Mrv1909 01272020502D          

 10 10  0  0  0  0            999 V2000
    0.4220   -0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112   -0.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -0.4209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949    0.3855    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633   -1.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318    1.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729   -0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949   -0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729    0.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13442

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NC1CCSC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO2S/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)

> <INCHI_KEY>
NRFJZTXWLKPZAV-UHFFFAOYSA-N

> <FORMULA>
C6H9NO2S

> <MOLECULAR_WEIGHT>
159.2

> <EXACT_MASS>
159.035399708

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.964645402313401e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
15.587623563297598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-oxothiolan-3-yl)acetamide

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-0.4314922720000004

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.527767413071555

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7531354848530376

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
39.20290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prinomastat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13442

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Citiolone

> <SYNONYMS>
Citiolona; Citiolone; Citiolonum

> <INTERNATIONAL_BRANDS>
Citiolase

$$$$