49866644
  -OEChem-10051720363D

 15 14  0     1  0  0  0  0  0999 V2000
    0.6143   -1.7378   -0.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395   -0.5060    0.7932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803   -0.6988   -0.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    1.7382   -0.5922 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2571    0.6251   -0.4384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8236    0.9916    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -0.5651    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0775    0.1528    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664    0.3999   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502    2.0297    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4524    0.8907    1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.5648   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774    1.5128   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482    0.3699    1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -2.5026   -0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04498

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m1/s1

> <INCHI_KEY>
HOSWPDPVFBCLSY-GSVOUGTGSA-N

> <FORMULA>
C4H7NO3

> <MOLECULAR_WEIGHT>
117.1033

> <EXACT_MASS>
117.042593095

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.010251142979414984

> <JCHEM_AVERAGE_POLARIZABILITY>
10.509102480842383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-4-oxobutanoic acid

> <ALOGPS_LOGP>
-2.73

> <JCHEM_LOGP>
-3.6413990293074563

> <ALOGPS_LOGS>
0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.217439408131533

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.950886233406892

> <JCHEM_PKA_STRONGEST_BASIC>
8.984374398760513

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
25.607300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$