12714644
  -OEChem-12152013133D

 15 14  0     0  0  0  0  0  0999 V2000
   -1.5142   -0.0949    0.0031 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088   -0.7978   -1.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749   -0.7565    1.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    0.3695    0.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388    0.5276    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807   -0.5794   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5061    1.3798   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510   -0.0484   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455    1.1267    0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2510    1.1934   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361   -1.1915   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0464   -1.2509    0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006    1.9728    0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2593    1.9402   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566    1.0827   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  3  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16130

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CS(=O)(=O)CCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO2S/c1-8(6,7)4-2-3-5/h2,4H2,1H3

> <INCHI_KEY>
LQFRYKBDZNPJSW-UHFFFAOYSA-N

> <FORMULA>
C4H7NO2S

> <MOLECULAR_WEIGHT>
133.17

> <EXACT_MASS>
133.019749643

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.418311112858081

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methanesulfonylpropanenitrile

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-1.375837614333333

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
57.93

> <JCHEM_REFRACTIVITY>
30.213299999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$