Mrv1652311141918292D          

 13 12  0  0  1  0            999 V2000
   -2.5047    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047    1.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902   -0.1900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7902   -1.0149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192   -0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -1.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821    0.2225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  6  1  0  0  0  0
 13  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  9  1  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB006140

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1

> <INCHI_KEY>
DTERQYGMUDWYAZ-ZETCQYMHSA-N

> <FORMULA>
C8H16N2O3

> <MOLECULAR_WEIGHT>
188.2242

> <EXACT_MASS>
188.116092388

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.288899867682026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.58

> <JCHEM_LOGP>
-3.153974962346684

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.009273158088497

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.431122734632985

> <JCHEM_PKA_STRONGEST_BASIC>
9.526531386952614

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
47.2533

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N6-acetyllysine

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24023

> <GENERIC_NAME>
N6-Acetyl-L-lysine

$$$$