134856
  -OEChem-10051720243D

 14 13  0     0  0  0  0  0  0999 V2000
   -1.2418   -1.4907   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524    0.5906    0.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330   -0.6232   -0.0129 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457    0.3179   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6361   -0.3003    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716   -0.1375    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510    1.6432   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9541   -1.5987   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9296    0.2767   -0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -1.2242    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998    0.2576    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468    2.0739   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675    2.3564    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693   -1.8100    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03920

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$