71080
  -OEChem-10051719423D

 13 12  0     1  0  0  0  0  0999 V2000
    1.4540   -1.0463   -0.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    1.1182    0.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128    1.1501   -0.1734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093   -0.1115   -0.3951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3291   -1.2038    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    0.0933   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772   -0.3698   -1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997   -1.3089    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590   -2.1736    0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2071   -0.9930    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750    1.8923   -0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3418    1.4251    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015   -0.9395   -0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01786

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1

> <INCHI_KEY>
QNAYBMKLOCPYGJ-UWTATZPHSA-N

> <FORMULA>
C3H7NO2

> <MOLECULAR_WEIGHT>
89.0932

> <EXACT_MASS>
89.047678473

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00329409183940077

> <JCHEM_AVERAGE_POLARIZABILITY>
8.541111445673307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-aminopropanoic acid

> <ALOGPS_LOGP>
-3.05

> <JCHEM_LOGP>
-2.8407879097329416

> <ALOGPS_LOGS>
0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.474897471379417

> <JCHEM_PKA_STRONGEST_BASIC>
9.476905287351833

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
20.497300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$