Mrv1652304032018462D
19 18 0 0 0 0 999 V2000
3.7125 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 -8.5737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 -5.0013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 -3.5724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -4.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 -2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 1 1 0 0 0 0
6 2 1 0 0 0 0
7 3 1 0 0 0 0
8 4 1 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 7 1 0 0 0 0
14 8 1 0 0 0 0
15 9 1 0 0 0 0
16 10 1 4 0 0 0
16 11 2 0 0 0 0
17 11 1 0 0 0 0
18 12 2 0 0 0 0
19 12 1 0 0 0 0
M END
> <DATABASE_ID>
FDB098215
> <DATABASE_NAME>
foodb
> <SMILES>
NCCCCC(N)C(O)=NC(CCCCN)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C12H26N4O3/c13-7-3-1-5-9(15)11(17)16-10(12(18)19)6-2-4-8-14/h9-10H,1-8,13-15H2,(H,16,17)(H,18,19)
> <INCHI_KEY>
NVGBPTNZLWRQSY-UHFFFAOYSA-N
> <FORMULA>
C12H26N4O3
> <MOLECULAR_WEIGHT>
274.3598
> <EXACT_MASS>
274.200490718
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
45
> <JCHEM_AVERAGE_POLARIZABILITY>
30.770468008756502
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-amino-2-[(2,6-diamino-1-hydroxyhexylidene)amino]hexanoic acid
> <ALOGPS_LOGP>
-2.41
> <JCHEM_LOGP>
-5.452351701590692
> <ALOGPS_LOGS>
-2.13
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
4.31470628171633
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5756995374611575
> <JCHEM_PKA_STRONGEST_BASIC>
10.558734953047713
> <JCHEM_POLAR_SURFACE_AREA>
147.95
> <JCHEM_REFRACTIVITY>
72.9408
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.03e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-[(2,6-diamino-1-hydroxyhexylidene)amino]hexanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB098215
> <GENERIC_NAME>
Lysyl-Lysine
$$$$