Mrv0541 02241215202D          

 13 12  0  0  0  0            999 V2000
    2.3573    0.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069    0.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752    0.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191    0.5281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191    1.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4874    1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    1.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752    1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069    1.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573    1.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191   -1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191   -0.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573   -0.9345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB000476

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)NCCCCC(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)

> <INCHI_KEY>
DTERQYGMUDWYAZ-UHFFFAOYSA-N

> <FORMULA>
C8H16N2O3

> <MOLECULAR_WEIGHT>
188.2242

> <EXACT_MASS>
188.116092388

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.14007644785874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-acetamidohexanoic acid

> <ALOGPS_LOGP>
-2.58

> <JCHEM_LOGP>
-3.153975026468822

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.009273158088657

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.43136046463385

> <JCHEM_PKA_STRONGEST_BASIC>
9.526531386971994

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
47.253299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetyllysine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000476

> <GENERIC_NAME>
N6-Acetyl-L-lysine

$$$$