Mrv1572004251602322D          

 24 23  0  0  1  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0960    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    2.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 16  1  0  0  0  0
 16 19  1  1  0  0  0
 20 15  1  4  0  0  0
 20 17  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  2  0  0  0  0
 23 18  1  0  0  0  0
 16 24  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM021090

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-14-17(21)20-15-12-11-13-16(19)18(22)23/h16H,2-15,19H2,1H3,(H,20,21)(H,22,23)/t16-/m0/s1

> <INCHI_KEY>
GYDYJUYZBRGMCC-INIZCTEOSA-N

> <FORMULA>
C18H36N2O3

> <MOLECULAR_WEIGHT>
328.497

> <EXACT_MASS>
328.272593027

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
40.7391285903624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-6-[(1-hydroxydodecylidene)amino]hexanoic acid

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.6628330216607654

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.725868515589936

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1156358047540746

> <JCHEM_PKA_STRONGEST_BASIC>
9.527547676654239

> <JCHEM_POLAR_SURFACE_AREA>
95.91000000000001

> <JCHEM_REFRACTIVITY>
93.81089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-6-[(1-hydroxydodecylidene)amino]hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Lauroyl lysine

$$$$