Mrv1718009241813152D          

  6  5  0  0  0  0            999 V2000
   -0.3573    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3573   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02202

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](O)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m0/s1

> <INCHI_KEY>
PUPZLCDOIYMWBV-BYPYZUCNSA-N

> <FORMULA>
C4H10O2

> <MOLECULAR_WEIGHT>
90.121

> <EXACT_MASS>
90.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
9.967830311099732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-butane-1,3-diol

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-0.7321443170000002

> <ALOGPS_LOGS>
0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.16810027525158

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.413883421143819

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4089176560901633

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
23.837799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.42e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-butane-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02202

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00772

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-butane-1,3-diol

> <SYNONYMS>
(S)-(+)-Butane-1,3-diol

$$$$