123991
  -OEChem-10051720003D

 11 10  0     0  0  0  0  0  0999 V2000
   -1.2549   -1.2013    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    1.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674   -1.1748   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348    0.0336   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537    0.0576   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550    1.2226    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789   -1.2167    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235   -2.0285   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396    1.2794    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8194    2.1661    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359   -1.2057    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02688

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)

> <INCHI_KEY>
UQBOJOOOTLPNST-UHFFFAOYSA-N

> <FORMULA>
C3H5NO2

> <MOLECULAR_WEIGHT>
87.0773

> <EXACT_MASS>
87.032028409

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.533728637545202e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
7.719046717395206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminoprop-2-enoic acid

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-2.8066935674775437

> <ALOGPS_LOGS>
0.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8906899045480046

> <JCHEM_PKA_STRONGEST_BASIC>
8.644294611293402

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
20.9163

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$