Mrv1652309131700092D          
 
 25 24  0  0  0  0            999 V2000
   16.5214  -10.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3459  -10.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8067  -10.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0605  -10.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0922  -10.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7751  -10.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3776  -10.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5996  -10.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6629  -10.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3142  -10.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9484  -10.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0288  -10.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8533  -10.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5192  -10.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5679  -10.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5192   -9.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.9971  -10.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.4263  -10.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0906  -10.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3758  -10.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6616  -10.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
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 16 19  1  0  0  0  0
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 21 22  1  0  0  0  0
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 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041390

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)NCCO

> <INCHI_IDENTIFIER>
InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,24H,2-5,8,11,14-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-

> <INCHI_KEY>
ULQWKETUACYZLI-QNEBEIHSSA-N

> <FORMULA>
C22H39NO2

> <MOLECULAR_WEIGHT>
349.5506

> <EXACT_MASS>
349.298079497

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
44.388786615786984

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-8,11,14-trienamide

> <ALOGPS_LOGP>
6.28

> <JCHEM_LOGP>
5.675723907666667

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.41312374672419

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.449852373793465

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3086129483201976

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
111.84859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hglea

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dihomo-gamma-Linolenoyl ethanolamide

> <CAS>
150314-34-4

$$$$