Mrv0541 02241205182D          

 41 40  0  0  0  0            999 V2000
    6.8507   -8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9941   -5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388   -7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677   -6.8427    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
   18.2822   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967   -7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414   -5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5703   -5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2848   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9993   -5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7137   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4282   -5.1927    0.0000 C   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  2  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  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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  2  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
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1349

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)O[Hg]OC(=O)CCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/2C18H34O2.Hg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;+2/p-2/b2*10-9-;

> <INCHI_KEY>
PCWIWQHAGMGLFA-CVBJKYQLSA-L

> <FORMULA>
C36H66HgO4

> <MOLECULAR_WEIGHT>
763.5

> <EXACT_MASS>
764.466736204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
76.44109890407586

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(9Z)-octadec-9-enoyloxy]mercurio (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
10.07

> <JCHEM_LOGP>
11.811600000000002

> <ALOGPS_LOGS>
-7.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.449279481304895

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
172.9492

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.35e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(9Z)-octadec-9-enoyloxy]mercurio (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1349

> <NAME>
Mercuric oleate

> <CAS>
1191-80-6

> <SYNONYMS>
Mercuric oleic acid; Mercury oleate

> <TYPES>
Mercury Compound; Organic Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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