Mrv1718009261811092D          

 20 19  0  0  0  0            999 V2000
    5.3579    1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6436    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6436    2.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580   -2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2 14  2  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  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
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04801

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCC\C=C/CCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7-

> <INCHI_KEY>
UWHZIFQPPBDJPM-FPLPWBNLSA-N

> <FORMULA>
C18H34O2

> <MOLECULAR_WEIGHT>
282.4614

> <EXACT_MASS>
282.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.09733266607341

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11Z)-octadec-11-enoic acid

> <ALOGPS_LOGP>
7.67

> <JCHEM_LOGP>
6.783798451000001

> <ALOGPS_LOGS>
-6.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
87.40219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cis-vaccenic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04801

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
cis-Vaccenic acid

> <SYNONYMS>
(Z)-11-octadecenoic acid; (Z)-octadec-11-enoic acid; Asclepic acid; cis-11-octadecenoic acid; cis-octadec-11-enoic acid; trans-11-Octadecensäure

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