Mrv1572004251605482D          

 35 30  0  0  0  0            999 V2000
   -3.6234   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779    1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634   -0.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8069    0.2652    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    5.8785   -0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4508   -1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5929    0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7363   -0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3074   -0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0219    0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4508    0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7363   -0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8798    0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8798    1.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1653   -0.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3087    0.3173    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -4.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321   -3.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821   -4.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196   -3.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946   -3.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    0.6777    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  5  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 22 17  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  2  0  0  0  0
 25 20  1  0  0  0  0
 25 23  1  0  0  0  0
 26 21  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 30 29  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 34 33  1  0  0  0  0
M  CHG  3  13  -1  26  -1  35   2
M  RAD  2  27   2  31   2
M  END
> <DATABASE_ID>
CHEM009152

> <DATABASE_NAME>
chemdb

> <SMILES>
[Sn++].[CH2]CCC.[CH2]CCC.CCCCC(CC)COC(=O)C[S-].CCCCC(CC)COC(=O)C[S-]

> <INCHI_IDENTIFIER>
InChI=1S/2C10H20O2S.2C4H9.Sn/c2*1-3-5-6-9(4-2)7-12-10(11)8-13;2*1-3-4-2;/h2*9,13H,3-8H2,1-2H3;2*1,3-4H2,2H3;/q;;;;+2/p-2

> <INCHI_KEY>
PRIUALOJYOZZOJ-UHFFFAOYSA-L

> <FORMULA>
C28H56O4S2Sn

> <MOLECULAR_WEIGHT>
639.58

> <EXACT_MASS>
640.264205

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
23.693885036009824

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
7.11

> <JCHEM_LOGP>
3.1716915989999994

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.328018098243756

> <JCHEM_PKA_STRONGEST_BASIC>
-7.153549546293576

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
58.1324

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-03 g/l

> <JCHEM_VEBER_RULE>
0

> <NAME>
8-Oxa-3,5-dithia-4-stannatetradecanoic acid, 4,4-dibutyl-10-ethyl-7-oxo-, 2-ethylhexyl ester

> <CAS>
10584-98-2

> <SYNONYMS>
2-ethylhexyl 4,4-dibutyl-10-ethyl-7-oxo-8-oxa-3,5-dithia-4-stannatetradecanoate

$$$$