53383423
  -OEChem-05112408592D

 65 69  0     1  0  0  0  0  0999 V2000
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    6.0161   -1.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8462    3.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161    0.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2482   -0.9654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161    2.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -2.9722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821    0.5346    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.3821    1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6501    0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9802   -1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6142   -2.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6142   -0.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7561    2.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2482    3.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1142    1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501    0.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6501   -2.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1142    3.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9802    2.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9180   -2.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180   -1.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001   -4.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021   -4.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8462    4.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2902   -1.4284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0772   -2.0214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042   -2.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1511   -2.6414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1511   -0.9093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9242   -0.0624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0772   -0.2893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    2.6892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7112    3.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1142    0.9146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143    0.2017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143    1.8675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870   -2.7754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -0.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3811   -1.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3406   -4.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045   -5.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -4.3217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4662    4.5346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8462    5.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2262    4.5346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 17  2  0  0  0  0
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  3 37  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
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  5 39  1  0  0  0  0
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  7 36  2  0  0  0  0
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  8 11  1  0  0  0  0
  8 38  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 21  2  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
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 15 43  1  0  0  0  0
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 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 20  1  0  0  0  0
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 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 49  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 25  1  0  0  0  0
 21 50  1  0  0  0  0
 22 29  1  0  0  0  0
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 26 28  1  0  0  0  0
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 29 31  2  0  0  0  0
 29 57  1  0  0  0  0
 30 31  1  0  0  0  0
 30 58  1  0  0  0  0
 32 33  1  0  0  0  0
 33 59  1  0  0  0  0
 34 35  2  0  0  0  0
 34 60  1  0  0  0  0
 35 36  1  0  0  0  0
 35 61  1  0  0  0  0
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 37 64  1  0  0  0  0
 37 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383423

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
859

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YMECAAAAAACx9AAAHgAQAAAADKzBngY+xvPIFACoAzV3VACCiCA1IiAI2CG+fNgMZvLEtbuUMShk1hHI6YeYyeCeKAACAAACACBQAAQAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-tert-butyl-3-(4-methoxyphenyl)-1-(quinoline-6-carbonyl)-2H-quinoxaline-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-tert-butyl-3-(4-methoxyphenyl)-1-[oxo(6-quinolinyl)methyl]-2H-quinoxaline-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-<I>tert</I>-butyl-3-(4-methoxyphenyl)-1-(quinoline-6-carbonyl)-2<I>H</I>-quinoxaline-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-tert-butyl-3-(4-methoxyphenyl)-1-(quinoline-6-carbonyl)-2H-quinoxaline-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-tert-butyl-3-(4-methoxyphenyl)-1-quinolin-6-ylcarbonyl-2H-quinoxaline-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-tert-butyl-3-(4-methoxyphenyl)-1-(quinoline-6-carbonyl)-2H-quinoxaline-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H28N4O3/c1-30(2,3)33-28(35)27-26(19-11-14-22(37-4)15-12-19)32-24-9-5-6-10-25(24)34(27)29(36)21-13-16-23-20(18-21)8-7-17-31-23/h5-18,27H,1-4H3,(H,33,35)

> <PUBCHEM_IUPAC_INCHIKEY>
JOOZZEHPIHXSRR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
492.21614077

> <PUBCHEM_MOLECULAR_FORMULA>
C30H28N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
492.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)NC(=O)C1C(=NC2=CC=CC=C2N1C(=O)C3=CC4=C(C=C3)N=CC=C4)C5=CC=C(C=C5)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)NC(=O)C1C(=NC2=CC=CC=C2N1C(=O)C3=CC4=C(C=C3)N=CC=C4)C5=CC=C(C=C5)OC

> <PUBCHEM_CACTVS_TPSA>
83.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
492.21614077

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
12  13  8
12  19  8
13  21  8
18  22  8
18  23  8
19  24  8
20  26  8
20  27  8
21  25  8
22  29  8
23  30  8
24  25  8
26  28  8
27  33  8
28  32  8
28  34  8
29  31  8
30  31  8
32  33  8
34  35  8
35  36  8
7  32  8
7  36  8
8  11  3

$$$$