Mrv1652301171918382D          

 23 22  0  0  0  0            999 V2000
 9981.3167 9984.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.0302 9984.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.7458 9984.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.4593 9984.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.1749 9984.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.8899 9984.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.6046 9984.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.4301 9984.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.1448 9984.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.8596 9984.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.6852 9984.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.3999 9984.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.1147 9984.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8294 9984.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5463 9984.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2612 9984.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.6011 9984.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.8855 9984.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.1720 9984.0396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9978.4564 9984.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.7388 9984.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.0253 9984.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9979.8855 9985.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012252

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-

> <INCHI_KEY>
KQXDGUVSAAQARU-HZJYTTRNSA-N

> <FORMULA>
C20H37NO2

> <MOLECULAR_WEIGHT>
323.5133

> <EXACT_MASS>
323.282429433

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
41.410886059353125

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9Z,12Z)-N-(2-hydroxyethyl)octadeca-9,12-dienamide

> <ALOGPS_LOGP>
6.26

> <JCHEM_LOGP>
5.148508234333334

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.47384261938588

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.469626555316175

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3086129187290516

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
101.52999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
linoleamide mea

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012252

> <GENERIC_NAME>
Linoleoyl ethanolamide

$$$$