Mrv0541 02231216522D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   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  0  0  0  0
M  END
> <DATABASE_ID>
DB03345

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCS

> <INCHI_IDENTIFIER>
InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2

> <INCHI_KEY>
DGVVWUTYPXICAM-UHFFFAOYSA-N

> <FORMULA>
C2H6OS

> <MOLECULAR_WEIGHT>
78.133

> <EXACT_MASS>
78.013935504

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0010709090617064142

> <JCHEM_AVERAGE_POLARIZABILITY>
8.193986780152143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-sulfanylethan-1-ol

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-0.11321714466666666

> <ALOGPS_LOGS>
-0.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.2457525717659

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.969782182709897

> <JCHEM_PKA_STRONGEST_BASIC>
-2.546776533865539

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
20.7362

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03345

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02882; DB03131

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mercaptoethanol

> <SYNONYMS>
2-mercaptoethanol; beta-mercaptoethanol; Thiomonoglycol

$$$$