Mrv0541 02241215302D          

 41 38  0  0  0  0            999 V2000
   -6.0483    0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3335    0.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6186    0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9036    0.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888    0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739    0.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590    0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442    0.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857    0.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154    0.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452    0.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601    0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6749    0.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3898    0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1047    0.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8197    0.4690    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1047    1.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7562   -0.0144    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
   -6.8197   -1.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1048   -1.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3900   -1.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6750   -1.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9602   -1.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452   -1.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304   -1.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155   -1.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -1.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3857   -1.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -1.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440   -1.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7588   -1.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738   -1.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -1.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035   -1.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -1.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3333   -1.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483   -1.7073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3333   -0.4690    0.0000 O   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
  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  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
 18 20  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  CHG  3  19  -1  21   2  40  -1
M  END
> <DATABASE_ID>
FDB011519

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/2C18H36O2.Zn/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>
XOOUIPVCVHRTMJ-UHFFFAOYSA-L

> <FORMULA>
C36H70O4Zn

> <MOLECULAR_WEIGHT>
632.348

> <EXACT_MASS>
630.456557306

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.16408445195867

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
zinc(2+) ion dioctadecanoate

> <ALOGPS_LOGP>
10.78

> <JCHEM_LOGP>
7.145720107666667

> <ALOGPS_LOGS>
-7.87

> <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>
8.60e-06 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011519

> <GENERIC_NAME>
Zinc octadecanoate

$$$$