17753810
  -OEChem-10051720113D

 14 13  0     1  0  0  0  0  0999 V2000
   -1.3898   -0.1510    1.2301 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6852   -0.8253   -0.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2253    1.9124   -0.2209 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2421    0.4269   -0.3931 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3277   -0.2202    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737   -0.2471    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535   -0.8957   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4162    0.2735   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170    2.3433   -0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172    2.3353   -0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587    2.1789    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935   -0.1113    1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148   -1.3297    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523   -1.0278   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <DATABASE_ID>
DB03214

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](C=C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7)/t3-/m0/s1

> <INCHI_KEY>
RQVLGLPAZTUBKX-VKHMYHEASA-N

> <FORMULA>
C4H7NO2

> <MOLECULAR_WEIGHT>
101.1039

> <EXACT_MASS>
101.047678473

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01095969212266501

> <JCHEM_AVERAGE_POLARIZABILITY>
9.648578916563805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-aminobut-3-enoic acid

> <ALOGPS_LOGP>
-2.74

> <JCHEM_LOGP>
-2.465184833932763

> <ALOGPS_LOGS>
0.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.422371811189335

> <JCHEM_PKA_STRONGEST_BASIC>
8.952891990658918

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
24.9114

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$