53383325
  -OEChem-05042407252D

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    7.3007    3.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3512    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.5981   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1097    2.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    2.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1350   -2.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113   -0.0058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113    3.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5991   -0.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623    0.8159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623    2.4817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5310    4.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 32  1  0  0  0  0
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  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
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 10 39  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
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 12 19  2  0  0  0  0
 14 16  1  0  0  0  0
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 19 28  1  0  0  0  0
 19 43  1  0  0  0  0
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 21 29  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53383325

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
891

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAASAAAAAwYMEAAAAAAACB1AAAHwAQAAAADCzhmBYyxIPABECoA61y1ASCCAAlIgAIiAGufNgMZr7MtbuWOSjm9hHI6YeYyMCOQAACAAACACCAAAQAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2,6-dimethylphenyl)-2-[3-(2-furyl)-2-oxo-quinoxalin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2,6-dimethylphenyl)-2-[3-(2-furanyl)-2-oxo-1-quinoxalinyl]-2-[4-(trifluoromethyl)phenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2,6-dimethylphenyl)-2-[3-(furan-2-yl)-2-oxoquinoxalin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-(2,6-dimethylphenyl)-2-[3-(furan-2-yl)-2-oxoquinoxalin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2,6-dimethylphenyl)-2-[3-(furan-2-yl)-2-oxidanylidene-quinoxalin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2,6-dimethylphenyl)-2-[3-(2-furyl)-2-keto-quinoxalin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H22F3N3O3/c1-17-7-5-8-18(2)24(17)34-27(36)26(19-12-14-20(15-13-19)29(30,31)32)35-22-10-4-3-9-21(22)33-25(28(35)37)23-11-6-16-38-23/h3-16,26H,1-2H3,(H,34,36)

> <PUBCHEM_IUPAC_INCHIKEY>
FELLIWPCCGBPGA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
517.16132606

> <PUBCHEM_MOLECULAR_FORMULA>
C29H22F3N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
517.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CC=C1)C)NC(=O)C(C2=CC=C(C=C2)C(F)(F)F)N3C4=CC=CC=C4N=C(C3=O)C5=CC=CO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=CC=C1)C)NC(=O)C(C2=CC=C(C=C2)C(F)(F)F)N3C4=CC=CC=C4N=C(C3=O)C5=CC=CO5

> <PUBCHEM_CACTVS_TPSA>
74.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
517.16132606

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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  13  3
11  17  8
11  18  8
12  15  8
12  19  8
14  16  8
15  21  8
17  22  8
18  23  8
19  28  8
20  25  8
20  26  8
21  29  8
22  24  8
23  24  8
25  30  8
26  31  8
27  35  8
28  29  8
30  36  8
31  36  8
35  37  8
37  38  8
6  27  8
6  38  8
7  12  8
7  14  8
9  15  8
9  16  8

$$$$