46266408
  -OEChem-05082414472D

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    8.0622   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702   -0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7942    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9282    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284   -0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284    1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    4.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    4.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6200   -5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 21  2  0  0  0  0
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 11 16  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
46266408

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
807

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgAQAAAADAzBmAYyxoPABACoAyVyVACCCAAhIgAIiAGufJgMZrLEtbuUMChk1hHI6Ae8yMCOCEACAAACACAQgAQAAAQAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H26N4O4/c1-4-24(32)29-21-14-9-17(2)15-20(21)26-27(34)31(23-8-6-5-7-22(23)30-26)16-25(33)28-18-10-12-19(35-3)13-11-18/h5-15H,4,16H2,1-3H3,(H,28,33)(H,29,32)

> <PUBCHEM_IUPAC_INCHIKEY>
ADSJDXPGHKOHHW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
470.19540532

> <PUBCHEM_MOLECULAR_FORMULA>
C27H26N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
470.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)NC1=C(C=C(C=C1)C)C2=NC3=CC=CC=C3N(C2=O)CC(=O)NC4=CC=C(C=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)NC1=C(C=C(C=C1)C)C2=NC3=CC=CC=C3N(C2=O)CC(=O)NC4=CC=C(C=C4)OC

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
470.19540532

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  12  8
11  15  8
11  16  8
13  19  8
15  20  8
16  18  8
17  23  8
18  22  8
19  24  8
20  22  8
23  24  8
27  29  8
27  30  8
29  32  8
30  33  8
32  34  8
33  34  8
5  12  8
5  9  8
6  10  8
6  13  8
9  13  8
9  17  8

$$$$