Mrv1909 05201915292D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15429

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB15429

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Thioglycolic acid

$$$$