Mrv1572004161622042D          

 31 30  0  0  0  0            999 V2000
   -0.0000   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7325    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.9075    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.9075    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252    1.7325    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502    0.9075    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002    0.9075    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.2175    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.0425    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -4.0425    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -4.9500    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 17  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
 30 27  1  0  0  0  0
M  RAD  3   3   2  13   2  23   2
M  END
> <DATABASE_ID>
CHEM001646

> <DATABASE_NAME>
chemdb

> <SMILES>
[SbH3].FC(F)(F)C1=CC=C[C]=C1.FC(F)(F)C1=CC=C[C]=C1.FC(F)(F)C1=CC=C[C]=C1

> <INCHI_IDENTIFIER>
InChI=1S/3C7H4F3.Sb.3H/c3*8-7(9,10)6-4-2-1-3-5-6;;;;/h3*1-2,4-5H;;;;

> <INCHI_KEY>
FMXDOVZEHNSSAI-UHFFFAOYSA-N

> <FORMULA>
C21H15F9Sb

> <MOLECULAR_WEIGHT>
560.097

> <EXACT_MASS>
559.00681

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
10.906439062731526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.5883

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
31.894999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e+00 g/l

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1899

> <NAME>
Tris(3-(trifluoromethyl)phenyl)antimony

> <CAS>
386-91-4

> <SYNONYMS>
3-(2-N-Methylbenzimidazolyl)-7-N,N-diethylaminocoumarin; Coumarin 30; Coumarin 515

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

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