439196
  -OEChem-10051720353D

 18 17  0     1  0  0  0  0  0999 V2000
    2.0989    1.6002   -0.8168 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0235    0.9305   -0.2524 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891   -1.4997   -0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874   -1.5582   -0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150   -0.5387    0.5086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5328   -0.2988   -0.2010 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6777    0.7154    0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370    0.6491    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156   -0.9905    1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677    0.0760   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6282    0.4318    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842    1.4192    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686    1.6260    0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670    0.2261    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951   -1.6747    0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576   -1.9131    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7269    0.5771   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265   -0.3486   -0.2517 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>
DB04447

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VHJLVAABSRFDPM-IMJSIDKUSA-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-/m0/s1

> <INCHI_KEY>
VHJLVAABSRFDPM-IMJSIDKUSA-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>
15.681480052396674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$