5726921
  -OEChem-10051721093D

 37 39  0     0  0  0  0  0  0999 V2000
    0.0837    1.1990   -1.2858 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808    1.6243   -2.7998 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364    0.9967    2.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802   -1.6378    0.4639 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2115   -1.7917   -0.8666 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3495   -2.8357   -0.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897    1.2983   -0.0750 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0258   -1.7853   -0.4597 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.6243    1.4143    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3132    0.0814    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859    1.0962    0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0877    1.0156    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669    1.3846   -1.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597    0.7369    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703    0.8258    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8211   -0.3827   -1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4366   -0.6755    1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112   -0.4891    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913    1.9095    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277   -0.5445   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615   -1.6209   -1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0769   -1.9138    1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078    1.8540    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    0.6270   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5893   -2.3865    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0901    2.1169   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678    1.8546    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7194    2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7895    0.2082   -1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451   -0.3185    2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    2.8724    0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8721   -1.9836   -2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1778   -2.5093    2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1901    2.7665    0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2045    0.6258   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0908   -3.3491   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002   -1.4597    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 11  2  0  0  0  0
  4 18  1  0  0  0  0
  4 37  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 21  1  0  0  0  0
 16 29  1  0  0  0  0
 17 22  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  2  0  0  0  0
 19 31  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 21 32  1  0  0  0  0
 22 25  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <DATABASE_ID>
DB07838

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=C(\C=C2/SC(=S)N(CC3=CC=CC=C3)C2=O)C=CC=C1[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H12N2O4S2/c20-15-12(7-4-8-13(15)19(22)23)9-14-16(21)18(17(24)25-14)10-11-5-2-1-3-6-11/h1-9,20H,10H2/b14-9-

> <INCHI_KEY>
ZTWBCEZQPRYIGY-ZROIWOOFSA-N

> <FORMULA>
C17H12N2O4S2

> <MOLECULAR_WEIGHT>
372.418

> <EXACT_MASS>
372.023848262

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7657744806925182

> <JCHEM_AVERAGE_POLARIZABILITY>
36.925969980242485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-3-benzyl-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
4.32439661

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.485533321064656

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2251502502705005

> <JCHEM_POLAR_SURFACE_AREA>
83.67999999999999

> <JCHEM_REFRACTIVITY>
102.02260000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$