20894968
  -OEChem-04242420532D

 57 60  0     0  0  0  0  0  0999 V2000
    8.0622   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    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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    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9282    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9282    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773   -1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773    1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284   -0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284    1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 17  2  0  0  0  0
  3 25  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 23  1  0  0  0  0
  6 42  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  7 43  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
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 13 15  1  0  0  0  0
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 16 20  1  0  0  0  0
 16 37  1  0  0  0  0
 18 22  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
20894968

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
759

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgAQAAAADAjBmAQywIPAAACoAyVyVACCAAAhAgAIiAGodJgIYLLAlbGUIAhglgDIyAcciICOCAAAAAACACAQAAAAAAQAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H24N4O3/c1-3-23(31)28-20-9-5-4-8-19(20)25-26(33)30(22-11-7-6-10-21(22)29-25)16-24(32)27-18-14-12-17(2)13-15-18/h4-15H,3,16H2,1-2H3,(H,27,32)(H,28,31)

> <PUBCHEM_IUPAC_INCHIKEY>
GECVROASHSJAPD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
440.18484064

> <PUBCHEM_MOLECULAR_FORMULA>
C26H24N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
440.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)NC1=CC=CC=C1C2=NC3=CC=CC=C3N(C2=O)CC(=O)NC4=CC=C(C=C4)C

> <PUBCHEM_CACTVS_TPSA>
90.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.18484064

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
12  16  8
13  15  8
13  18  8
14  19  8
15  21  8
16  20  8
18  22  8
19  20  8
21  24  8
22  24  8
23  26  8
23  27  8
26  30  8
27  31  8
29  30  8
29  31  8
4  11  8
4  8  8
5  12  8
5  9  8
8  12  8
8  14  8
9  11  8

$$$$