Mrv1572004251605582D          

 42 41  0  0  0  0            999 V2000
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   -1.2888    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5743    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4309   -6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7164   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0019   -6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2874   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5730   -6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8585   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1440   -6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4296   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151   -6.2684    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
   13.7151   -7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006   -7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862   -7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862   -6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8572   -3.7934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427   -5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -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  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  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
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 36 35  1  0  0  0  0
 37 33  1  0  0  0  0
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 39 37  2  0  0  0  0
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 41 37  1  0  0  0  0
 42 38  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009311

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCC=CCCCCCCCC(O)=NCCN=C(O)CCCCCCCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C38H72N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)39-35-36-40-38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3,(H,39,41)(H,40,42)

> <INCHI_KEY>
OXDXXMDEEFOVHR-UHFFFAOYSA-N

> <FORMULA>
C38H72N2O2

> <MOLECULAR_WEIGHT>
589.006

> <EXACT_MASS>
588.559379566

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
80.01012338264657

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{2-[(1-hydroxyoctadec-9-en-1-ylidene)amino]ethyl}octadec-9-enimidic acid

> <ALOGPS_LOGP>
10.16

> <JCHEM_LOGP>
13.269489128330585

> <ALOGPS_LOGS>
-7.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.752729051288869

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5704878567349985

> <JCHEM_PKA_STRONGEST_BASIC>
6.11283215211687

> <JCHEM_POLAR_SURFACE_AREA>
65.18

> <JCHEM_REFRACTIVITY>
187.31660000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-[(1-hydroxyoctadec-9-en-1-ylidene)amino]ethyl}octadec-9-enimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
9-Octadecenamide, N,N'-1,2-ethanediylbis-, (9Z,9'Z)-

> <CAS>
110-31-6

> <SYNONYMS>
N,N'-ethane-1,2-diylbisoleamide

$$$$