6449989
  -OEChem-02252018023D

 14 13  0     0  0  0  0  0  0999 V2000
    2.0538   -0.7178   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    1.4613   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790   -1.6487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532   -0.2899    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517    0.6124    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172    0.3086   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299    0.2741    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0256    1.6770    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400   -0.7611   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841    0.7498   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845    0.7490    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4514   -2.2280   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2919   -2.0835   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696   -0.3661   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03720

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C\C=C(/N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-

> <INCHI_KEY>
PAWSVPVNIXFKOS-IHWYPQMZSA-N

> <FORMULA>
C4H7NO2

> <MOLECULAR_WEIGHT>
101.1039

> <EXACT_MASS>
101.047678473

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0881572514498394e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
9.752632852869011

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-2-aminobut-2-enoic acid

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
-2.34485259122905

> <ALOGPS_LOGS>
0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.190390200749736

> <JCHEM_PKA_STRONGEST_BASIC>
8.463591067937763

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
26.5898

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mesoxalic acid

> <JCHEM_VEBER_RULE>
0

$$$$