Mrv0541 02241205422D          

 27 29  0  0  0  0            999 V2000
    1.9336   -0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -1.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353   -1.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735   -2.1543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -2.9747    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    3.6135   -2.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6997   -1.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534   -1.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528   -2.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008   -3.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938   -3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389   -2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909   -1.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979   -2.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -3.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2188   -3.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708   -4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159   -4.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7089   -4.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -4.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   -3.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -4.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   -5.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223   -5.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098   -4.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223   -3.6892    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  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 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
 10 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 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
 16 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1893

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)O[Sb](OC(C)=O)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

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

> <INCHI_KEY>
MPOFCRCFZPKTCF-UHFFFAOYSA-L

> <FORMULA>
C22H21O4Sb

> <MOLECULAR_WEIGHT>
471.16

> <EXACT_MASS>
470.047802204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.8724117946679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(acetyloxy)triphenylstibanyl acetate

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
4.6988

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.450716264833505

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
99.85510000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(acetyloxy)triphenylstibanyl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1893

> <NAME>
Triphenylantimony diacetate

> <CAS>
1538-62-1

> <SYNONYMS>
Bis(acetyloxy)(triphenyl)stiborane; Triphenylantimony diacetic acid

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Antimony Compound; Organometallic; Pollutant; Food Toxin; Synthetic Compound

$$$$