Mrv1718006161819092D          

 22 21  0  0  0  0            999 V2000
    3.5725    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  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
  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
  1 11  1  0  0  0  0
 12 10  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
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14073

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-

> <INCHI_KEY>
BITHHVVYSMSWAG-KTKRTIGZSA-N

> <FORMULA>
C20H38O2

> <MOLECULAR_WEIGHT>
310.5145

> <EXACT_MASS>
310.28718046

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
41.31598330422464

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.40

> <JCHEM_LOGP>
7.672935781000001

> <ALOGPS_LOGS>
-6.80

> <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>
96.60419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.95e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cis-11-eicosenoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14073

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Gondoic acid

> <SYNONYMS>
(11Z)-Eicosenoic acid; (11Z)-Icosenoic acid; (Z)-eicos-11-enoic acid; (Z)-icos-11-enoic acid; (Z)-Icosa-11-enoic acid; 11-Eicosenoic acid; 11-Icosenoic acid; cis-11-eicosenoic acid; cis-gondoic acid; cis-Δ11-eicosenoic acid; Eicosenoic acid

> <PRODUCTS>
Tricare Prenatal Compleat

$$$$