446094
  -OEChem-10051719503D

 18 17  0     1  0  0  0  0  0999 V2000
    2.1855    1.5381    0.8235 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369    0.9331    0.2663 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804   -1.4960    0.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988   -1.5486    0.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007   -0.5284   -0.5150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5432   -0.2893    0.2024 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6622    0.7272   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    0.6640   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5988   -0.9680   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    0.0805    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    1.4626   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850    0.4397   -1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    0.2441   -1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    1.6428   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243   -2.2842    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491   -1.3852    0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766    1.9961    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5239    1.4947    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  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>
DB02184

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@H](CS)[C@H](O)CS

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m1/s1

> <INCHI_KEY>
VHJLVAABSRFDPM-QWWZWVQMSA-N

> <FORMULA>
C4H10O2S2

> <MOLECULAR_WEIGHT>
154.251

> <EXACT_MASS>
154.012220944

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0036201707260583678

> <JCHEM_AVERAGE_POLARIZABILITY>
15.666634904368628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-1,4-disulfanylbutane-2,3-diol

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-0.27842509266666665

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.219099376080758

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.616219832236466

> <JCHEM_PKA_STRONGEST_BASIC>
-3.286796294958178

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
38.8438

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$