56660897
  -OEChem-04182423162D

 59 61  0     1  0  0  0  0  0999 V2000
    7.2641   -2.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0173    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2641   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626   -0.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656   -0.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -0.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    1.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540    0.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -4.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -3.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -1.5424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675   -1.5424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -3.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -4.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760   -4.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -1.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -2.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -3.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -0.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    4.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    3.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    4.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    4.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 15  2  0  0  0  0
  3 19  2  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 35  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 21  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 22  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 16 20  1  0  0  0  0
 16 24  2  0  0  0  0
 17 25  1  0  0  0  0
 17 42  1  0  0  0  0
 18 26  2  0  0  0  0
 18 43  1  0  0  0  0
 19 23  1  0  0  0  0
 20 27  2  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
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 22 49  1  0  0  0  0
 23 31  1  0  0  0  0
 24 29  1  0  0  0  0
 24 50  1  0  0  0  0
 25 28  2  0  0  0  0
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 26 28  1  0  0  0  0
 26 52  1  0  0  0  0
 27 30  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  2  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56660897

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
682

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADCjBmAQywIPAAACoAyVyVACCAAAhAgAIiIGYdIgIYDLAkbGUIAhglgDIyAcYiICOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N,N-diethyl-2-[[2-(3-methyl-2-oxo-quinoxalin-1-yl)acetyl]amino]-3-phenyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N,N-diethyl-2-[[2-(3-methyl-2-oxo-1-quinoxalinyl)-1-oxoethyl]amino]-3-phenylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>,<I>N</I>-diethyl-2-[[2-(3-methyl-2-oxoquinoxalin-1-yl)acetyl]amino]-3-phenylpropanamide

> <PUBCHEM_IUPAC_NAME>
N,N-diethyl-2-[[2-(3-methyl-2-oxoquinoxalin-1-yl)acetyl]amino]-3-phenylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N-diethyl-2-[2-(3-methyl-2-oxidanylidene-quinoxalin-1-yl)ethanoylamino]-3-phenyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N,N-diethyl-2-[[2-(2-keto-3-methyl-quinoxalin-1-yl)acetyl]amino]-3-phenyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H28N4O3/c1-4-27(5-2)24(31)20(15-18-11-7-6-8-12-18)26-22(29)16-28-21-14-10-9-13-19(21)25-17(3)23(28)30/h6-14,20H,4-5,15-16H2,1-3H3,(H,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
URNYTFMHOBGYHV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
420.21614077

> <PUBCHEM_MOLECULAR_FORMULA>
C24H28N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
420.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)C(=O)C(CC1=CC=CC=C1)NC(=O)CN2C3=CC=CC=C3N=C(C2=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)C(=O)C(CC1=CC=CC=C1)NC(=O)CN2C3=CC=CC=C3N=C(C2=O)C

> <PUBCHEM_CACTVS_TPSA>
82.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.21614077

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
11  17  8
11  18  8
16  20  8
16  24  8
17  25  8
18  26  8
19  23  8
20  27  8
24  29  8
25  28  8
26  28  8
27  30  8
29  30  8
6  16  8
6  19  8
7  20  8
7  23  8
8  9  3

$$$$