160603
  -OEChem-02132012433D

 21 20  0     1  0  0  0  0  0999 V2000
    2.7507    1.4641   -0.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119   -0.3878    0.5295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9801   -0.6383   -0.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162   -1.7783    0.0599 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113    0.4396    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -0.0616   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -0.3830   -0.3785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3927    0.8252    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161    0.1944   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7732    0.3259    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444    0.4703    1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    1.4805   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   -1.0829    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319   -0.1095   -1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440   -0.3790   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073    1.8508    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037    0.8471    1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -2.2256   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949   -1.8193    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6080    0.8941    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    1.8356   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02571

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m0/s1

> <INCHI_KEY>
GFXYTQPNNXGICT-YFKPBYRVSA-N

> <FORMULA>
C6H11NO3

> <MOLECULAR_WEIGHT>
145.1564

> <EXACT_MASS>
145.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0032362187618930616

> <JCHEM_AVERAGE_POLARIZABILITY>
14.583357065587663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-6-oxohexanoic acid

> <ALOGPS_LOGP>
-2.20

> <JCHEM_LOGP>
-2.9082624482951425

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.83084341629037

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.249931382841576

> <JCHEM_PKA_STRONGEST_BASIC>
9.486169525352768

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
34.963300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-3-phenyllactic acid

> <JCHEM_VEBER_RULE>
0

$$$$