Mrv1572004191601192D          

 41 38  0  0  0  0            999 V2000
   -7.0426    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3282   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6137    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8992   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034   -1.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178    0.2161    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.8894    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6039   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3184    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0329   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7473    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4618   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1763    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8907   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6052    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3197   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0342    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7486   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4631    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1776   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8920    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6065   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3210    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0355   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7499    0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0355   -0.9900    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5323    0.6286    0.0000 Cd  0  2  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  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  2  0  0  0  0
 20 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  2  0  0  0  0
 40 38  1  0  0  0  0
M  CHG  3  20  -1  40  -1  41   2
M  END
> <DATABASE_ID>
CHEM004373

> <DATABASE_NAME>
chemdb

> <SMILES>
[Cd++].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C18H36O2.Cd/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2

> <INCHI_KEY>
GWOWVOYJLHSRJJ-UHFFFAOYSA-L

> <FORMULA>
C36H70CdO4

> <MOLECULAR_WEIGHT>
679.366

> <EXACT_MASS>
680.430776

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
38.16712810289377

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cadmium(2+) ion dioctadecanoate

> <ALOGPS_LOGP>
10.60

> <JCHEM_LOGP>
7.145720107666667

> <ALOGPS_LOGS>
-8.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
97.1227

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.56e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cadmium(2+) ion bis(n-octadecanoate)

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cadmium stearate

> <CAS>
2223-93-0

$$$$