GN8
  Mrv0541 02241213412D          

 25 27  0  0  0  0            999 V2000
    0.6159    0.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159    0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515   -0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361   -0.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492   -0.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777   -1.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931   -1.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8908   -1.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193   -2.8051    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3324   -3.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347   -3.0601    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6754   -1.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470   -0.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339   -0.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034   -1.1267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284   -1.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5133   -1.7941    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834   -0.3421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -0.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811   -0.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -1.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657   -0.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788   -0.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073   -1.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226   -1.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8 12  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  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
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 20 21  1  0  0  0  0
 21 25  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
M  CHG  2   9   1  11  -1
M  END
> <DATABASE_ID>
DB07838

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07838

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(Z)-3-BENZYL-5-(2-HYDROXY-3-NITROBENZYLIDENE)-2-THIOXOTHIAZOLIDIN-4-ONE

$$$$