Mrv1652306031606322D          

 46 45  0  0  0  0            999 V2000
   24.7637  -19.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1749   -9.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3499  -11.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8881   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7637  -18.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0493  -18.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0493  -17.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3348  -16.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3348  -15.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6203  -15.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6203  -14.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9059  -14.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190   -7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190   -6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9059  -13.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046   -6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1914  -13.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335   -8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480  -10.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4769  -10.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1914  -12.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624  -10.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480   -9.3474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901   -5.2224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9059  -11.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4769  -11.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 37 29  1  0  0  0  0
 38 30  1  0  0  0  0
 39  3  1  0  0  0  0
 39  4  1  0  0  0  0
 39 33  1  0  0  0  0
 39 35  1  0  0  0  0
 40  5  1  0  0  0  0
 40  6  1  0  0  0  0
 40 34  1  0  0  0  0
 40 36  1  0  0  0  0
 41 31  1  4  0  0  0
 41 33  2  0  0  0  0
 42 32  1  4  0  0  0
 42 34  2  0  0  0  0
 43 37  2  0  0  0  0
 44 38  2  0  0  0  0
 45 35  1  0  0  0  0
 45 37  1  0  0  0  0
 46 36  1  0  0  0  0
 46 38  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043030

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCC(=O)OCC(C)(C)C=NCCCCCCN=CC(C)(C)COC(=O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H76N2O4/c1-7-9-11-13-15-17-19-21-25-29-37(43)45-35-39(3,4)33-41-31-27-23-24-28-32-42-34-40(5,6)36-46-38(44)30-26-22-20-18-16-14-12-10-8-2/h33-34H,7-32,35-36H2,1-6H3

> <INCHI_KEY>
VSXDJUKBLDLTTB-UHFFFAOYSA-N

> <FORMULA>
C40H76N2O4

> <MOLECULAR_WEIGHT>
649.058

> <EXACT_MASS>
648.580508935

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
85.67111179182753

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(6-{[3-(dodecanoyloxy)-2,2-dimethylpropylidene]amino}hexyl)imino]-2,2-dimethylpropyl dodecanoate

> <ALOGPS_LOGP>
9.61

> <JCHEM_LOGP>
12.326775047333335

> <ALOGPS_LOGS>
-8.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
7.855740536010117

> <JCHEM_POLAR_SURFACE_AREA>
77.32000000000001

> <JCHEM_REFRACTIVITY>
195.4162

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.89e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(6-{[3-(dodecanoyloxy)-2,2-dimethylpropylidene]amino}hexyl)imino]-2,2-dimethylpropyl dodecanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,6-Bis-[(2,2-dimethyl-3-lauroyloxy-propylidene)-amino]hexane

> <CAS>
613222-52-9

$$$$