1133
  -OEChem-05201911293D

  9  8  0     0  0  0  0  0  0999 V2000
    2.1334    0.0756    0.2180 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827   -0.6429    0.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5332    1.2954   -0.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402   -0.8000   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577    0.0719   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596   -1.7150    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6902   -1.0549   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9982   -0.8993   -0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588   -0.0622    0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  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
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15429

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CS

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)

> <INCHI_KEY>
CWERGRDVMFNCDR-UHFFFAOYSA-N

> <FORMULA>
C2H4O2S

> <MOLECULAR_WEIGHT>
92.117

> <EXACT_MASS>
91.993200062

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
8.1727446372321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-sulfanylacetic acid

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
0.0032197070000000334

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.863753862598454

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.200115814573545

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
20.4729

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
1

$$$$