39800
  -OEChem-09252017403D

 12 12  0     0  0  0  0  0  0999 V2000
    0.8756   -1.5470   -0.0003 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419    1.6623   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397   -0.6054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149    0.7615   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646   -1.1818    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449    1.0252    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407   -0.1149    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863   -1.7999   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295   -0.4004    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9859   -1.8001    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592    2.0210    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9214   -0.1576    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15884

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1SC=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3

> <INCHI_KEY>
BEGLCMHJXHIJLR-UHFFFAOYSA-N

> <FORMULA>
C4H5NOS

> <MOLECULAR_WEIGHT>
115.15

> <EXACT_MASS>
115.009184959

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.872407460885563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-2,3-dihydro-1,2-thiazol-3-one

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
0.23101587433333332

> <ALOGPS_LOGS>
0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.985529934108183

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
30.510299999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylisothiazolinone

> <JCHEM_VEBER_RULE>
1

$$$$