Mrv0541 02241201502D          

 19 18  0  0  0  0            999 V2000
   15.9774   -7.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3899   -7.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1524   -7.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3899   -8.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7399   -8.4760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2649   -5.6181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6774   -6.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7399   -7.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5024   -6.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9149   -7.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4399   -5.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0274   -4.9036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0274   -6.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4399   -7.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4399   -9.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0274   -9.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0274   -7.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4399   -8.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0274  -10.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  8  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
  6 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 17 14  1  0  0  0  0
 16 15  1  0  0  0  0
 19 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011684

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC(=O)NCCCCC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H28N2O3/c1-2-3-4-5-6-10-13(17)16-11-8-7-9-12(15)14(18)19/h12H,2-11,15H2,1H3,(H,16,17)(H,18,19)

> <INCHI_KEY>
DUZODDYGMSCYMJ-UHFFFAOYSA-N

> <FORMULA>
C14H28N2O3

> <MOLECULAR_WEIGHT>
272.3837

> <EXACT_MASS>
272.209992772

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.489651140737735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-0.2307712774945125

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.237058205224187

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2447224159208696

> <JCHEM_PKA_STRONGEST_BASIC>
9.526530469286802

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
74.8852

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-octanamidohexanoic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0011684

> <GENERIC_NAME>
N(6)-(Octanoyl)lysine

$$$$