15906
  -OEChem-10051719563D

 18 17  0     0  0  0  0  0  0999 V2000
    0.4549   -0.4508   -0.9205 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583   -0.4330    0.9199 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282   -0.8052    0.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290   -0.8060   -0.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466    0.8100   -0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422    0.8192    0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6971    0.4359    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6974    0.4300   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974    0.8683   -1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    1.7859   -0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911    0.8935    1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831    1.7929    0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123    0.3781    1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4813    1.1976    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2271    0.3614   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857    1.1861   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9455   -0.9865    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295   -1.4771   -0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  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
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02486

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCSSCCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O2S2/c5-1-3-7-8-4-2-6/h5-6H,1-4H2

> <INCHI_KEY>
KYNFOMQIXZUKRK-UHFFFAOYSA-N

> <FORMULA>
C4H10O2S2

> <MOLECULAR_WEIGHT>
154.251

> <EXACT_MASS>
154.012220944

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.477742281070516e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
15.961347380053505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-hydroxyethyl)disulfanyl]ethan-1-ol

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
-0.5389997593333334

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.741314463593527

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.137789129217166

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6068605147769848

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
39.897

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$