Mrv1652306031608292D          

 27 26  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    2.1434    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
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    4.2868    0.0000 O   0  0  0  0  0  0  0  0  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  7  1  0  0  0  0
 12  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17  8  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 15  1  4  0  0  0
 22 19  2  0  0  0  0
 23 16  1  4  0  0  0
 23 21  2  0  0  0  0
 24 18  1  4  0  0  0
 24 20  2  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044692

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCN=C(O)CCC(N=C(O)C(CC)CCCC)C(O)=NCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C21H41N3O3/c1-5-9-12-17(8-4)20(26)24-18(21(27)23-16-11-7-3)13-14-19(25)22-15-10-6-2/h17-18H,5-16H2,1-4H3,(H,22,25)(H,23,27)(H,24,26)

> <INCHI_KEY>
OVUBDKNXJHOLMI-UHFFFAOYSA-N

> <FORMULA>
C21H41N3O3

> <MOLECULAR_WEIGHT>
383.577

> <EXACT_MASS>
383.314792192

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
46.826093055216816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N'-dibutyl-2-[(2-ethyl-1-hydroxyhexylidene)amino]pentanediimidic acid

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
2.357015691450868

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.606560756699725

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.1580078513356975

> <JCHEM_PKA_STRONGEST_BASIC>
12.465478235829384

> <JCHEM_POLAR_SURFACE_AREA>
97.77000000000001

> <JCHEM_REFRACTIVITY>
111.08699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N'-dibutyl-2-[(2-ethyl-1-hydroxyhexylidene)amino]pentanediimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
(2S)-N, N’-dibutyl-2-(2-ethylhexanamido)pentanediamide

> <CAS>
486455-65-6

$$$$