53383337
  -OEChem-05052413022D

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    6.3981    0.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026    3.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.3318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.1682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.3318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.6682    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.8000   -1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8000    1.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6069   -2.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9061    0.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069   -3.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1069   -1.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    0.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6069   -2.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4808    3.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.3582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7580   -2.6313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8970   -3.8442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440   -4.0712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709   -3.2242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709   -1.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240   -1.2652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 20  1  0  0  0  0
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  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 35  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 17  2  0  0  0  0
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 13 37  1  0  0  0  0
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 16 21  1  0  0  0  0
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 25 30  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53383337

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
791

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASJAAAAwYIAAAAAAAEiB/AAAHgAQAAAADKzhmAYyxsPABECoA61y1ASCCAAlIgAIiAGufNgOZr7MtbuXOSjm9hHY6YeY2aOeAAAAAAAIACAAAAAAABAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(benzofuran-2-yl)-N-tert-butyl-2-[3-(2-furyl)-2-oxo-quinoxalin-1-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-benzofuranyl)-N-tert-butyl-2-[3-(2-furanyl)-2-oxo-1-quinoxalinyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1-benzofuran-2-yl)-<I>N</I>-<I>tert</I>-butyl-2-[3-(furan-2-yl)-2-oxoquinoxalin-1-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-(1-benzofuran-2-yl)-N-tert-butyl-2-[3-(furan-2-yl)-2-oxoquinoxalin-1-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1-benzofuran-2-yl)-N-tert-butyl-2-[3-(furan-2-yl)-2-oxidanylidene-quinoxalin-1-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(benzofuran-2-yl)-N-tert-butyl-2-[3-(2-furyl)-2-keto-quinoxalin-1-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H23N3O4/c1-26(2,3)28-24(30)23(21-15-16-9-4-7-12-19(16)33-21)29-18-11-6-5-10-17(18)27-22(25(29)31)20-13-8-14-32-20/h4-15,23H,1-3H3,(H,28,30)

> <PUBCHEM_IUPAC_INCHIKEY>
ZERBMZGAPGHQGE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
441.16885622

> <PUBCHEM_MOLECULAR_FORMULA>
C26H23N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
441.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)NC(=O)C(C1=CC2=CC=CC=C2O1)N3C4=CC=CC=C4N=C(C3=O)C5=CC=CO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)NC(=O)C(C1=CC2=CC=CC=C2O1)N3C4=CC=CC=C4N=C(C3=O)C5=CC=CO5

> <PUBCHEM_CACTVS_TPSA>
88

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.16885622

> <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>
1  11  8
1  20  8
11  17  8
12  18  8
12  22  8
16  21  8
17  19  8
18  23  8
19  20  8
19  24  8
20  25  8
22  27  8
23  28  8
24  29  8
25  30  8
26  31  8
27  28  8
29  30  8
31  32  8
32  33  8
4  26  8
4  33  8
5  12  8
5  16  8
7  18  8
7  21  8
8  10  3

$$$$