Mrv1909 02252023022D          

  7  6  0  0  0  0            999 V2000
    0.7189    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7189    1.0343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326   -0.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   -1.0343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  5  1  2  0  0  0  0
  3  2  2  0  0  0  0
  7  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03720

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB03720

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01127

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
alpha,beta-Dehydroaminobutyric acid

> <SYNONYMS>
(2Z)-2-aminobut-2-enoic acid; (Z)-2-aminobutenoic acid; (Z)-dehydrobutyrine; (Z)2,3-didehydrobutyrine; 2-Ammoniobut-2-enoate; Anhydrothreonine

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