445528
  -OEChem-10051720003D

 16 16  0     1  0  0  0  0  0999 V2000
   -1.8245   -0.9943    0.1248 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011    1.0362   -0.1246 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759   -1.5416   -0.9910 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122    1.5162    0.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529   -0.7550    0.1939 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9702    0.7326   -0.1941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2569   -1.2228    1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287    1.2287   -1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8463   -0.9589    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679    0.9156   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656   -2.2966    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062   -0.7146    1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125    2.3001   -1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898    0.7221   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2324   -1.4884   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679    1.4829    1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02693

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(O)CSSC[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m1/s1

> <INCHI_KEY>
YPGMOWHXEQDBBV-QWWZWVQMSA-N

> <FORMULA>
C4H8O2S2

> <MOLECULAR_WEIGHT>
152.235

> <EXACT_MASS>
151.99657088

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.459346590050802e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
14.127076987076501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,5S)-1,2-dithiane-4,5-diol

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-0.5909905626666665

> <ALOGPS_LOGS>
-0.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.903570118541026

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.476841094082925

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3333591853447033

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
37.2684

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$