Mrv0541 02231217142D          

  6  5  0  0  1  0            999 V2000
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03864

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB03864

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02897

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Monothioglycerol

$$$$