QYT
  Mrv0541 02231217542D          

 18 20  0  0  0  0            999 V2000
   -0.0878    1.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023    1.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023    0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842   -1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1043   -2.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266    0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266    1.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556    1.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411   -0.0883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878   -0.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168   -0.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168   -0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493   -1.3982    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293   -2.1828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9688   -1.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193   -2.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411    1.5617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556    0.3242    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
  2  3  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 18  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04769

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1NC(=O)\C(S1)=C\C1=CC2=C(C=C1)N=CC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C12H7N3O2S/c16-11-10(18-12(17)15-11)6-7-1-2-8-9(5-7)14-4-3-13-8/h1-6H,(H,15,16,17)/b10-6-

> <INCHI_KEY>
SQWZFLMPDUSYGV-POHAHGRESA-N

> <FORMULA>
C12H7N3O2S

> <MOLECULAR_WEIGHT>
257.268

> <EXACT_MASS>
257.025897173

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8624755981485175

> <JCHEM_AVERAGE_POLARIZABILITY>
24.84959626862303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
1.175791529

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.202628944596157

> <JCHEM_PKA_STRONGEST_BASIC>
1.6302808666999684

> <JCHEM_POLAR_SURFACE_AREA>
71.95

> <JCHEM_REFRACTIVITY>
67.6134

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04769

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-QUINOXALIN-6-YLMETHYLENE-THIAZOLIDINE-2,4-DIONE

$$$$