Mrv1909 12102016062D          

  8  7  0  0  0  0            999 V2000
   -1.7849   -0.2066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  1  0  0  0  0
  1  2  1  0  0  0  0
  3  7  1  0  0  0  0
  3  4  1  0  0  0  0
  5  8  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15985

> <DATABASE_NAME>
drugbank

> <SMILES>
NCC(O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)

> <INCHI_KEY>
YQGDEPYYFWUPGO-UHFFFAOYSA-N

> <FORMULA>
C4H9NO3

> <MOLECULAR_WEIGHT>
119.12

> <EXACT_MASS>
119.058243154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000649778477047

> <JCHEM_AVERAGE_POLARIZABILITY>
11.352851036776274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-3-hydroxybutanoic acid

> <ALOGPS_LOGP>
-3.42

> <JCHEM_LOGP>
-3.8045974809340533

> <ALOGPS_LOGS>
0.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.931142104018983

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.099823572294161

> <JCHEM_PKA_STRONGEST_BASIC>
9.601306975772337

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
26.6653

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
menglytate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15985

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Gamma-amino-beta-hydroxybutyric acid

> <SYNONYMS>
4-Amino-3-hydroxybutyric acid; Buxamine; Gamma-amino-beta-hydroxybutyric acid

$$$$