20894977
  -OEChem-04252423222D

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    3.7320   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7981    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113   -1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1350   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623   -0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623    1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3100   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 15  2  0  0  0  0
  3 32  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  2  0  0  0  0
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  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
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  7 46  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
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  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
20894977

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
782

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgAQAAAADAjBmAQywIPAAACoAyVyVACCAAAhAgAIiAGodJgIYLLAlbGUIAhglgDIyAcciICOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[4-[2-(2-ethylanilino)-2-oxo-ethyl]-3-oxo-quinoxalin-2-yl]phenyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[4-[2-(2-ethylanilino)-2-oxoethyl]-3-oxo-2-quinoxalinyl]phenyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[4-[2-(2-ethylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]phenyl]propanamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[4-[2-(2-ethylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]phenyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[4-[2-[(2-ethylphenyl)amino]-2-oxidanylidene-ethyl]-3-oxidanylidene-quinoxalin-2-yl]phenyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[4-[2-(2-ethylanilino)-2-keto-ethyl]-3-keto-quinoxalin-2-yl]phenyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H26N4O3/c1-3-18-11-5-7-13-20(18)28-25(33)17-31-23-16-10-9-15-22(23)30-26(27(31)34)19-12-6-8-14-21(19)29-24(32)4-2/h5-16H,3-4,17H2,1-2H3,(H,28,33)(H,29,32)

> <PUBCHEM_IUPAC_INCHIKEY>
MVDPMMUYMJAACZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
454.20049070

> <PUBCHEM_MOLECULAR_FORMULA>
C27H26N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
454.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=CC=C1NC(=O)CN2C3=CC=CC=C3N=C(C2=O)C4=CC=CC=C4NC(=O)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=CC=C1NC(=O)CN2C3=CC=CC=C3N=C(C2=O)C4=CC=CC=C4NC(=O)CC

> <PUBCHEM_CACTVS_TPSA>
90.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
454.20049070

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  11  8
12  17  8
13  16  8
13  20  8
14  21  8
16  24  8
17  23  8
18  19  8
18  25  8
19  26  8
20  27  8
21  23  8
24  28  8
25  30  8
26  31  8
27  28  8
30  31  8
4  11  8
4  8  8
5  10  8
5  12  8
8  12  8
8  14  8

$$$$