5289247
  -OEChem-10051720413D

 25 27  0     0  0  0  0  0  0999 V2000
   -2.2138   -1.2217   -0.4113 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8819    1.9990    0.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684   -2.4119   -0.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4609   -0.1796    0.2233 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668   -0.5045    1.5821 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1508   -0.2163   -1.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389    0.8509   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860   -0.0194    0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687    0.3457    0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8843    0.1266   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325    1.2239    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7302    0.9949   -1.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2171    0.4264    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0469    0.6324   -1.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899    0.8757    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9543   -1.3810   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306   -0.8416    1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157   -0.6995   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848    0.2322    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509    2.2538    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064    1.3866   -2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    0.7506   -2.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4546   -0.0689    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   -1.2293    2.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9309   -0.9677   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  2  0  0  0  0
  5 17  1  0  0  0  0
  6 10  2  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 14 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04769

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SQWZFLMPDUSYGV-POHAHGRESA-N/SDF?record_type=3d

> <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

$$$$