Mrv1572004251606002D          

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    0.0393   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8293    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5424   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4003    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6858    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6858   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6858   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5108    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107   -0.0000    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  2  0  0  0  0
 23 19  1  0  0  0  0
 24 20  2  0  0  0  0
 27  5  1  0  0  0  0
 27 13  1  0  0  0  0
 28  6  1  0  0  0  0
 28 14  1  0  0  0  0
 29  7  1  0  0  0  0
 29 25  1  0  0  0  0
 30  8  1  0  0  0  0
 30 26  1  0  0  0  0
 31 17  2  0  0  0  0
 31 18  1  0  0  0  0
 31 25  1  0  0  0  0
 32 19  2  0  0  0  0
 32 20  1  0  0  0  0
 32 26  1  0  0  0  0
 33 21  2  0  0  0  0
 33 22  1  0  0  0  0
 34 23  2  0  0  0  0
 34 24  1  0  0  0  0
 35 15  1  0  0  0  0
 35 27  1  0  0  0  0
 35 29  1  0  0  0  0
 36 16  1  0  0  0  0
 36 28  1  0  0  0  0
 36 30  1  0  0  0  0
 37 33  1  0  0  0  0
 38 34  1  0  0  0  0
 39 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 39  2  0  0  0  0
 50 42  1  0  0  0  0
 51 43  1  0  0  0  0
 52 44  1  0  0  0  0
 53 45  1  0  0  0  0
 54 50  1  0  0  0  0
 55 51  1  0  0  0  0
 56 52  1  0  0  0  0
 57 53  1  0  0  0  0
 62 58  1  0  0  0  0
 63 59  2  0  0  0  0
 64 60  1  0  0  0  0
 65 61  2  0  0  0  0
 68 46  1  0  0  0  0
 68 54  1  0  0  0  0
 69 47  1  0  0  0  0
 69 55  1  0  0  0  0
 70 48  1  0  0  0  0
 70 66  1  0  0  0  0
 71 49  1  0  0  0  0
 71 67  1  0  0  0  0
 72 58  2  0  0  0  0
 72 59  1  0  0  0  0
 72 66  1  0  0  0  0
 73 60  2  0  0  0  0
 73 61  1  0  0  0  0
 73 67  1  0  0  0  0
 74 62  2  0  0  0  0
 74 63  1  0  0  0  0
 75 64  2  0  0  0  0
 75 65  1  0  0  0  0
 76 56  1  0  0  0  0
 76 68  1  0  0  0  0
 76 70  1  0  0  0  0
 77 57  1  0  0  0  0
 77 69  1  0  0  0  0
 77 71  1  0  0  0  0
 78 74  1  0  0  0  0
 79 75  1  0  0  0  0
 80 78  1  0  0  0  0
 80 79  1  0  0  0  0
 81 80  1  0  0  0  0
 82 80  2  0  0  0  0
M  CHG  3  40  -1  81  -1  83   2
M  END
> <DATABASE_ID>
CHEM009327

> <DATABASE_NAME>
chemdb

> <SMILES>
[Zn++].CCCC(C)C(CCC)C(C)CC1=CC=C(OP([S-])(=S)OC2=CC=C(CC(C)C(CCC)C(C)CCC)C=C2)C=C1.CCCC(C)C(CCC)C(C)CC1=CC=C(OP([S-])(=S)OC2=CC=C(CC(C)C(CCC)C(C)CCC)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C36H59O2PS2.Zn/c2*1-9-13-27(5)35(15-11-3)29(7)25-31-17-21-33(22-18-31)37-39(40,41)38-34-23-19-32(20-24-34)26-30(8)36(16-12-4)28(6)14-10-2;/h2*17-24,27-30,35-36H,9-16,25-26H2,1-8H3,(H,40,41);/q;;+2/p-2

> <INCHI_KEY>
JVQCNSRVEPWJNL-UHFFFAOYSA-L

> <FORMULA>
C72H116O4P2S4Zn

> <MOLECULAR_WEIGHT>
1301.28

> <EXACT_MASS>
1298.652313

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
199

> <JCHEM_AVERAGE_POLARIZABILITY>
74.77842064793435

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
zinc(2+) ion bis(O,O-bis[4-(2,4-dimethyl-3-propylheptyl)phenyl] sulfanidylphosphonothioate)

> <ALOGPS_LOGP>
10.05

> <JCHEM_LOGP>
14.549241120666668

> <ALOGPS_LOGS>
-7.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3077702374295832

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
189.02180000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zinc(2+) ion bis(O,O-bis[4-(2,4-dimethyl-3-propylheptyl)phenyl] sulfanidylphosphonothioate)

> <JCHEM_VEBER_RULE>
0

> <NAME>
Zinc, bis[O,O-bis(tetrapropylenephenyl) phosphorodithioato-.kappa.S,.kappa.S']-

> <CAS>
11059-65-7

> <SYNONYMS>
[bis(tetrapropylenephenyl)] bis(hydrogen dithiophosphate)

$$$$