439352
  -OEChem-10051719403D

 18 17  0     1  0  0  0  0  0999 V2000
   -2.5467   -0.8322   -1.1047 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219   -0.2242   -0.6293 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353    1.7559   -0.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077   -1.4037    0.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.5281    0.5600 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5108   -0.2041   -0.0236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0245   -0.2742    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804    0.6543    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4990    0.7823    1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290   -0.4690   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8393    0.3393    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315   -1.1592    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156    0.8896    1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594    1.5925   -0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669    2.2181    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -1.8523    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419    0.3876   -1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7516   -0.3389   -1.8800 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>
DB01692

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
VHJLVAABSRFDPM-ZXZARUISSA-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>
15.514661761571666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,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

$$$$