53383425
  -OEChem-04262418002D

 65 69  0     1  0  0  0  0  0999 V2000
   10.2601    2.9214    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6261    4.2874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2601    4.6535    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0280    0.7874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300   -1.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    0.2874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1620   -0.7126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    2.2874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4887   -3.6844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949   -2.8796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2960    0.7874    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.5640    1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8941   -1.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6700    0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700    2.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0280    1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6979   -2.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5000   -3.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7601    3.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5841   -2.2495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4310   -2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9911   -1.7686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2180   -2.6155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0650   -2.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0650   -0.6565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8381    0.1904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9911   -0.0365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 38  1  0  0  0  0
  2 38  1  0  0  0  0
  3 38  1  0  0  0  0
  4 14  2  0  0  0  0
  5 20  2  0  0  0  0
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  6 20  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 41  1  0  0  0  0
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  8 16  1  0  0  0  0
  9 30  1  0  0  0  0
  9 37  1  0  0  0  0
  9 62  1  0  0  0  0
 10 32  1  0  0  0  0
 10 37  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 21  1  0  0  0  0
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 16 24  2  0  0  0  0
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 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 23  1  0  0  0  0
 21 25  2  0  0  0  0
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 31 36  2  0  0  0  0
 31 58  1  0  0  0  0
 32 36  1  0  0  0  0
 33 35  2  0  0  0  0
 33 59  1  0  0  0  0
 34 35  1  0  0  0  0
 34 60  1  0  0  0  0
 35 38  1  0  0  0  0
 36 61  1  0  0  0  0
 37 39  1  0  0  0  0
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 39 64  1  0  0  0  0
 39 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383425

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
956

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAAAAAAAAAAAAAAAAAAAWAAAAAwYMEAAAAAAFiB9AAAHwAQAAAADKjBnxQz0LfJkACoAydydACCgC2lEqAJmSG4dNiIaLLAnbGUIQholgLIyaccicCeSAAAQAAAACCQAACAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-tert-butyl-1-(2-methyl-3H-benzimidazole-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]-2H-quinoxaline-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-tert-butyl-1-[(2-methyl-3H-benzimidazol-5-yl)-oxomethyl]-3-[4-(trifluoromethyl)phenyl]-2H-quinoxaline-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-<I>tert</I>-butyl-1-(2-methyl-3<I>H</I>-benzimidazole-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]-2<I>H</I>-quinoxaline-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-tert-butyl-1-(2-methyl-3H-benzimidazole-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]-2H-quinoxaline-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-tert-butyl-1-[(2-methyl-3H-benzimidazol-5-yl)carbonyl]-3-[4-(trifluoromethyl)phenyl]-2H-quinoxaline-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-tert-butyl-1-(2-methyl-3H-benzimidazole-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]-2H-quinoxaline-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H26F3N5O2/c1-16-33-20-14-11-18(15-22(20)34-16)27(39)37-23-8-6-5-7-21(23)35-24(25(37)26(38)36-28(2,3)4)17-9-12-19(13-10-17)29(30,31)32/h5-15,25H,1-4H3,(H,33,34)(H,36,38)

> <PUBCHEM_IUPAC_INCHIKEY>
MBVWLEZJUFBQQM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
533.20385958

> <PUBCHEM_MOLECULAR_FORMULA>
C29H26F3N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
533.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=C(N1)C=C(C=C2)C(=O)N3C(C(=NC4=CC=CC=C43)C5=CC=C(C=C5)C(F)(F)F)C(=O)NC(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=C(N1)C=C(C=C2)C(=O)N3C(C(=NC4=CC=CC=C43)C5=CC=C(C=C5)C(F)(F)F)C(=O)NC(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
90.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
533.20385958

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  32  8
10  37  8
11  14  3
15  16  8
15  22  8
16  24  8
21  25  8
21  26  8
22  27  8
23  28  8
23  31  8
24  29  8
25  33  8
26  34  8
27  29  8
28  30  8
30  32  8
31  36  8
32  36  8
33  35  8
34  35  8
9  30  8
9  37  8

$$$$