Mrv1652306031606392D          

 37 32  0  0  0  0            999 V2000
   -2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8591    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5723    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1446   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2867   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4301    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0012    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7157   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375   -5.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125   -5.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625   -3.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375   -3.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -4.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   -3.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625   -2.5707    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0375   -5.4286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000   -4.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4571   -5.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2821   -5.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7571   -3.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9321   -3.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1696   -3.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5196   -4.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7571   -2.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946   -3.0644    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.9321   -5.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6946   -4.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -1.8563    0.0000 Sn  0  2  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 20 22  1  4  0  0  0
 23 21  2  0  0  0  0
 24 21  1  0  0  0  0
 25 22  2  0  0  0  0
 26 18  1  0  0  0  0
 26 22  1  0  0  0  0
 28 27  1  0  0  0  0
 30 29  2  0  0  0  0
 31 29  1  0  0  0  0
 30 32  1  4  0  0  0
 33 31  2  0  0  0  0
 34 31  1  0  0  0  0
 35 32  2  0  0  0  0
 36 28  1  0  0  0  0
 36 32  1  0  0  0  0
M  CHG  3  24  -1  34  -1  37   2
M  RAD  2   1   2   9   2
M  END
> <DATABASE_ID>
CHEM043170

> <DATABASE_NAME>
chemdb

> <SMILES>
[Sn++].[CH2]CCCCCCC.[CH2]CCCCCCC.CCOC(=O)C=CC([O-])=O.CCOC(=O)C=CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C8H17.2C6H8O4.Sn/c2*1-3-5-7-8-6-4-2;2*1-2-10-6(9)4-3-5(7)8;/h2*1,3-8H2,2H3;2*3-4H,2H2,1H3,(H,7,8);/q;;;;+2/p-2

> <INCHI_KEY>
DRZLVZYYZKVLCK-UHFFFAOYSA-L

> <FORMULA>
C28H48O8Sn

> <MOLECULAR_WEIGHT>
631.394

> <EXACT_MASS>
632.237121

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
13.201742379407749

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
0.6951210126666666

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0787403645946103

> <JCHEM_PKA_STRONGEST_BASIC>
-6.834751266595363

> <JCHEM_POLAR_SURFACE_AREA>
66.42999999999999

> <JCHEM_REFRACTIVITY>
44.961800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.01e-01 g/l

> <JCHEM_VEBER_RULE>
0

> <NAME>
ethyl 9,9-dioctyl-4,7,11-trioxo-3,8,10-trioxa-9-stannatetradeca-5,12-dien-14-oate

> <CAS>
68109-88-6

$$$$