40798966
  -OEChem-04252405432D

 58 61  0     1  0  0  0  0  0999 V2000
    6.3981   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6862    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 18  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  2  0  0  0  0
  4 13  1  0  0  0  0
 17  5  1  1  0  0  0
  5 18  1  0  0  0  0
  5 44  1  0  0  0  0
  6 22  1  0  0  0  0
  6 31  2  0  0  0  0
  7 11  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 13 19  2  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 23  2  0  0  0  0
 15 24  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 17 22  1  0  0  0  0
 17 25  1  0  0  0  0
 17 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  2  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 28  2  0  0  0  0
 23 26  1  0  0  0  0
 23 47  1  0  0  0  0
 24 27  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 29  2  0  0  0  0
 26 52  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 32  2  0  0  0  0
 30 56  1  0  0  0  0
 31 32  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40798966

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
673

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACB0AAAHgAQAAAADCjBngQ+wJPIEACoAzV3VACCgCAxAiAI2KE4dJgIYPLAkZGUIAhglgDIyAcYg4AOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]-N-[(1R)-1-(2-pyridyl)ethyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[3-oxo-4-(2-phenylethyl)-2-quinoxalinyl]-N-[(1R)-1-(2-pyridinyl)ethyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]-<I>N</I>-[(1<I>R</I>)-1-pyridin-2-ylethyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]-N-[(1R)-1-pyridin-2-ylethyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[3-oxidanylidene-4-(2-phenylethyl)quinoxalin-2-yl]-N-[(1R)-1-pyridin-2-ylethyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-keto-4-phenethyl-quinoxalin-2-yl)-N-[(1R)-1-(2-pyridyl)ethyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H26N4O2/c1-19(21-11-7-8-17-27-21)28-25(31)15-14-23-26(32)30(18-16-20-9-3-2-4-10-20)24-13-6-5-12-22(24)29-23/h2-13,17,19H,14-16,18H2,1H3,(H,28,31)/t19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LHZXBQJHERRJQA-LJQANCHMSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
426.20557608

> <PUBCHEM_MOLECULAR_FORMULA>
C26H26N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
426.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CC=N1)NC(=O)CCC2=NC3=CC=CC=C3N(C2=O)CCC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](C1=CC=CC=N1)NC(=O)CCC2=NC3=CC=CC=C3N(C2=O)CCC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
74.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.20557608

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
13  19  8
15  23  8
15  24  8
16  20  8
19  21  8
20  21  8
22  28  8
23  26  8
24  27  8
26  29  8
27  29  8
28  30  8
3  12  8
3  8  8
30  32  8
31  32  8
4  13  8
4  9  8
17  5  5
6  22  8
6  31  8
8  13  8
8  16  8
9  12  8

$$$$