Mrv1652306061823062D          

 23 25  0  0  0  0            999 V2000
    1.6500    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430    1.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1260

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)O[Sn](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/3C6H5.C2H4O2.Sn/c3*1-2-4-6-5-3-1;1-2(3)4;/h3*1-5H;1H3,(H,3,4);/q;;;;+1/p-1

> <INCHI_KEY>
WDQNIWFZKXZFAY-UHFFFAOYSA-M

> <FORMULA>
C20H18O2Sn

> <MOLECULAR_WEIGHT>
409.07

> <EXACT_MASS>
410.032876391

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
35.11775666036042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
triphenylstannyl acetate

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
3.0899

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.658080094161361

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
88.13900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
batasan

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1260

> <NAME>
(Acetyloxy)triphenylstannane

> <CAS>
900-95-8

> <SYNONYMS>
(acetyloxy)(triphenyl)stannane; (acetyloxy)triphenyl-Stannane; Acetate de triphenyl-etain; Acetato di stagno trifenile; Acetatotriphenylstannane; Acetic acid, triphenylstannyl ester; Acetoxy-triphenyl-stannan; Acetoxy-triphenylstannane; Acetoxytriphenyl-Stannane; Acetoxytriphenyl-Tin; Acetoxytriphenylstannane; Acetoxytriphenyltin; Batasan; Benzaldehyde, m-nitro-, 3-thio-4-O-tolylsemicarbazone; Brestan; Brestan 60; Fenolovo acetate; Fentin acetaat; Fentin acetat; Fentin acetate; Fentin azetat; Fentinacetat; Fentine acetate; Fintin acetato; Liromatin; Lirostanol; m-Nitrobenzaldehyde 3-thio-4-O-tolylsemicarbazone; Phenostat a; Phentin acetate; Phentinoacetate; SUZU; Tin triphenyl acetate; Tinestan; Tinestan 60 wp; Tinestan WP 20; Tinestan WP 60; TPTA; TPZA; Trifenil stagno acetato; Trifenyl-tinacetaat; Triphenyl-zinnacetat; Triphenylaceto stannane; Triphenylstannium acetate; Triphenyltin acetate; Triphenyltin(IV) acetate

> <TYPES>
Organic Compound; Pesticide; Tin Compound; Organometallic; Food Toxin; Metabolite; Synthetic Compound

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