Mrv1652309272007402D          

 20 19  0  0  0  0            999 V2000
 9997.2377 9998.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9526 9998.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6676 9998.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.4938 9998.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.2075 9998.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.9231 9998.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7481 9998.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.4638 9998.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.1774 9998.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.8930 9998.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.6087 9998.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.3222 9998.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5229 9998.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8081 9998.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0933 9998.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3782 9998.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6633 9998.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9485 9998.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2337 9998.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9485 9999.4117    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  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  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>
T3D4928

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCC(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/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-

> <INCHI_KEY>
OYHQOLUKZRVURQ-HZJYTTRNSA-N

> <FORMULA>
C18H32O2

> <MOLECULAR_WEIGHT>
280.4455

> <EXACT_MASS>
280.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.86492653946456

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z,12Z)-octadeca-9,12-dienoic acid

> <ALOGPS_LOGP>
7.06

> <JCHEM_LOGP>
6.421876794333333

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
88.5188

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
linoleic

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4928

> <NAME>
Linoleic acid

> <CAS>
60-33-3

> <SYNONYMS>
(9Z,12Z)-9,12-Octadecadienoate; (9Z,12Z)-9,12-Octadecadienoic acid; (Z,Z)-9,12-Octadecadienoate; (Z,Z)-9,12-Octadecadienoic acid; 9-cis,12-cis-Linoleate; 9-cis,12-cis-Linoleic acid; 9Z,12Z-Linoleate; 9Z,12Z-Linoleic acid; 9Z,12Z-Octadecadienoate; 9Z,12Z-Octadecadienoic acid; All-cis-9,12-Octadecadienoate; All-cis-9,12-Octadecadienoic acid; cis,cis-Linoleate; cis,cis-Linoleic acid; cis-9,cis-12-Octadecadienoate; cis-9,cis-12-Octadecadienoic acid; cis-D9,12-Octadecadienoate; cis-D9,12-Octadecadienoic acid; Emersol 315; Extra Linoleic 90; Linolate; Linoleate; Linolic acid; Polylin 515; Unifac 6550

> <TYPES>
Organic Compound; Food Toxin; Plant Toxin; Metabolite; Household Toxin; Natural Compound

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