Mrv1652306031606562D          

 21 16  0  0  0  0            999 V2000
    0.4125   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.1908    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.9526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.6671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6571    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0071   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -4.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -4.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -4.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321   -3.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821   -4.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196   -4.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946   -4.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.9053    0.0000 Sn  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  2  4  1  4  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  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
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
M  CHG  2   6  -1  21   1
M  RAD  3   9   2  13   2  17   2
M  END
> <DATABASE_ID>
CHEM043464

> <DATABASE_NAME>
chemdb

> <SMILES>
[SnH3+].[CH2]CCC.[CH2]CCC.[CH2]CCC.OC(=O)C=CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H4O4.3C4H9.Sn.3H/c5-3(6)1-2-4(7)8;3*1-3-4-2;;;;/h1-2H,(H,5,6)(H,7,8);3*1,3-4H2,2H3;;;;/q;;;;+1;;;/p-1

> <INCHI_KEY>
ZZRVTLUIDDJKKZ-UHFFFAOYSA-M

> <FORMULA>
C16H33O4Sn

> <MOLECULAR_WEIGHT>
408.146

> <EXACT_MASS>
409.140087

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
9.063062593859627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
-0.040914331333333324

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.412485134930334

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5457324172016125

> <JCHEM_POLAR_SURFACE_AREA>
77.42999999999999

> <JCHEM_REFRACTIVITY>
35.4441

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.98e+01 g/l

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-oxo-4-[(tributylstannyl)oxy]but-2-enoic  acid/Tributyltin maleate

> <CAS>
4027-18-3

$$$$