56674444
  -OEChem-05142411372D

 56 59  0     1  0  0  0  0  0999 V2000
    6.3981    1.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2673    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2641    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    4.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    4.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    4.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    0.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    0.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    1.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540    1.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -0.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -1.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    5.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    4.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    4.1957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    5.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    5.2696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -2.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -2.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -4.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -5.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 39  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 28  1  0  0  0  0
  6 43  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  2  0  0  0  0
  8 31  1  0  0  0  0
  8 33  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  2  0  0  0  0
 16 22  2  0  0  0  0
 17 18  1  0  0  0  0
 18 27  1  0  0  0  0
 19 23  1  0  0  0  0
 19 40  1  0  0  0  0
 20 25  1  0  0  0  0
 20 41  1  0  0  0  0
 21 26  2  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 29  2  0  0  0  0
 25 47  1  0  0  0  0
 26 29  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 52  1  0  0  0  0
 30 32  2  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 32 33  1  0  0  0  0
 32 55  1  0  0  0  0
 33 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56674444

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
748

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACB0AAAHgAQAAAADCjBmgQ+wJPIEACoAzV3VACCgCAxEiAI2KG4dJgIYPLAkbGUIAhglgDIyAcYiICOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H23N5O3/c1-17-25(33)30(22-12-6-5-11-20(22)27-17)16-23(31)29-21(14-18-8-3-2-4-9-18)24(32)28-19-10-7-13-26-15-19/h2-13,15,21H,14,16H2,1H3,(H,28,32)(H,29,31)

> <PUBCHEM_IUPAC_INCHIKEY>
PBFATXRYSNBSSV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
441.18008961

> <PUBCHEM_MOLECULAR_FORMULA>
C25H23N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
441.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=CC=CC=C2N(C1=O)CC(=O)NC(CC3=CC=CC=C3)C(=O)NC4=CN=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=CC=CC=C2N(C1=O)CC(=O)NC(CC3=CC=CC=C3)C(=O)NC4=CN=CC=C4

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.18008961

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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
14  16  8
14  19  8
16  22  8
17  18  8
19  23  8
20  25  8
21  26  8
22  24  8
23  24  8
25  29  8
26  29  8
28  30  8
28  31  8
30  32  8
32  33  8
5  14  8
5  17  8
7  16  8
7  18  8
8  31  8
8  33  8
9  10  3

$$$$