5950
  -OEChem-11281915403D

 13 12  0     1  0  0  0  0  0999 V2000
    1.4573   -1.0438    0.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2492    1.1165   -0.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105    1.1507    0.1821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085   -0.1136    0.3937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3345   -1.2000   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470    0.0903    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7666   -0.3737    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -2.1695   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023   -1.3127   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -0.9797   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916    1.0420    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071    1.3875   -0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062   -0.9341    0.0447 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>
DB00160

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QNAYBMKLOCPYGJ-REOHCLBHSA-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-/m0/s1

> <INCHI_KEY>
QNAYBMKLOCPYGJ-REOHCLBHSA-N

> <FORMULA>
C3H7NO2

> <MOLECULAR_WEIGHT>
89.0932

> <EXACT_MASS>
89.047678473

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.487233835110633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.05

> <JCHEM_LOGP>
-2.8407879097329416

> <ALOGPS_LOGS>
0.70

> <JCHEM_MDDR_LIKE_RULE>
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>
20.4973

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dichlorobenzyl alcohol

> <JCHEM_VEBER_RULE>
0

$$$$