14520
  -OEChem-01272015503D

 19 19  0     1  0  0  0  0  0999 V2000
   -2.9238    0.2149   -0.1326 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430    2.1148    0.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344   -0.8776    0.9927 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329    0.2870   -0.3547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2829   -0.1686    0.2550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8656   -1.3844   -0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212   -1.4948   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286    0.9154    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1985   -0.1067    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993    0.4999   -0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134   -0.3851    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124   -2.2954   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -1.2703   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8905   -2.1501   -0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133   -1.8562    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    0.9113   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562    0.3803   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449   -0.0051   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168    1.5673   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13442

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$