473
  -OEChem-02132010463D

 17 16  0     0  0  0  0  0  0999 V2000
   -3.1010   -0.8537   -0.0263 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819    1.5926    0.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995    0.5917   -0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188   -1.5263    0.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432   -0.5188   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6578    0.2542    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807    0.3707    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3951    0.4065    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2162   -0.3170   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885   -1.1417   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -1.1689    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047    0.9212   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7110    0.8752    0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3181    1.0594   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3208    1.0027    0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3734   -0.0811   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887    0.1777   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  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 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02238

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)

> <INCHI_KEY>
SXFSQZDSUWACKX-UHFFFAOYSA-N

> <FORMULA>
C5H8O3S

> <MOLECULAR_WEIGHT>
148.18

> <EXACT_MASS>
148.019414812

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0004966175997862767

> <JCHEM_AVERAGE_POLARIZABILITY>
14.212411248449321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(methylsulfanyl)-2-oxobutanoic acid

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
1.1240172496666667

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3037924292170966

> <JCHEM_PKA_STRONGEST_BASIC>
-9.673901775734686

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
35.0709

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-oxo-4-thiomethylbutyric acid

> <JCHEM_VEBER_RULE>
0

$$$$