Mrv1652303192022332D          

 20 19  0  0  0  0            999 V2000
 9999.707410001.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.422510000.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.137410001.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.852610000.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.566210001.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.281910000.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.106910000.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.822610001.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.538310000.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.251910001.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.967610000.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.683310001.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.992610000.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.277710001.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.562810000.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.847810001.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.133010000.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.418110001.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.701210000.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.418110001.8358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0005048

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC\C=C/C=C/CCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+

> <INCHI_KEY>
GKJZMAHZJGSBKD-NMMTYZSQSA-N

> <FORMULA>
C18H32O2

> <MOLECULAR_WEIGHT>
280.4455

> <EXACT_MASS>
280.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.57328216053861

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10E,12Z)-octadeca-10,12-dienoic acid

> <ALOGPS_LOGP>
7.10

> <JCHEM_LOGP>
6.421876794333333

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.021116877046745

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
88.51879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10E,12Z-octadecadienoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005048

> <GENERIC_NAME>
10E,12Z-Octadecadienoic acid

> <SYNONYMS>
(10E,12Z)-10,12-Octadecadienoate; (10E,12Z)-10,12-Octadecadienoic acid; 10-trans,12-cis-Linoleic acid; 10-trans-12-cis-Octadecadienoate; 10-trans-12-cis-Octadecadienoic acid; 10E,12Z-Octadecadienoate; 10E,12Z-Octadecadienoic acid; trans-10,cis-12 Conjugated linoleic acid; trans-10-cis-12-Octadecadienoate; trans-10-cis-12-Octadecadienoic acid

$$$$