C53
  Mrv0541 02241213292D          

 14 15  0  0  0  0            999 V2000
   -0.9534    0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678    0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678    1.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9534    2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2389    1.6733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2389    0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756    0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756   -0.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430   -0.8741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1919   -0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765   -0.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631   -1.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8881   -1.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730   -2.3262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07529

> <DATABASE_NAME>
drugbank

> <SMILES>
N=C1NC(=O)\C(S1)=C/C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7N3OS/c10-9-12-8(13)7(14-9)5-6-3-1-2-4-11-6/h1-5H,(H2,10,12,13)/b7-5+

> <INCHI_KEY>
InChIKey=LHGOQMPIWSCKBA-FNORWQNLSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.987469103092735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
205.030982551

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H7N3OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E)-2-imino-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
0.8786091693333333

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MASS>
205.236

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.851347337128614

> <JCHEM_PKA_STRONGEST_BASIC>
4.157343661965636

> <JCHEM_POLAR_SURFACE_AREA>
65.84

> <JCHEM_REFRACTIVITY>
66.089

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E)-2-imino-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07529

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-IMINO-5-(1-PYRIDIN-2-YL-METH-(E)-YLIDENE)-1,3-THIAZOLIDIN-4-ONE

$$$$