Mrv0541 02231215392D          

  7  6  0  0  1  0            999 V2000
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    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
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01684

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O3S/c4-1-3(5)2-7-6/h3-6H,1-2H2/t3-/m1/s1

> <INCHI_KEY>
DLQCXFUWHQZWJQ-GSVOUGTGSA-N

> <FORMULA>
C3H8O3S

> <MOLECULAR_WEIGHT>
124.159

> <EXACT_MASS>
124.019414812

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.6117823987500195e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
11.89309764209306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.77

> <JCHEM_LOGP>
-1.1234360286666667

> <ALOGPS_LOGS>
0.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.620297639291444

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.627119671845685

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9494059777951644

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
28.4756

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.07e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01684

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02896

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Hydroxy-1-Thio-Glycerol

$$$$