46367586
  -OEChem-04232413092D

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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
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0622    2.7500    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
    6.3301    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.2500    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
    9.7942    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    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
    4.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.5773   -0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773    2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.6300    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
    8.9282    3.8700    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
    3.1284    1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.4400    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
    6.9501    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    4.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    3.7131    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
    5.1350   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3291   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 20  2  0  0  0  0
  3 21  2  0  0  0  0
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  4 35  1  0  0  0  0
  5  9  1  0  0  0  0
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  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  7 42  1  0  0  0  0
  8 20  1  0  0  0  0
  8 29  1  0  0  0  0
  8 54  1  0  0  0  0
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  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  2  0  0  0  0
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 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
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 16 23  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 39  1  0  0  0  0
 18 24  1  0  0  0  0
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 19 41  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
46367586

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
805

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgAQAAAADQzBmAYyxoPABACoAyVyVACCCAAhIgAIiAGufJgMZrLEtbuUMChk1hHI6Ae8yICOAEAAAAACACAAgAAAAAQAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H26N4O4/c1-17(2)26(33)30-21-9-5-4-8-20(21)25-27(34)31(23-11-7-6-10-22(23)29-25)16-24(32)28-18-12-14-19(35-3)15-13-18/h4-15,17H,16H2,1-3H3,(H,28,32)(H,30,33)

> <PUBCHEM_IUPAC_INCHIKEY>
RSMOZHGNWFAEAF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
470.19540532

> <PUBCHEM_MOLECULAR_FORMULA>
C27H26N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
470.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=O)NC1=CC=CC=C1C2=NC3=CC=CC=C3N(C2=O)CC(=O)NC4=CC=C(C=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(=O)NC1=CC=CC=C1C2=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  11  8
12  15  8
12  19  8
14  18  8
15  22  8
16  23  8
18  24  8
19  25  8
22  26  8
23  24  8
25  26  8
29  30  8
29  31  8
30  32  8
31  33  8
32  34  8
33  34  8
5  11  8
5  9  8
6  10  8
6  14  8
9  14  8
9  16  8

$$$$