53383133
  -OEChem-05072405042D

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    6.3981    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9340   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340   -3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340   -1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9709   -3.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709   -1.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240   -1.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -2.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8010   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7501   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 15  2  0  0  0  0
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  3 33  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
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  5  9  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53383133

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
729

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgAQAAAADKzBmAYyxoPABACoAyVyVACCCAAhIgAIiAGufJgMZrLEtbuUMChk1hHI6AeY2IOOIAAAAAAAACBAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-tert-butyl-2-(4-methoxyphenyl)-2-(2-oxo-3-phenyl-quinoxalin-1-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-tert-butyl-2-(4-methoxyphenyl)-2-(2-oxo-3-phenyl-1-quinoxalinyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-<I>tert</I>-butyl-2-(4-methoxyphenyl)-2-(2-oxo-3-phenylquinoxalin-1-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-tert-butyl-2-(4-methoxyphenyl)-2-(2-oxo-3-phenylquinoxalin-1-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-tert-butyl-2-(4-methoxyphenyl)-2-(2-oxidanylidene-3-phenyl-quinoxalin-1-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-tert-butyl-2-(2-keto-3-phenyl-quinoxalin-1-yl)-2-(4-methoxyphenyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H27N3O3/c1-27(2,3)29-25(31)24(19-14-16-20(33-4)17-15-19)30-22-13-9-8-12-21(22)28-23(26(30)32)18-10-6-5-7-11-18/h5-17,24H,1-4H3,(H,29,31)

> <PUBCHEM_IUPAC_INCHIKEY>
KADJTQXLXQXLII-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
441.20524173

> <PUBCHEM_MOLECULAR_FORMULA>
C27H27N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
441.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)NC(=O)C(C1=CC=C(C=C1)OC)N2C3=CC=CC=C3N=C(C2=O)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)NC(=O)C(C1=CC=C(C=C1)OC)N2C3=CC=CC=C3N=C(C2=O)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
71

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.20524173

> <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>
10  18  8
10  19  8
11  16  8
11  20  8
15  17  8
16  21  8
18  23  8
19  24  8
20  25  8
21  27  8
22  28  8
22  29  8
23  26  8
24  26  8
25  27  8
28  30  8
29  31  8
30  32  8
31  32  8
4  11  8
4  15  8
6  16  8
6  17  8
7  9  3

$$$$