Mrv1652310201623052D          

 24 27  0  0  0  0            999 V2000
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    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0164    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    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
    0.7145    2.0625    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
    2.1434    2.0625    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  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  4  5  2  0  0  0  0
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  3 18  1  0  0  0  0
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 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11962

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1NC(=O)\C(S1)=C\C1=CC=C2N=CC=C(C3=CC=NC=C3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H11N3O2S/c22-17-16(24-18(23)21-17)10-11-1-2-15-14(9-11)13(5-8-20-15)12-3-6-19-7-4-12/h1-10H,(H,21,22,23)/b16-10-

> <INCHI_KEY>
QDITZBLZQQZVEE-YBEGLDIGSA-N

> <FORMULA>
C18H11N3O2S

> <MOLECULAR_WEIGHT>
333.37

> <EXACT_MASS>
333.05719778

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
33.268694855668485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-5-{[4-(pyridin-4-yl)quinolin-6-yl]methylidene}-1,3-thiazolidine-2,4-dione

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.4371665653333334

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.903142756550284

> <JCHEM_PKA_STRONGEST_BASIC>
4.967404455497792

> <JCHEM_POLAR_SURFACE_AREA>
71.95

> <JCHEM_REFRACTIVITY>
93.12159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-5-{[4-(pyridin-4-yl)quinolin-6-yl]methylidene}-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11962

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GSK-1059615

$$$$