Mrv1909 12201923452D          

 14 15  0  0  0  0            999 V2000
   -0.9799   -0.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465   -0.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4025   -0.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871    0.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8206    0.7088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0644    0.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979    0.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531    0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694    0.9327    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5272   -0.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248   -0.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430   -0.3705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812    0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871    0.5546    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>
LHGOQMPIWSCKBA-FNORWQNLSA-N

> <FORMULA>
C9H7N3OS

> <MOLECULAR_WEIGHT>
205.236

> <EXACT_MASS>
205.030982551

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0012936550160039858

> <JCHEM_AVERAGE_POLARIZABILITY>
19.98746910309338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E)-2-imino-5-[(pyridin-2-yl)methylidene]-1,3-thiazolidin-4-one

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
0.8786091693333333

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
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>
(5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07529

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5E)-2-Amino-5-(2-pyridinylmethylene)-1,3-thiazol-4(5H)-one

$$$$