Mrv1902 01271922282D          

 20 19  0  0  0  0            999 V2000
   -2.4601   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0577   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2025   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9101   -0.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6313   -0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449    0.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372    0.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5086    0.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874    0.4359    0.0000 C   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  1  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  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
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6 15  2  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
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04746

> <DATABASE_NAME>
drugbank

> <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>
ceftobiprole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04746

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(10E,12Z)-octadecadienoic acid

> <SYNONYMS>
(10E,12Z)-octadeca-10,12-dienoic acid; (E,Z)-octadeca-10,12-dienoic acid; 10-trans-12-cis-CLA; 10-trans-12-cis-conjugated linoleic acid; 10-trans-12-cis-linoleic acid; 10-trans-12-cis-octadecadienoic acid; 10,12-trans,cis-octadecanoic acid; C18:2, n-6,8 cis,trans

$$$$