Mrv1909 04272019162D          

 27 24  0  0  0  0            999 V2000
    0.4375   -1.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836   -1.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2636   -1.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045   -1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -1.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6058   -1.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773   -2.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266   -1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3954   -1.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812   -1.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262   -0.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415   -2.0518    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7909   -1.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3057    1.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3955    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    1.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164    1.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739    0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092    0.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948    1.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5273    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493    0.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581    2.0518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734    0.7643    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6590    1.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7909   -0.7728    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
  9 11  2  0  0  0  0
M  CHG  3  12  -1  25  -1  27   2
M  END
> <DATABASE_ID>
DB15678

> <DATABASE_NAME>
drugbank

> <SMILES>
[Ca++].[O-]C(=O)CCCCCCCCC=C.[O-]C(=O)CCCCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/2C11H20O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11(12)13;/h2*2H,1,3-10H2,(H,12,13);/q;;+2/p-2

> <INCHI_KEY>
CLOKKBBIKHZGNX-UHFFFAOYSA-L

> <FORMULA>
C22H38CaO4

> <MOLECULAR_WEIGHT>
406.62

> <EXACT_MASS>
406.2396006

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.525307094097404e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
22.32000049623999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
calcium bis(undec-10-enoate)

> <ALOGPS_LOGP>
7.15

> <JCHEM_LOGP>
3.7297514663333335

> <ALOGPS_LOGS>
-6.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.021116877046745

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
64.9598

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.87e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium bis(10-undecenoate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15678

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Calcium undecylenate

> <SYNONYMS>
Calcium 10-undecenoate; Calcium diundec-10-enoate; Calcium undecylenate

> <PRODUCTS>
Cruex Medicated Pwr 10%; Gn Medi Antibacterialspray; HEALTHA Clean

> <INTERNATIONAL_BRANDS>
Cruex

$$$$