Mrv1909 02282018372D          

  6  5  0  0  0  0            999 V2000
    0.7145    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04094

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3

> <INCHI_KEY>
LVSQXDHWDCMMRJ-UHFFFAOYSA-N

> <FORMULA>
C4H8O2

> <MOLECULAR_WEIGHT>
88.1051

> <EXACT_MASS>
88.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1533773791805667e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
9.205995149878689

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxybutan-2-one

> <ALOGPS_LOGP>
-0.85

> <JCHEM_LOGP>
-0.4739555013333336

> <ALOGPS_LOGS>
0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.600679414332234

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.819326059924983

> <JCHEM_PKA_STRONGEST_BASIC>
-2.440350303228783

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
22.5964

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.32e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4'-phosphopantetheine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04094

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00777

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-hydroxybutan-2-one

> <SYNONYMS>
3-Oxo-1-butanol; 3-Oxobutanol; 4-Hydroxy-2-butanone; Methylolacetone; Monomethylolacetone

$$$$