17418097
  -OEChem-05082405542D

 55 58  0     0  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    5.7500    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   -3.2500    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
    5.5321   -1.2500    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
    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
    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
    7.2641    1.7500    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
    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
    8.1301    3.2500    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
    5.5321   -6.2500    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
    8.9962    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.7500    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
    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
    6.1426   -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
    6.6101   -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
    6.1860    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
    2.9132    0.9046    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
    6.7272    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    3.3577    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
    5.5321   -6.8700    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
    6.7272    4.4400    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
    8.1301    6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 19  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  2  0  0  0  0
  4 13  1  0  0  0  0
  5 19  1  0  0  0  0
  5 23  1  0  0  0  0
  5 46  1  0  0  0  0
  6 29  1  0  0  0  0
  6 31  2  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  2  0  0  0  0
  9 15  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  2  0  0  0  0
 14 19  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 24  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  2  0  0  0  0
 22 45  1  0  0  0  0
 23 27  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  2  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17418097

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
643

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACB0AAAHgAQAAAADAjBmgQ8wJPIEACoAzV3VACCgCAxAiAI2KE4dJgIYPLA0ZGUIAhglgDIyAcYg4AOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]-N-(3-pyridylmethyl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[3-oxo-4-(2-phenylethyl)-2-quinoxalinyl]-N-(3-pyridinylmethyl)propanamide

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-keto-4-phenethyl-quinoxalin-2-yl)-N-(3-pyridylmethyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H24N4O2/c30-24(27-18-20-9-6-15-26-17-20)13-12-22-25(31)29(16-14-19-7-2-1-3-8-19)23-11-5-4-10-21(23)28-22/h1-11,15,17H,12-14,16,18H2,(H,27,30)

> <PUBCHEM_IUPAC_INCHIKEY>
JBNAZEDDUOJYLR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
412.18992602

> <PUBCHEM_MOLECULAR_FORMULA>
C25H24N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
412.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCN2C3=CC=CC=C3N=C(C2=O)CCC(=O)NCC4=CN=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CCN2C3=CC=CC=C3N=C(C2=O)CCC(=O)NCC4=CN=CC=C4

> <PUBCHEM_CACTVS_TPSA>
74.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.18992602

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
10  11  8
13  17  8
15  21  8
15  22  8
16  18  8
17  20  8
18  20  8
21  24  8
22  25  8
24  26  8
25  26  8
27  28  8
27  29  8
28  30  8
3  11  8
3  8  8
30  31  8
4  10  8
4  13  8
6  29  8
6  31  8
8  13  8
8  16  8

$$$$