Mrv0541 02241205192D          

 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 Zn  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 Zn  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>
T3D1462

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)O[Zn]OC(=O)CCCCCCC\C=C/CC[Zn]CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O2.C12H21O2.C5H11.2Zn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-3-5-4-2;;/h9-10H,2-8,11-17H2,1H3,(H,19,20);3-4H,1-2,5-11H2,(H,13,14);1,3-5H2,2H3;;/q;;;;+2/p-2/b10-9-;4-3-;;;

> <INCHI_KEY>
HKLJKICSWLCBJC-CEKJYYKZSA-L

> <FORMULA>
C35H64O4Zn2

> <MOLECULAR_WEIGHT>
679.698

> <EXACT_MASS>
676.338753692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
76.16107009565538

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(9Z)-12-(pentylzincio)dodec-9-enoyl]oxy}zincio (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
10.30

> <JCHEM_LOGP>
10.532300000000001

> <ALOGPS_LOGS>
-7.98

> <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>
168.68179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.13e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(9Z)-12-(pentylzincio)dodec-9-enoyl]oxy}zincio (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1462

> <NAME>
Zinc oleate

> <CAS>
557-07-3

> <SYNONYMS>
9-Octadecenoic acid (9Z)-, zinc salt; 9-Octadecenoic acid (Z), zinc salt; 9-Octadecenoic acid (Z), zinc salt (9ci); Oleic acid, zinc salt; Zinc dioleate; Zinc oleate (1:2); Zinc oleic acid

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

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