11427
  -OEChem-09142014523D

 19 18  0     1  0  0  0  0  0999 V2000
   -2.8991    0.0123    0.6081 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    1.7304   -0.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676   -1.4316    0.9247 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1004   -0.7432   -1.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    0.6673    0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886    0.8018    0.4150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2302    0.1437   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567   -0.5170   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7432   -0.6639   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765    1.6571    1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412    0.0040    1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464    1.1929    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2679    0.8190   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260   -0.8479   -0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310    1.8898   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -0.8139   -0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100   -1.6280   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714    0.0296   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437   -2.2788    0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  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
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15832

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CSCCC(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)

> <INCHI_KEY>
ONFOSYPQQXJWGS-UHFFFAOYSA-N

> <FORMULA>
C5H10O3S

> <MOLECULAR_WEIGHT>
150.19

> <EXACT_MASS>
150.035065356

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9989360070684264

> <JCHEM_AVERAGE_POLARIZABILITY>
15.070653432254637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-4-(methylsulfanyl)butanoic acid

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
0.17959886033333355

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.256669721890013

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.027423694793904

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8095547257712563

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
35.92850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

$$$$