H,6H,6aH,7H,8H,9H-imidazolidino[1,5-f]pteridin-8-yl]phenyl}-2,3,4-trihydroxypentyl]oxy}-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]pentanedioic acid

> <ALOGPS_LOGP>
-1.15

> <JCHEM_LOGP>
-2.564095175459857

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MASS>
788.6934

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.9296902465205488

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7480149051417357

> <JCHEM_PKA_STRONGEST_BASIC>
4.621330592611852

> <JCHEM_POLAR_SURFACE_AREA>
335.9599999999999

> <JCHEM_REFRACTIVITY>
190.08350000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(2R,3S,4S,5S)-5-{[(2R,3R,4R)-5-{4-[(6R,6aS,7S)-3-amino-6,7-dimethyl-1-oxo-2H,5H,6H,6aH,7H,9H-imidazolidino[1,5-f]pteridin-8-yl]phenyl}-2,3,4-trihydroxypentyl]oxy}-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03481

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5,10-Dimethylene Tetrahydromethanopterin

$$$$


definition_checksum: f8f5d80803492c18a35236360ae0b4e2
format: sdf
definition:
  Mrv0541 02231216582D          

 55 60  0  0  1  0            999 V2000
    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 N   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
    2.8579   -2.4750    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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  1  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    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    7.5572   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    8.1612   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4707   -0.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0228   -0.6900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6103   -1.4045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9458   -2.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8033   -1.2330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1902   -1.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8433   -0.6038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3953   -1.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1490   -0.8813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0627   -0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2558    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0008    0.8953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5528    1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3598    1.3369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6148    0.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4217    0.3807    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  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 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
 34 33  1  1  0  0  0
 34 35  1  6  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  1  0  0  0
 41 46  1  1  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
 46 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
 49 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03482

> <SMILES>
CN(C)C1=CC2=C(C=C1C)N=C1C(=O)NC(=O)N=C1N2C[C@@H](O)[C@@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C28H36N10O15P2/c1-11-4-12-14(5-13(11)36(2)3)37(25-19(33-12)26(44)35-28(45)34-25)6-15(39)20(41)16(40)7-50-54(46,47)53-55(48,49)51-8-17-21(42)22(43)27(52-17)38-10-32-18-23(29)30-9-31-24(18)38/h4-5,9-10,15-17,20-22,27,39-43H,6-8H2,1-3H3,(H,46,47)(H,48,49)(H2,29,30,31)(H,35,44,45)/t15-,16-,17+,20-,21+,22-,27-/m1/s1

> <INCHI_KEY>
InChIKey=UXOZEHHQWXVTPI-KEJZVSMNSA-N

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
73.75809813910897

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
814.183683556

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H36N10O15P2

> <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]({[(2R,3R,4R)-5-[8-(dimethylamino)-7-methyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-6.196466918046109

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MASS>
814.591

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.6567729768094144

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8549085786838324

> <JCHEM_PKA_STRONGEST_BASIC>
5.042334951118316

> <JCHEM_POLAR_SURFACE_AREA>
359.6599999999999

> <JCHEM_REFRACTIVITY>
186.81820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2R,3R,4R)-5-[8-(dimethylamino)-7-methyl-2,4-dioxo-3H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03482

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-Demethyl-8-Dimethylamino-Flavin-Adenine-Dinucleotide

$$$$


definition_checksum: 31b0553bb6b4270d1e1b38814c0edb5d
format: sdf
definition:
  Mrv0541 02231216582D          

 54 56  0  0  1  0            999 V2000
    4.9425   -5.0859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4342   -5.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2538   -5.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1064   -6.5054    0.0000 C   0  0  1  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
    3.7951   -5.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9755   -6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4838   -5.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116   -4.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312   -4.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1229   -5.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199   -3.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575   -4.4420    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823   -3.4585    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282   -3.2878    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3364   -2.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657   -3.7795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -2.7961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -7.1678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4177   -7.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7455   -6.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9094   -7.7356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5816   -8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7620   -8.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4342   -9.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146   -9.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1229   -8.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4507   -8.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2703   -7.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3034   -8.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087   -8.0517    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980   -9.6908    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4838   -8.9658    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892   -8.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784   -9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643   -9.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7290   -7.6410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2207   -8.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8929   -9.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0402   -8.2088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3681   -7.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1876   -7.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0237   -5.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3350   -6.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5320   -8.8712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3515   -8.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6794   -8.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8433   -9.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6628   -9.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1545  -10.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8267  -10.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0072  -10.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154  -10.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  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
  6 11  1  0  0  0  0
  9 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
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
  4 19  1  6  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
 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
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 22 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 40 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  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
 49 54  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03483

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H34F4N4O12P2/c33-31(34,53(47,48)49)21-10-6-18(7-11-21)16-24(27(37)43)39-30(46)25(17-19-8-12-22(13-9-19)32(35,36)54(50,51)52)40-29(45)23(14-15-26(41)42)38-28(44)20-4-2-1-3-5-20/h1-13,23-25H,14-17H2,(H2,37,43)(H,38,44)(H,39,46)(H,40,45)(H,41,42)(H2,47,48,49)(H2,50,51,52)/t23-,24-,25-/m1/s1

> <INCHI_KEY>
InChIKey=UJIWNECQGQOIKP-UBFVSLLYSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
68.93597662240344

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
804.158458416

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H34F4N4O12P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-{[(1R)-1-{[(1R)-1-carbamoyl-2-{4-[difluoro(phosphono)methyl]phenyl}ethyl]carbamoyl}-2-{4-[difluoro(phosphono)methyl]phenyl}ethyl]carbamoyl}-4-(phenylformamido)butanoic acid

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
0.8296611829999982

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MASS>
804.5731

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
0.7918958765942916

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.18999224739023912

> <JCHEM_POLAR_SURFACE_AREA>
282.74999999999994

> <JCHEM_REFRACTIVITY>
180.50079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-{[(1R)-1-{[(1R)-1-carbamoyl-2-{4-[difluoro(phosphono)methyl]phenyl}ethyl]carbamoyl}-2-{4-[difluoro(phosphono)methyl]phenyl}ethyl]carbamoyl}-4-(phenylformamido)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03483

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Benzoylamino-4-{1-{1-Carbamoyl-2-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Ethylcarbamoyl}-2-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Ethylcarbamoyl}-Butyric Acid

$$$$


definition_checksum: d3330e99be1defefcce33f55c459113a
format: sdf
definition:
  Mrv0541 02231216582D          

 13 12  0  0  1  0            999 V2000
    2.2836    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    1.7309    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    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    5.5539    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    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 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2849    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  6  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03484

> <SMILES>
NCCO[P@@](O)(=O)OC[C@@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m0/s1

> <INCHI_KEY>
InChIKey=JZNWSCPGTDBMEW-YFKPBYRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.88344167315862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
215.055873697

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H14NO6P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2S)-2,3-dihydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
-2.31

> <JCHEM_LOGP>
-3.3911924765119976

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MASS>
215.1415

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.641343579378521

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8690882900003905

> <JCHEM_PKA_STRONGEST_BASIC>
9.999830157645516

> <JCHEM_POLAR_SURFACE_AREA>
122.24000000000002

> <JCHEM_REFRACTIVITY>
43.8211

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2S)-2,3-dihydroxypropoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03484

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Alpha-Glycerophosphorylethanolamine

$$$$


definition_checksum: 84192e5da3cb51ae50db9e0cfbb5dd3b
format: sdf
definition:
  Mrv0541 02231216582D          

 11 11  0  0  1  0            999 V2000
   -0.8282    1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1137    0.8586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5933    1.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152    0.8587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0297    1.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152    0.0337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0297   -0.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007   -0.3788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6007   -1.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1137    0.0337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8282   -0.3788    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  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  1  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>
DB03485

> <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+/m1/s1

> <INCHI_KEY>
InChIKey=SHZGCJCMOBCMKK-PHYPRBDBSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.180936111756234

> <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,3R,4S,5R,6R)-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>
α-D-fucose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03485

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-D-Fucose

$$$$


definition_checksum: c6ec45331346bfba97e974537a9ca5da
format: sdf
definition:
  Mrv0541 02231216582D          

 28 30  0  0  1  0            999 V2000
   -2.7900    3.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970    3.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8519    2.9692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6589    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2109    3.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9646    3.0752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8783    2.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0714    2.0832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7358    1.3295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9288    1.1580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426    0.3375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1281   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137    0.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992   -0.0750    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1117   -0.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    0.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703   -0.0750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442    0.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422   -0.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    0.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963    0.0019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7678   -0.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1483    0.6150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9688    0.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9560    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5080    4.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1490    4.3669    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
  4  8  1  0  0  0  0
  9  8  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  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
 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
 11 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  1  0  0  0
  5 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03486

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@@H](CO[P@@](O)(=O)CP(O)(O)=O)[C@H](O)[C@H]2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N5O10P2/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(26-10)1-25-28(23,24)3-27(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7+,10+/m0/s1

> <INCHI_KEY>
InChIKey=OCJWYBKRHNXUME-FCIPNVEPSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
36.19555976911499

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
441.045064813

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H17N5O10P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)methyl]phosphonic acid

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-4.145191665250029

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MASS>
441.2277

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.049865044473447

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8802603173427324

> <JCHEM_PKA_STRONGEST_BASIC>
1.4959918849403357

> <JCHEM_POLAR_SURFACE_AREA>
239.04999999999995

> <JCHEM_REFRACTIVITY>
88.72059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}methylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03486

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphomethylphosphonic Acid Guanosyl Ester

$$$$


definition_checksum: 2d471945cd66beea0224c986b6e00b7b
format: sdf
definition:
  Mrv0541 02231216582D          

  8  8  0  0  1  0            999 V2000
    2.0198    0.8843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  2  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
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   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
    0.5678    1.9393    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03487

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2O2/c5-2-1-3(7)6-4(2)8/h2H,1,5H2,(H,6,7,8)/t2-/m1/s1

> <INCHI_KEY>
InChIKey=YDNMHDRXNOHCJH-UWTATZPHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.085999132075248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
114.042927446

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-aminopyrrolidine-2,5-dione

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-1.815511818333333

> <ALOGPS_LOGS>
0.47

> <JCHEM_MASS>
114.1026

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.69889529442445

> <JCHEM_PKA_STRONGEST_BASIC>
6.531231623221252

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
25.277100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-aminosuccinimide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03487

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Aminosuccinimide

$$$$


definition_checksum: f4ba2d4efe6a2f37852b42170ca05bf2
format: sdf
definition:
  Mrv0541 02231216582D          

 36 38  0  0  1  0            999 V2000
   -3.3396   -3.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251   -3.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251   -4.7792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9106   -5.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -6.0167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1962   -6.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817   -6.0167    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0692   -6.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942   -5.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328   -5.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473   -6.0167    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.5348   -6.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598   -5.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617   -6.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -6.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907   -6.4292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8443   -6.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3964   -6.7067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9839   -7.4212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3194   -8.1749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769   -7.2497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5638   -7.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2169   -6.6205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -5.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729   -5.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8578   -6.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6783   -6.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5223   -7.2017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7018   -7.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662   -8.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251   -6.4292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6251   -7.2542    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -6.0167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0540   -6.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -5.1917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0540   -4.7792    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
  7  6  1  6  0  0  0
  7  8  1  1  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  6  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  1  0  0  0
 18 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03488

> <SMILES>
OC[C@H]1O[C@@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=CC(=O)NC2=O)[C@H](F)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H23FN2O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6+,8-,9-,10+,11-,12-,13-,14+/m1/s1

> <INCHI_KEY>
InChIKey=NGTCPFGWXMBZEP-IRCXUGDUSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
45.749649681718665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
568.050683927

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H23FN2O16P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2S,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-4.105516304666667

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MASS>
568.2928

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.155445810321182

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7311594968845387

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981111056554834

> <JCHEM_POLAR_SURFACE_AREA>
271.30999999999995

> <JCHEM_REFRACTIVITY>
104.76369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2S,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03488

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Uridine-5'-Diphosphate-2-Deoxy-2-Fluoro-Alpha-D-Galactose

$$$$


definition_checksum: aa25301be305306eda4b1c757223b35e
format: sdf
definition:
  Mrv0541 02231216582D          

 12 11  0  0  1  0            999 V2000
    1.0461    1.4289    0.0000 O   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
    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  1  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  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
    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
    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  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  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03489

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5-/m0/s1

> <INCHI_KEY>
InChIKey=WPAMZTWLKIDIOP-UCORVYFPSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
15.56346703840469

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
178.047738052

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,5S)-4,5,6-trihydroxy-2-oxohexanoic acid

> <ALOGPS_LOGP>
-1.87

> <JCHEM_LOGP>
-1.7750312403333335

> <ALOGPS_LOGS>
-0.12

> <JCHEM_MASS>
178.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.243645462336318

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9051234753891952

> <JCHEM_PKA_STRONGEST_BASIC>
-2.972361954381558

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
36.3163

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-keto-3-deoxygluconate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03489

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Keto-3-Deoxygluconate

$$$$


name: LIG
definition_checksum: a46f483d31027457c656f9c069e8d753
format: sdf
definition:
LIG
  Mrv0541 02231216582D          

 18 21  0  0  0  0            999 V2000
    1.0213   -0.9724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444   -1.4441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133   -0.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430   -0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819   -0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    0.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592    1.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572    1.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    1.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964    1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985    0.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007    0.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776   -0.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1382   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7022   -1.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056   -1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7450   -0.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  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
 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03490

> <SMILES>
C1C2=C(C=CC=C2)C2=NNC(=C12)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H11N3/c1-2-4-12-11(3-1)9-13-14(17-18-15(12)13)10-5-7-16-8-6-10/h1-8H,9H2,(H,17,18)

> <INCHI_KEY>
InChIKey=NHOACLCXCKJMAK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.68122529977203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
233.095297367

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H11N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2H,4H-indeno[1,2-c]pyrazol-3-yl}pyridine

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.7786077653333336

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MASS>
233.2679

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.420903563409226

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.810979290364154

> <JCHEM_PKA_STRONGEST_BASIC>
4.912781739626169

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
71.04560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{2H,4H-indeno[1,2-c]pyrazol-3-yl}pyridine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03490

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Pyridin-4-Yl-2,4-Dihydro-Indeno[1,2-.C.]Pyrazole

$$$$


definition_checksum: 91c5c33223464fa54ba26b501da1672b
format: sdf
definition:
  Mrv0541 02231216582D          

 27 29  0  0  1  0            999 V2000
   -7.3890    5.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4752    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8078    3.7180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8940    2.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6477    2.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5614    1.7415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7545    1.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3420    2.2844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5215    2.3706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1090    3.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020    2.9136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6889    3.4656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2158    2.0931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5013    1.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868    2.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724    1.6806    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4849    0.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599    2.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579    1.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434    1.6806    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710    2.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309    0.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559    2.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9695    1.7575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3151    3.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0688    2.7113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2289    3.8673    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
  4  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  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
 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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 13 24  1  0  0  0  0
  9 24  1  0  0  0  0
  5 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>
DB03491

> <SMILES>
NC1=NC2=C(N=CN2[C@H]2C[C@@H](O)[C@H](CO[P@](O)(=O)OP(O)(O)=O)O2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6-/m1/s1

> <INCHI_KEY>
InChIKey=CIKGWCTVFSRMJU-NGJCXOISSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
34.00623701254177

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
427.029414749

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15N5O10P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2S,3R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-2.5611770146083956

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MASS>
427.2011

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2008359291968604

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9740907803949175

> <JCHEM_PKA_STRONGEST_BASIC>
1.3564172394468466

> <JCHEM_POLAR_SURFACE_AREA>
228.04999999999995

> <JCHEM_REFRACTIVITY>
84.85619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03491

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-Deoxyguanosine-5'-Diphosphate

$$$$


definition_checksum: 288c668fbc1df9a9e442af473fe7d1ba
format: sdf
definition:
  Mrv0541 02231216582D          

 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 Os  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>
DB03492

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

> <INCHI_IDENTIFIER>
InChI=1S/2C10H8N2.C3H3N2.Os/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=IETGIFYQNXVTPU-BZKIHGKGSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
42.28285111561959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
571.128598685

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C23H19N6Os

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_LOGP>
2.6408999999999994

> <JCHEM_MASS>
569.67

> <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>
0

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03492

> <DRUG_GROUPS>
experimental

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

$$$$


definition_checksum: e7be0af0ab5687107d14ed2abefa0435
format: sdf
definition:
  Mrv0541 02231216592D          

 21 23  0  0  1  0            999 V2000
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0865   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -3.4849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1435   -4.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955   -4.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -3.2299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8505   -3.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -2.4049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8505   -1.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    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
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  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  6  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  1  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 14 21  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03493

> <SMILES>
C[N+]1=CN([C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)C2=C1C(=O)NC(N)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7+,10+/m0/s1

> <INCHI_KEY>
InChIKey=OGHAROSJZRTIOK-FCIPNVEPSA-O

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
28.485419149201864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
298.115143647

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C11H16N5O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium

> <ALOGPS_LOGP>
-2.75

> <JCHEM_LOGP>
-6.7203957178050775

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MASS>
298.2752

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.450057185246198

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.763772904239081

> <JCHEM_PKA_STRONGEST_BASIC>
3.303894403369756

> <JCHEM_POLAR_SURFACE_AREA>
146.21000000000004

> <JCHEM_REFRACTIVITY>
69.81379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-methylguanosine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03493

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-Methylguanosine

$$$$


name: 950
definition_checksum: ee41d01d89cccc2799f708ba70bdfb61
format: sdf
definition:
950
  Mrv0541 02231216592D          

 25 27  0  0  0  0            999 V2000
    3.6830   -0.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830   -1.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -1.6454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685   -1.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -1.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -0.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    0.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1119   -0.4079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.8296    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4694   -1.4878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694   -0.1529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1595   -0.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530   -1.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780   -1.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905   -0.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780   -0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530   -0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1595    0.6086    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4905    0.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280    1.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5530    1.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    2.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  CHG  2  10   1  20  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03494

> <SMILES>
CC(C)COC1=C([O-])C(=CC=C1)C1=NC2=CC(C(N)=[NH2+])=C(F)C=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19FN4O2/c1-9(2)8-25-15-5-3-4-10(16(15)24)18-22-13-6-11(17(20)21)12(19)7-14(13)23-18/h3-7,9,24H,8H2,1-2H3,(H3,20,21)(H,22,23)

> <INCHI_KEY>
InChIKey=NSUDDASMRZSVON-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.519253668281365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
342.149204077

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H19FN4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{5-[amino(iminiumyl)methyl]-6-fluoro-1H-1,3-benzodiazol-2-yl}-6-(2-methylpropoxy)benzen-1-olate

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
2.8004363391185847

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MASS>
342.3675

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.167519031085723

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.292438593383922

> <JCHEM_PKA_STRONGEST_BASIC>
8.586049208577336

> <JCHEM_POLAR_SURFACE_AREA>
112.58000000000001

> <JCHEM_REFRACTIVITY>
125.4976

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{5-[amino(iminio)methyl]-6-fluoro-1H-1,3-benzodiazol-2-yl}-6-(2-methylpropoxy)benzenolate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03494

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_10950

$$$$


definition_checksum: ba05e50a160d6079275ee4ef864a9b2d
format: sdf
definition:
  Mrv0541 02231216592D          

 44 47  0  0  1  0            999 V2000
   -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 C   0  0  1  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
   -1.4289   -2.4750    0.0000 C   0  0  1  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
   -2.8579   -2.4750    0.0000 C   0  0  2  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
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 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
   -4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   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  2  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  1  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
   -0.7145   -2.8875    0.0000 C   0  0  2  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
    0.0000   -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
    0.0000   -1.6500    0.0000 C   0  0  1  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  2  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
    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
    1.4289    0.8250    0.0000 C   0  0  2  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    0.0000    0.0000 C   0  0  2  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
  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
  6  5  1  1  0  0  0
  6  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
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  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
 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
 14 22  1  0  0  0  0
 22 23  1  1  0  0  0
 11 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  6  0  0  0
  4 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  6  0  0  0
 34 33  1  6  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  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03495

> <SMILES>
C[C@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](OC[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1N[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(29)16(33)13(8)30)15(32)20(37)25(41-6)44-22-9(4-28)43-24(21(38)18(22)35)40-5-10-14(31)17(34)19(36)23(39)42-10/h2,6,8-39H,3-5H2,1H3/t6-,8-,9+,10+,11+,12-,13-,14+,15+,16+,17-,18-,19+,20-,21-,22-,23+,24-,25+/m1/s1

> <INCHI_KEY>
InChIKey=FZLCJZILHGFQLM-LOKMWSOPSA-N

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
62.40792429272557

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_EXACT_MASS>
645.248013577

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H43NO18

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6S)-6-({[(2R,3R,4R,5S,6S)-5-{[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(1R,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-2.66

> <JCHEM_LOGP>
-7.614558856666667

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MASS>
645.6048

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.006002805292933

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.225308274261574

> <JCHEM_PKA_STRONGEST_BASIC>
7.031595197662993

> <JCHEM_POLAR_SURFACE_AREA>
321.17

> <JCHEM_REFRACTIVITY>
137.60240000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6S)-6-({[(2R,3R,4R,5S,6S)-5-{[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(1R,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03495

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4,6-Dideoxy-4-{[4,5,6-Trihydroxy-3-(Hydroxymethyl)Cyclohex-2-En-1-Yl]Amino}-Alpha-D-Lyxo-Hexopyranosyl-(1->4)-Alpha-D-Threo-Hexopyranosyl-(1->6)-Alpha-L-Threo-Hexopyranose

$$$$


definition_checksum: 1e5b236a81d80b6fd76a49edfd55ac76
format: sdf
definition:
  Mrv0541 02231216592D          

  6  5  0  0  0  0            999 V2000
    1.6500   -1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  CHG  2   1  -1   3  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03498

> <SMILES>
[O-]P([O-])(=O)CS

> <INCHI_IDENTIFIER>
InChI=1S/CH5O3PS/c2-5(3,4)1-6/h6H,1H2,(H2,2,3,4)/p-2

> <INCHI_KEY>
InChIKey=MJZCELCYTRONIX-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
9.123692091657201

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
125.954051164

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_FORMULA>
CH3O3PS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(sulfanylmethyl)phosphonate

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-0.7444176406666665

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MASS>
126.071

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.132516695707592

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6391736266635766

> <JCHEM_POLAR_SURFACE_AREA>
63.19

> <JCHEM_REFRACTIVITY>
22.474

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfanylmethylphosphonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03498

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mercaptomethyl Phosphonate

$$$$


definition_checksum: ee7e17c2e963e0bf62b7d340f18f8ab1
format: sdf
definition:
  Mrv0541 02231216592D          

  9  8  0  0  1  0            999 V2000
    1.9520    1.9520    0.0000 O   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
    1.2375    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
    0.5230    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  5  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
  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  0  0  0  0
  7  9  2  0  0  0  0
M  CHG  1   8  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03499

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-1/t2-/m1/s1

> <INCHI_KEY>
InChIKey=BJEPYKJPYRNKOW-UWTATZPHSA-M

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
10.48930795336037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
133.01369827

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C4H5O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-carboxy-2-hydroxypropanoate

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-1.1136414279999998

> <ALOGPS_LOGS>
0.61

> <JCHEM_MASS>
133.0795

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.127730317344291

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1983571934669475

> <JCHEM_PKA_STRONGEST_BASIC>
-3.913035238851454

> <JCHEM_POLAR_SURFACE_AREA>
97.66

> <JCHEM_REFRACTIVITY>
35.7123

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.13e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
malate ion

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03499

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Malate Ion

$$$$


definition_checksum: ecc27a0c6fec40fa80b2f9075eb0a3cf
format: sdf
definition:
  Mrv0541 02231216592D          

 25 24  0  0  0  0            999 V2000
   10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    6.3197    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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03500

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)

> <INCHI_KEY>
InChIKey=XEZVDURJDFGERA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
49.39661022698673

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
354.349780716

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H46O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tricosanoic acid

> <ALOGPS_LOGP>
9.39

> <JCHEM_LOGP>
9.368563432666669

> <ALOGPS_LOGS>
-7.14

> <JCHEM_MASS>
354.6101

> <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>
109.29059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.57e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tricosanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03500

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tricosanoic Acid

$$$$


definition_checksum: a2a603fda115f2004cdafb1875ee3f91
format: sdf
definition:
  Mrv0541 02231216592D          

 36 38  0  0  1  0            999 V2000
   -3.3396   -3.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251   -3.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251   -4.7792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9106   -5.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -6.0167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1962   -6.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817   -6.0167    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0692   -6.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942   -5.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328   -5.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473   -6.0167    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.5348   -6.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598   -5.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617   -6.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -6.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907   -6.4292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8443   -6.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3964   -6.7067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9839   -7.4212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3194   -8.1749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769   -7.2497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5638   -7.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2169   -6.6205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -5.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729   -5.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8578   -6.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6783   -6.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5223   -7.2017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7018   -7.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662   -8.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251   -6.4292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6251   -7.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -6.0167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0540   -6.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -5.1917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0540   -4.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  1  6  0  0  0
  7  8  1  1  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  6  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  1  0  0  0
 18 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
  5 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
  3 35  1  0  0  0  0
 35 36  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03501

> <SMILES>
OC[C@@H]1O[C@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=CC(=O)NC2=O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11+,12-,13+,14+/m0/s1

> <INCHI_KEY>
InChIKey=HSCJRCZFDFQWRP-LJMZODOWSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
46.80697427766876

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
566.055020376

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H24N2O17P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-4.996608078666667

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MASS>
566.3018

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1563251336694855

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7326003066859688

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6484093801081894

> <JCHEM_POLAR_SURFACE_AREA>
291.53999999999996

> <JCHEM_REFRACTIVITY>
106.4558

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03501

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Uridine Diphosphate Galactose

> <SYNONYMS>
UDP galactose; UDPgal; Uridine diphosphogalactose; Uridine pyrophosphogalactose; Uridinediphosphogalactose

$$$$


definition_checksum: a7039ee543f5449fdbd1d6b09c48ed4d
format: sdf
definition:
  Mrv0541 02231216592D          

 14 13  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  2  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 S   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
    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 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    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
  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  1  0  0  0
  5  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  0  0  0  0
 10 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03502

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O4S/c8-4(2-10)3-14-6(11)1-5(9)7(12)13/h2,4-6,11H,1,3,8-9H2,(H,12,13)/t4-,5+,6+/m0/s1

> <INCHI_KEY>
InChIKey=VEZJWQNXDLWTMV-KVQBGUIXSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.59908151108109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
222.067427636

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14N2O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R)-2-amino-4-{[(2S)-2-amino-3-oxopropyl]sulfanyl}-4-hydroxybutanoic acid

> <ALOGPS_LOGP>
-3.24

> <JCHEM_LOGP>
-4.273585230276772

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MASS>
222.262

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.97712387282635

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0556283302366727

> <JCHEM_PKA_STRONGEST_BASIC>
8.935858966380287

> <JCHEM_POLAR_SURFACE_AREA>
126.63999999999999

> <JCHEM_REFRACTIVITY>
51.451600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R)-2-amino-4-{[(2S)-2-amino-3-oxopropyl]sulfanyl}-4-hydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03502

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4s)-4-{[(2s)-2-Amino-3-Oxopropyl]Sulfanyl}-L-Homoserinate

$$$$


definition_checksum: ff9c18a3ac69d501033e255338cfef91
format: sdf
definition:
  Mrv0541 02231216592D          

 24 24  0  0  1  0            999 V2000
   -3.5724   -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
   -2.1434   -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
   -1.4289    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
   -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  2  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    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  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  6  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 10 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>
DB03503

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N5O5/c1-4-5-19(3)12(21)11-10(17-7(2)20)8(18-14(15)16)6-9(24-11)13(22)23/h6,8,10-11H,4-5H2,1-3H3,(H,17,20)(H,22,23)(H4,15,16,18)/t8-,10+,11+/m0/s1

> <INCHI_KEY>
InChIKey=QPJWMZVTNXFTKV-JMJZKYOTSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
34.0898816215269

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
341.169918871

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H23N5O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S)-4-carbamimidamido-3-acetamido-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-3.6731198231143765

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MASS>
341.3629

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.048505629381857

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7997653289705915

> <JCHEM_PKA_STRONGEST_BASIC>
11.927323933876812

> <JCHEM_POLAR_SURFACE_AREA>
157.83999999999997

> <JCHEM_REFRACTIVITY>
95.31339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5R,6R)-4-carbamimidamido-5-acetamido-6-[methyl(propyl)carbamoyl]-5,6-dihydro-4H-pyran-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03503

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Acetyl-4-Guanidino-6-Methyl(Propyl)Carboxamide-4,5-Dihydro-2h-Pyran-2-Carboxylic Acid

$$$$


name: PU8
definition_checksum: b119eac3958d5084ba468087dae67ee8
format: sdf
definition:
PU8
  Mrv0541 02231216592D          

 28 30  0  0  0  0            999 V2000
   -1.1004    3.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879    2.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1004    1.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879    1.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254    1.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379    2.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379    1.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629    1.0888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754    0.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254    0.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1004    0.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -0.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371   -0.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220    0.3273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067    0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    1.3099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067   -0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211   -1.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356   -0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356    0.0724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220   -1.0075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3671   -1.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191   -2.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6642   -3.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162   -3.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371    1.0888    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  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
 17 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03504

> <SMILES>
CCCCN1C(CC2=CC(OC)=C(OC)C(OC)=C2Cl)=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H24ClN5O3/c1-5-6-7-25-13(24-15-18(21)22-10-23-19(15)25)9-11-8-12(26-2)16(27-3)17(28-4)14(11)20/h8,10H,5-7,9H2,1-4H3,(H2,21,22,23)

> <INCHI_KEY>
InChIKey=IVPCTHKPOPQMSX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
42.503422737230274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
405.156767366

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24ClN5O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-butyl-8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.10499778

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MASS>
405.879

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.59396916162396

> <JCHEM_PKA_STRONGEST_BASIC>
5.064998100102195

> <JCHEM_POLAR_SURFACE_AREA>
97.31

> <JCHEM_REFRACTIVITY>
108.72659999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-butyl-8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]purin-6-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03504

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-Butyl-8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-9h-Purin-6-Ylamine

$$$$


name: DQU
definition_checksum: 7c4b936865ecec287e58f13b6c4135b6
format: sdf
definition:
DQU
  Mrv0541 02231216592D          

 13 14  0  0  0  0            999 V2000
   -1.1686   -0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831   -0.6402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1686    0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    1.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748    1.0098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037    1.0098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -0.2277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748   -0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748   -1.4652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603   -0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541   -0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 13  2  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
  5 12  2  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
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03505

> <SMILES>
NC1=CC2=C(C=C1)N=C(N)N=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N4O/c9-4-1-2-6-5(3-4)7(13)12-8(10)11-6/h1-3H,9H2,(H3,10,11,12,13)

> <INCHI_KEY>
InChIKey=YCRCNZBZUQLULA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.263541488464668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
176.069810898

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-diaminoquinazolin-4-ol

> <ALOGPS_LOGP>
-0.00

> <JCHEM_LOGP>
0.7368888606666665

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MASS>
176.1753

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.050876089828808

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.353422999081435

> <JCHEM_PKA_STRONGEST_BASIC>
2.860388942949373

> <JCHEM_POLAR_SURFACE_AREA>
98.05

> <JCHEM_REFRACTIVITY>
50.4417

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-diaminoquinazolin-4-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03505

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,6-Diaminoquinazolin-4(3h)-One

$$$$


definition_checksum: d55d6bab76cf56d3e576c38054c87a4a
format: sdf
definition:
  Mrv0541 02231216592D          

 10 11  0  0  0  0            999 V2000
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    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  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
  6  7  4  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
  2 10  4  0  0  0  0
  6 10  4  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03506

> <SMILES>
Nc1ncnc2ccnc12

> <INCHI_IDENTIFIER>
InChI=1S/C6H5N4/c7-6-5-4(1-2-8-5)9-3-10-6/h1-3H,(H2,7,10)

> <INCHI_KEY>
InChIKey=RSTZHXCJJATBAC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.595449116549087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
133.05142118

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H5N4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyrrolo[3,2-d]pyrimidin-4-amine

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
0.029897710333333233

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MASS>
133.1307

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.45224229793846

> <JCHEM_PKA_STRONGEST_BASIC>
3.9370525595957386

> <JCHEM_POLAR_SURFACE_AREA>
64.69

> <JCHEM_REFRACTIVITY>
36.9425

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-deazaadenine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03506

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-Deazaadenine

$$$$


name: 703
definition_checksum: 14a83ae7438161fba3dc94635163ea91
format: sdf
definition:
703
  Mrv0541 02231216592D          

 31 35  0  0  0  0            999 V2000
    4.8613    0.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4744   -0.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029   -1.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183   -1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9052   -0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767   -0.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9160   -1.6813    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.7006   -1.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7445   -2.4883    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1206   -1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656   -1.8717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406   -1.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531   -0.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9607   -1.0871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057   -1.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3732   -2.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2932   -0.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -1.0871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193   -1.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2932    0.2228    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042   -2.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1588   -0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -0.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150    0.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865    1.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711    1.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295    2.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8449    2.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734    1.5887    0.0000 C   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
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  CHG  2   7   1   9  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03507

> <SMILES>
[O-][N+](=O)C1=CC(=CC=C1)C1=CC2=C(S1)C=C1N2C(=S)N(CCCN2CCOCC2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20N4O4S2/c26-20-17-13-19-16(12-18(31-19)14-3-1-4-15(11-14)25(27)28)24(17)21(30)23(20)6-2-5-22-7-9-29-10-8-22/h1,3-4,11-13H,2,5-10H2

> <INCHI_KEY>
InChIKey=UXGUZFZBZPPZGL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
48.40969416652814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
456.092596528

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H20N4O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-[3-(morpholin-4-yl)propyl]-4-(3-nitrophenyl)-11-sulfanylidene-5-thia-1,10-diazatricyclo[6.3.0.0^{2,6}]undeca-2(6),3,7-trien-9-one

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
3.2919225736666653

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MASS>
456.538

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.540765287983406

> <JCHEM_POLAR_SURFACE_AREA>
83.53

> <JCHEM_REFRACTIVITY>
123.12889999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[3-(morpholin-4-yl)propyl]-4-(3-nitrophenyl)-11-sulfanylidene-5-thia-1,10-diazatricyclo[6.3.0.0^{2,6}]undeca-2(6),3,7-trien-9-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03507

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-[3-(4-Morpholinyl)Propyl]-2-(3-Nitrophenyl)-5-Thioxo-5,6,-Dihydro-7h-Thienol[2',3':4,5]Pyrrolo[1,2-C]Imidazol-7-One

$$$$


definition_checksum: 88fc9dc34b19f1ebae90e21d2c13f7f9
format: sdf
definition:
  Mrv0541 02231216592D          

 10  9  0  0  0  0            999 V2000
    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 O   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 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    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  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03508

> <SMILES>
CCOCCOCCOC

> <INCHI_IDENTIFIER>
InChI=1S/C7H16O3/c1-3-9-6-7-10-5-4-8-2/h3-7H2,1-2H3

> <INCHI_KEY>
InChIKey=CNJRPYFBORAQAU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.618266707552714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
148.109944378

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H16O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethoxy-2-(2-methoxyethoxy)ethane

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
0.38740637299999986

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MASS>
148.2001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.658747757988507

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
39.8481

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethoxy-2-(2-methoxyethoxy)ethane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03508

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Ethoxy-2-(2-Methoxyethoxy)Ethane

$$$$


name: CNQ
definition_checksum: c2a464dd8ccd68dba137c6c8314a3bdb
format: sdf
definition:
CNQ
  Mrv0541 02231216592D          

 20 22  0  0  0  0            999 V2000
   -2.2909   -1.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -1.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   -1.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   -0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764    0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -1.5736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -1.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475    0.0764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764    0.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909    1.3139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620    1.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    0.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    1.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104    0.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104    0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959   -0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249    1.3139    0.0000 Cl  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  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03509

> <SMILES>
NC(=O)C1=CC=CC2=NC=C(N=C12)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10ClN3O/c16-10-6-4-9(5-7-10)13-8-18-12-3-1-2-11(15(17)20)14(12)19-13/h1-8H,(H2,17,20)

> <INCHI_KEY>
InChIKey=FLYGLPYJEQPCFY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.685411528559218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
283.051239664

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H10ClN3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-chlorophenyl)quinoxaline-5-carboxamide

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.7868390283333335

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MASS>
283.712

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.09662654596595

> <JCHEM_PKA_STRONGEST_BASIC>
0.22172554068994532

> <JCHEM_POLAR_SURFACE_AREA>
68.87

> <JCHEM_REFRACTIVITY>
76.0978

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-chlorophenyl)quinoxaline-5-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03509

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide

$$$$


definition_checksum: 14818d536102b8aacdede9fe25b68d86
format: sdf
definition:
  Mrv0541 02231216592D          

 27 29  0  0  1  0            999 V2000
   -1.8505    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955    3.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    4.2713    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    5.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    4.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    4.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8505    0.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -3.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826   -2.0460    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  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  6  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03510

> <SMILES>
O[C@H]1[C@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O11P2/c15-6-4(1-23-26(17,18)19)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)25-27(20,21)22/h2-4,6-7,10,15-16H,1H2,(H2,17,18,19)(H2,20,21,22)/t4-,6-,7+,10+/m0/s1

> <INCHI_KEY>
InChIKey=RXRZOKQPANIEDW-FCIPNVEPSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
33.7882380670184

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
428.013430334

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N4O11P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-3,4-dihydroxy-5-[6-(phosphonooxy)-9H-purin-9-yl]oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.62

> <JCHEM_LOGP>
-3.649749519994546

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MASS>
428.1859

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.5097628026922418

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6879545485061795

> <JCHEM_PKA_STRONGEST_BASIC>
2.1190125452069943

> <JCHEM_POLAR_SURFACE_AREA>
226.80999999999997

> <JCHEM_REFRACTIVITY>
82.22189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-3,4-dihydroxy-5-[6-(phosphonooxy)purin-9-yl]oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03510

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-O-Phosphoryl Inosine Monophosphate

$$$$


definition_checksum: a44546e8687111e378e1c927728a678a
format: sdf
definition:
  Mrv0541 02231216592D          

 13 13  0  0  0  0            999 V2000
   -0.4391    0.3808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4391   -0.4460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2778    0.7926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562    0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778   -0.8542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1493   -0.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880    0.3808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8664    0.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527    1.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880   -0.4460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2778   -1.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016    0.7891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982   -0.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  7 12  1  6  0  0  0
 10 13  1  6  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03511

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1

> <INCHI_KEY>
InChIKey=AEMOLEFTQBMNLQ-BKBMJHBISA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
16.26778435795166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
194.042652674

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-2.61226468

> <ALOGPS_LOGS>
0.18

> <JCHEM_MASS>
194.1394

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.309229286068723

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.207791058651709

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6863365702254773

> <JCHEM_POLAR_SURFACE_AREA>
127.45

> <JCHEM_REFRACTIVITY>
35.7908

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-D-galacturonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03511

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Galacturonic Acid

$$$$


