56670988
  -OEChem-05052417282D

 56 58  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   -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
    5.5321   -2.5173    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
    4.6660    0.9827    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
    5.5321   -3.5173    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
    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
    6.3981   -4.0173    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    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
    2.9061    4.0173    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
    2.0000    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
    9.8622   -2.0173    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
    6.0690   -3.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -2.2073    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
    6.0881   -4.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -4.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -3.4804    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
    2.9132    1.3280    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
    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
    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
   10.3991   -2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 14  2  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 38  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  2  0  0  0  0
 16 22  1  0  0  0  0
 17 24  2  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 25  1  0  0  0  0
 20 45  1  0  0  0  0
 21 26  2  0  0  0  0
 21 46  1  0  0  0  0
 22 29  1  0  0  0  0
 23 27  1  0  0  0  0
 23 47  1  0  0  0  0
 24 28  1  0  0  0  0
 24 48  1  0  0  0  0
 25 30  2  0  0  0  0
 25 49  1  0  0  0  0
 26 30  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  2  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56670988

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
669

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADCjBmAQywIPAAACoAyVyVACCAAAhAgAIiIGYdIgIYDLAkbGUIAhglgDIyAcYiICOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-(3-methyl-2-oxo-1-quinoxalinyl)-1-oxoethyl]amino]-3-phenyl-N-propan-2-ylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[2-(3-methyl-2-oxoquinoxalin-1-yl)acetyl]amino]-3-phenyl-<I>N</I>-propan-2-ylpropanamide

> <PUBCHEM_IUPAC_NAME>
2-[[2-(3-methyl-2-oxoquinoxalin-1-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26N4O3/c1-15(2)24-22(29)19(13-17-9-5-4-6-10-17)26-21(28)14-27-20-12-8-7-11-18(20)25-16(3)23(27)30/h4-12,15,19H,13-14H2,1-3H3,(H,24,29)(H,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
PVXRFKDGDHSVFG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
406.20049070

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
406.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=CC=CC=C2N(C1=O)CC(=O)NC(CC3=CC=CC=C3)C(=O)NC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=CC=CC=C2N(C1=O)CC(=O)NC(CC3=CC=CC=C3)C(=O)NC(C)C

> <PUBCHEM_CACTVS_TPSA>
90.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.20049070

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
12  20  8
12  21  8
15  17  8
15  23  8
16  22  8
17  24  8
20  25  8
21  26  8
23  27  8
24  28  8
25  30  8
26  30  8
27  28  8
5  15  8
5  16  8
7  17  8
7  22  8
8  9  3

$$$$