53313028
  -OEChem-04262404302D

 63 65  0     0  0  0  0  0  0999 V2000
    0.3608    6.1031    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7356    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674    4.3749    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.6525    7.7631    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2865    6.3971    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2865    8.1291    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6248    1.7320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2588    0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6248    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942    8.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1263    8.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4564    5.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8568    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9908    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942    5.2631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9923    6.7631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3224    7.2631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5282    6.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8583    7.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282    5.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2602    5.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7282    6.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5904    7.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5904    8.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    5.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9923    8.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4564    6.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1884    6.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0545    7.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9205    6.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9205    5.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0545    5.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7865    7.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1248    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9908    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414    4.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942    4.6431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414    7.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972    5.4531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924    7.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9923    6.1431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7243    6.1431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7243    9.3831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1273    8.5731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3023    9.3001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4554    9.0731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6823    8.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0545    4.6431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3938    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 34  1  0  0  0  0
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  5 43  1  0  0  0  0
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  8 44  1  0  0  0  0
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 10 21  2  0  0  0  0
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 13 63  1  0  0  0  0
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 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
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 16 23  1  0  0  0  0
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 17 37  1  0  0  0  0
 17 58  1  0  0  0  0
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 39 41  1  0  0  0  0
 39 43  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53313028

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1030

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OcAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHwAQCAAADAzBmBQyyILAAgCIAqXWWACCAAAlAgAIiIEIZMgIIDrIlZGEIYhglADIycccicCeQAAAQAACAACAAACAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-methyl-5-[oxo-[3-(trifluoromethyl)anilino]methyl]phenyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-4-oxo-7-(trifluoromethyl)-1<I>H</I>-quinoline-3-carboxamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-4-oxidanylidene-7-(trifluoromethyl)-1H-quinoline-3-carboxamide;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-keto-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-7-(trifluoromethyl)-1H-quinoline-3-carboxamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H17F6N3O3.C2HF3O2/c1-13-5-6-14(23(37)34-17-4-2-3-15(10-17)25(27,28)29)9-20(13)35-24(38)19-12-33-21-11-16(26(30,31)32)7-8-18(21)22(19)36;3-2(4,5)1(6)7/h2-12H,1H3,(H,33,36)(H,34,37)(H,35,38);(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
ZCHSQEBSZUMGTH-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
647.11027414

> <PUBCHEM_MOLECULAR_FORMULA>
C28H18F9N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
647.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C(=O)NC2=CC=CC(=C2)C(F)(F)F)NC(=O)C3=CNC4=C(C3=O)C=CC(=C4)C(F)(F)F.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)C(=O)NC2=CC=CC(=C2)C(F)(F)F)NC(=O)C3=CNC4=C(C3=O)C=CC(=C4)C(F)(F)F.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
647.11027414

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <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>
15  19  8
15  26  8
18  19  8
18  21  8
18  25  8
19  22  8
20  21  8
20  26  8
22  24  8
23  27  8
23  31  8
24  29  8
25  29  8
27  32  8
30  31  8
30  33  8
32  33  8
37  38  8
37  40  8
38  39  8
39  41  8
40  42  8
41  42  8

$$$$