2149
  -OEChem-12102011063D

 17 16  0     1  0  0  0  0  0999 V2000
   -0.9167    1.8744   -0.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089   -1.0286   -0.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792    0.6507    1.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009   -1.6973    0.1844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293    0.5321   -0.5303 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3368    0.0399   -1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6777   -0.3114    0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997   -0.0599    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120    0.5627   -1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283    0.7265   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2171   -0.9458   -1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363    0.1427    0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651   -0.2844    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -1.7293   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013   -2.1821    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505    2.4118   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -1.0856    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15985

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YQGDEPYYFWUPGO-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$