53383326
  -OEChem-05132408372D

 58 62  0     1  0  0  0  0  0999 V2000
    3.7320   -0.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    9.7942   -2.8512    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
    4.5981    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.7320   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962   -0.3512    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
    2.8660   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    1.1280    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
    8.0622   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    2.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.8512    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
    2.8660   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8512    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
    8.1097    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
    8.9282   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.7932   -2.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2688    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
    2.2623    0.8159    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
    8.5991   -0.5412    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
    2.8660   -4.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -4.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -3.3143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6612    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
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 22  1  0  0  0  0
  3 35  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 38  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 36  3  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 37  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 24  1  0  0  0  0
 17 40  1  0  0  0  0
 18 25  2  0  0  0  0
 18 41  1  0  0  0  0
 19 26  1  0  0  0  0
 19 42  1  0  0  0  0
 20 28  1  0  0  0  0
 20 30  1  0  0  0  0
 21 29  2  0  0  0  0
 21 31  1  0  0  0  0
 22 33  2  0  0  0  0
 23 26  2  0  0  0  0
 23 43  1  0  0  0  0
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 25 27  1  0  0  0  0
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 27 36  1  0  0  0  0
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 29 32  1  0  0  0  0
 29 48  1  0  0  0  0
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 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
 33 34  1  0  0  0  0
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 34 57  1  0  0  0  0
 35 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383326

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
891

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAASAAAAAwYMEAAAAAAACB1AAAHgAQAAAADCzhmAYyxIPABEC4B61y1ASiCAAlIgAIiAGufNgM5r7MtbuWOSjm9hHI6Y+YyMCOQAACAAACACCAAAQAAAQAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H22N4O3/c1-18-7-5-8-19(2)25(18)32-28(34)27(21-14-12-20(17-30)13-15-21)33-23-10-4-3-9-22(23)31-26(29(33)35)24-11-6-16-36-24/h3-16,27H,1-2H3,(H,32,34)

> <PUBCHEM_IUPAC_INCHIKEY>
GZFMOWKBRBWABR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
474.16919058

> <PUBCHEM_MOLECULAR_FORMULA>
C29H22N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
474.5

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

> <PUBCHEM_CACTVS_TPSA>
98.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
474.16919058

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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  17  8
10  18  8
12  14  8
13  19  8
15  23  8
16  20  8
16  21  8
17  24  8
18  25  8
19  26  8
20  28  8
21  29  8
22  33  8
23  26  8
24  27  8
25  27  8
28  32  8
29  32  8
3  22  8
3  35  8
33  34  8
34  35  8
4  12  8
4  9  8
6  13  8
6  14  8
8  11  3
9  13  8
9  15  8

$$$$