Mrv0541 02231217162D          

  7  6  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03920

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO2/c1-3(5-2)4(6)7/h5H,1H2,2H3,(H,6,7)

> <INCHI_KEY>
FLEYLGCAQDCGHN-UHFFFAOYSA-N

> <FORMULA>
C4H7NO2

> <MOLECULAR_WEIGHT>
101.1039

> <EXACT_MASS>
101.047678473

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00034640821088116613

> <JCHEM_AVERAGE_POLARIZABILITY>
9.690491389164238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(methylamino)prop-2-enoic acid

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
-0.19031090600000009

> <ALOGPS_LOGS>
-0.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.867372181302371

> <JCHEM_PKA_STRONGEST_BASIC>
2.5010011817456697

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
25.690900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03920

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01110

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Methyl-Alpha-Beta-Dehydroalanine

$$$$