53383334
  -OEChem-04252404242D

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    7.1962    0.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007    3.6433    0.0000 O   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    0.6488    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
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    3.7320   -3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301    2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7041    0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7041    2.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1097    2.2420    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
    8.2788    3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.3763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.3763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.7686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.4589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -4.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -4.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    7.1962   -2.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2623    0.8159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2623    2.4817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2386    1.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3954    2.9204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    4.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 15  2  0  0  0  0
  3 18  2  0  0  0  0
  4 27  1  0  0  0  0
  4 33  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 45  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
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 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 46  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
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 17 23  2  0  0  0  0
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 19 24  2  0  0  0  0
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 21 26  1  0  0  0  0
 21 47  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 48  1  0  0  0  0
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 25 29  1  0  0  0  0
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 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383334

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
753

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAASAAAAAwYMEAAAAAAACB0AAAHwAQAAAADCzhmA4wxIPABECoA61y1ASCCAAlIgAIiIGufNgMZr7MtbuWOSjm9hHI6YeYyICOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-cyclohexyl-2-(2-fluorophenyl)-2-[3-(2-furyl)-2-oxo-quinoxalin-1-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-cyclohexyl-2-(2-fluorophenyl)-2-[3-(2-furanyl)-2-oxo-1-quinoxalinyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-cyclohexyl-2-(2-fluorophenyl)-2-[3-(furan-2-yl)-2-oxoquinoxalin-1-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-cyclohexyl-2-(2-fluorophenyl)-2-[3-(furan-2-yl)-2-oxoquinoxalin-1-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-cyclohexyl-2-(2-fluorophenyl)-2-[3-(furan-2-yl)-2-oxidanylidene-quinoxalin-1-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-cyclohexyl-2-(2-fluorophenyl)-2-[3-(2-furyl)-2-keto-quinoxalin-1-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H24FN3O3/c27-19-12-5-4-11-18(19)24(25(31)28-17-9-2-1-3-10-17)30-21-14-7-6-13-20(21)29-23(26(30)32)22-15-8-16-33-22/h4-8,11-17,24H,1-3,9-10H2,(H,28,31)

> <PUBCHEM_IUPAC_INCHIKEY>
CPSOQYORCQMPAY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
445.18016980

> <PUBCHEM_MOLECULAR_FORMULA>
C26H24FN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
445.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)NC(=O)C(C2=CC=CC=C2F)N3C4=CC=CC=C4N=C(C3=O)C5=CC=CO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)NC(=O)C(C2=CC=CC=C2F)N3C4=CC=CC=C4N=C(C3=O)C5=CC=CO5

> <PUBCHEM_CACTVS_TPSA>
74.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
445.18016980

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
14  15  3
16  20  8
16  21  8
17  19  8
17  23  8
18  22  8
19  24  8
20  25  8
21  26  8
23  28  8
24  30  8
25  29  8
26  29  8
27  31  8
28  30  8
31  32  8
32  33  8
4  27  8
4  33  8
6  17  8
6  18  8
7  19  8
7  22  8

$$$$