33344
  -OEChem-07031818133D

 12 12  0     0  0  0  0  0  0999 V2000
   -3.1004    0.0418   -0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850    1.4995    0.0009 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618    0.6121   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7887   -0.7631    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367    1.2926   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603   -1.0845   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915    0.0328    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539    0.5660   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    1.9162    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139    1.9166   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282   -2.0988   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14197

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1SC(Cl)=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3

> <INCHI_KEY>
DHNRXBZYEKSXIM-UHFFFAOYSA-N

> <FORMULA>
C4H4ClNOS

> <MOLECULAR_WEIGHT>
149.59

> <EXACT_MASS>
148.9702126

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
13.123534900892661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
1.3513124026666667

> <ALOGPS_LOGS>
-0.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.901566460725285

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
44.51930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylchloroisothiazolinone

> <JCHEM_VEBER_RULE>
1

$$$$