3080
  -OEChem-10051721273D

 14 13  0     1  0  0  0  0  0999 V2000
    0.0764   -1.7134    0.2234 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7538    0.0602   -0.2710 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762    0.0941   -0.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526    0.0614   -0.2482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1838    0.7690    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323    0.7287    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464    0.0951   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1723    1.8249    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865    0.7378    1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101    0.6924    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598    1.7814   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937   -1.5225    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598    0.9056    0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459   -0.8418   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06782

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCC(S)CS

> <INCHI_IDENTIFIER>
InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2

> <INCHI_KEY>
WQABCVAJNWAXTE-UHFFFAOYSA-N

> <FORMULA>
C3H8OS2

> <MOLECULAR_WEIGHT>
124.225

> <EXACT_MASS>
124.001656258

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003216431588849519

> <JCHEM_AVERAGE_POLARIZABILITY>
12.882351050960338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-disulfanylpropan-1-ol

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.2117348820000001

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.406150928608998

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.578213305111195

> <JCHEM_PKA_STRONGEST_BASIC>
-2.755439743023877

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
32.9087

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$