53383252
  -OEChem-05072415432D

 66 71  0     1  0  0  0  0  0999 V2000
    8.1142    0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821   -1.4654    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
    7.7482   -0.8313    0.0000 N   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
    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
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    9.3359   -1.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2870   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3821    0.5346    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2482    0.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821    1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    5.5161   -0.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1142    1.5346    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
    2.8501    0.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9180   -1.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180   -2.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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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    9.5881    0.5440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7990    0.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4159   -1.9378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9036   -1.2666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9036   -0.3962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4159    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4382   -1.3683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821   -0.0854    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
    8.1142    0.9146    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
    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
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    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
  1 14  2  0  0  0  0
  2 19  2  0  0  0  0
  3 32  1  0  0  0  0
  3 38  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 48  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6 15  2  0  0  0  0
  6 17  1  0  0  0  0
  7 34  1  0  0  0  0
  7 37  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 39  1  0  0  0  0
  9 11  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 12  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 12  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
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 12 47  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 49  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  2  0  0  0  0
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 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 50  1  0  0  0  0
 21 27  2  0  0  0  0
 21 28  1  0  0  0  0
 22 26  1  0  0  0  0
 22 51  1  0  0  0  0
 23 29  1  0  0  0  0
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 30 32  1  0  0  0  0
 30 59  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 33 34  1  0  0  0  0
 33 60  1  0  0  0  0
 35 36  2  0  0  0  0
 35 61  1  0  0  0  0
 36 37  1  0  0  0  0
 36 62  1  0  0  0  0
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 38 65  1  0  0  0  0
 38 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383252

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
878

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAYAAAAA8YMECAAAAAACx9AAAHgAQAAAADCzBngY+xvPIFACoAzV3VACCiCA1IiAI2KG+fNgMZvLEtbuUMShk1hHI6YeYyeCeKAACAAACACBQAAQAAAQAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H28N4O3/c1-38-24-15-12-20(13-16-24)28-29(30(36)33-23-8-2-3-9-23)35(27-11-5-4-10-26(27)34-28)31(37)22-14-17-25-21(19-22)7-6-18-32-25/h4-7,10-19,23,29H,2-3,8-9H2,1H3,(H,33,36)

> <PUBCHEM_IUPAC_INCHIKEY>
BHJPKIFTURBXBN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
504.21614077

> <PUBCHEM_MOLECULAR_FORMULA>
C31H28N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
504.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=NC3=CC=CC=C3N(C2C(=O)NC4CCCC4)C(=O)C5=CC6=C(C=C5)N=CC=C6

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=NC3=CC=CC=C3N(C2C(=O)NC4CCCC4)C(=O)C5=CC6=C(C=C5)N=CC=C6

> <PUBCHEM_CACTVS_TPSA>
83.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
504.21614077

> <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>
13  14  3
16  17  8
16  20  8
17  22  8
18  23  8
18  24  8
20  25  8
21  27  8
21  28  8
22  26  8
23  29  8
24  30  8
25  26  8
27  31  8
28  33  8
29  32  8
30  32  8
31  34  8
31  35  8
33  34  8
35  36  8
36  37  8
7  34  8
7  37  8

$$$$