Mrv1909 02132017432D          

 11 10  0  0  0  0            999 V2000
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0717   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  5  1  0  0  0  0
  1  2  1  0  0  0  0
  5  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  1  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02571

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB02571

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01240

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Allysine

> <SYNONYMS>
2-Amino-5-formylvaleric acid; 2-Amino-6-oxo-hexanoic acid; 2-Aminoadipate semialdehyde; 6-Oxo-L-norleucine; L-Allysine

$$$$