447638
  -OEChem-10051720233D

 14 13  0     1  0  0  0  0  0999 V2000
    2.2571    0.6256   -0.6447 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2008   -1.4188   -0.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3067    0.3874   -0.1720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282   -0.3683    0.4918 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3410   -0.0458    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624    0.8199    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820   -0.7734    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8629   -0.9574    1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    0.6784    1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530    1.6266    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146    1.2035   -0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2129   -1.0944   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353    0.7576   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160    1.1623   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  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>
DB03864

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2/t3-/m1/s1

> <INCHI_KEY>
PJUIMOJAAPLTRJ-GSVOUGTGSA-N

> <FORMULA>
C3H8O2S

> <MOLECULAR_WEIGHT>
108.159

> <EXACT_MASS>
108.02450019

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0012002162271075145

> <JCHEM_AVERAGE_POLARIZABILITY>
10.977376530914555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-sulfanylpropane-1,2-diol

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-0.7435520866666667

> <ALOGPS_LOGS>
-0.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.443990512048071

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.920232378085888

> <JCHEM_PKA_STRONGEST_BASIC>
-2.947408625387781

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
26.698700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$