57525853
  -OEChem-04262405342D

 54 56  0     0  0  0  0  0  0999 V2000
    0.3660    6.1046    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7386    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    4.3726    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1008    8.8587    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668   10.2247    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668    8.4927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8600    4.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5870    6.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4366    1.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6988    9.3587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8328   10.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2764    3.9339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7902    1.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    4.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5870    2.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    5.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5655    2.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8600    4.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2764    5.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    3.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    5.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8762    1.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2334    3.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5225    2.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2119    3.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    2.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1689    2.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8117    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    5.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1474    2.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4580    1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7472    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    9.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8328    9.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9732    2.8960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5664    2.3637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    3.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    6.3586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4621    1.3652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0408    4.1108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611    3.9286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0473    1.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6259    3.7767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9763    3.4921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3976    0.7465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5614    3.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    0.3967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9398    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    0.7819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2358    9.6687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 33  1  0  0  0  0
  3 33  1  0  0  0  0
  4 37  1  0  0  0  0
  5 37  1  0  0  0  0
  6 37  1  0  0  0  0
  7 19  2  0  0  0  0
  8 20  2  0  0  0  0
  9 25  1  0  0  0  0
  9 33  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 38  1  0  0  0  0
 11 54  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 32  1  0  0  0  0
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 15 17  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
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 29 47  1  0  0  0  0
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 31 34  2  0  0  0  0
 31 48  1  0  0  0  0
 32 49  1  0  0  0  0
 34 35  1  0  0  0  0
 34 50  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
57525853

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
749

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OcAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB0AAAHwAACAAADAzBmhY+zpMIFgCoArX3XACCiCA1IiAI2CG+bNgMJvrEtbuEMahkxhHI6ce+3PLOwEABAAACAACAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[[4-(6-methoxy-3-pyridyl)phenyl]methyl]-5-(trifluoromethoxy)indoline-2,3-dione;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[[4-(6-methoxypyridin-3-yl)phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
1-[[4-(6-methoxypyridin-3-yl)phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[[4-(6-methoxypyridin-3-yl)phenyl]methyl]-5-(trifluoromethyloxy)indole-2,3-dione;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(6-methoxy-3-pyridyl)benzyl]-5-(trifluoromethoxy)isatin;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H15F3N2O4.C2HF3O2/c1-30-19-9-6-15(11-26-19)14-4-2-13(3-5-14)12-27-18-8-7-16(31-22(23,24)25)10-17(18)20(28)21(27)29;3-2(4,5)1(6)7/h2-11H,12H2,1H3;(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
WNFRREFAEZBHBY-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
542.09125521

> <PUBCHEM_MOLECULAR_FORMULA>
C24H16F6N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
542.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=NC=C(C=C1)C2=CC=C(C=C2)CN3C4=C(C=C(C=C4)OC(F)(F)F)C(=O)C3=O.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=NC=C(C=C1)C2=CC=C(C=C2)CN3C4=C(C=C(C=C4)OC(F)(F)F)C(=O)C3=O.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
542.09125521

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  32  8
14  35  8
15  17  8
15  21  8
17  22  8
18  23  8
18  24  8
21  26  8
22  25  8
23  28  8
24  29  8
25  26  8
27  28  8
27  29  8
30  31  8
30  32  8
31  34  8
34  35  8

$$$$