Mrv0541 02271200292D          

 27 26  0  0  0  0            999 V2000
    5.1298  -10.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8443  -10.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5587  -10.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2733  -10.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9877  -10.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7022  -10.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4167  -10.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1312  -10.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8456  -10.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5601  -10.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2746  -10.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9891  -10.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7036  -10.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4180  -10.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1325  -10.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8470  -10.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5614  -10.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2759  -10.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9904  -10.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7049  -10.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4194  -10.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1338  -10.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8483  -10.4095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1338  -11.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5628  -10.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2772  -10.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9917  -10.8221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 22 24  2  0  0  0  0
 25 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB029628

> <DATABASE_NAME>
foodb

> <SMILES>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)NCCO

> <INCHI_IDENTIFIER>
InChI=1S/C24H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h3-4,6-7,9-10,12-13,15-16,18-19,26H,2,5,8,11,14,17,20-23H2,1H3,(H,25,27)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

> <INCHI_KEY>
GEEHOLRSGZPBSM-KUBAVDMBSA-N

> <FORMULA>
C24H37NO2

> <MOLECULAR_WEIGHT>
371.5561

> <EXACT_MASS>
371.282429433

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
44.14247117027844

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z,7Z,10Z,13Z,16Z,19Z)-N-(2-hydroxyethyl)docosa-4,7,10,13,16,19-hexaenamide

> <ALOGPS_LOGP>
6.17

> <JCHEM_LOGP>
5.479096267666667

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.412357019959163

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.448971538182775

> <JCHEM_PKA_STRONGEST_BASIC>
-0.48192683597059827

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
124.40039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.90e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,7Z,10Z,13Z,16Z,19Z)-N-(2-hydroxyethyl)docosa-4,7,10,13,16,19-hexaenamide

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029628

> <GENERIC_NAME>
Docosahexaenoyl Ethanolamide

$$$$