6119
  -OEChem-02142017133D

 16 15  0     0  0  0  0  0  0999 V2000
    1.4749    1.1817   -0.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -1.0797   -0.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991   -1.4059   -0.0510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173   -0.0225    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320    0.7316   -1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1128    0.6483    1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083   -0.0536    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2265    0.7077   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255    1.7837   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371    0.2975   -2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182    0.1460    2.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942    1.6958    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2072    0.6326    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491   -1.9302    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422   -1.8701   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545    1.1341   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02952

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)

> <INCHI_KEY>
FUOOLUPWFVMBKG-UHFFFAOYSA-N

> <FORMULA>
C4H9NO2

> <MOLECULAR_WEIGHT>
103.1198

> <EXACT_MASS>
103.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.001865020219759872

> <JCHEM_AVERAGE_POLARIZABILITY>
10.328292451659166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-2-methylpropanoic acid

> <ALOGPS_LOGP>
-2.45

> <JCHEM_LOGP>
-2.4082153213259456

> <ALOGPS_LOGS>
0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.577008004271203

> <JCHEM_PKA_STRONGEST_BASIC>
9.71978792993218

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
25.210600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$