5179950
  -OEChem-10051720173D

 11 10  0     0  0  0  0  0  0999 V2000
   -1.3460    0.4256   -0.5479 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    1.2241    0.1607 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9269   -0.9386   -0.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138   -0.4767    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079   -0.2138    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669   -0.0206    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737   -0.2041    1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402   -1.5558    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559   -1.2988   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7384    0.2360   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    0.0417    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <DATABASE_ID>
DB03517

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CSCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1

> <INCHI_KEY>
HGTBAIVLETUVCG-UHFFFAOYSA-M

> <FORMULA>
C3H5O2S

> <MOLECULAR_WEIGHT>
105.136

> <EXACT_MASS>
105.001025094

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9976907484973712

> <JCHEM_AVERAGE_POLARIZABILITY>
9.754159049968427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(methylsulfanyl)acetate

> <ALOGPS_LOGP>
-0.00

> <JCHEM_LOGP>
0.39022891700000006

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.36447528982951

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
35.961000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$