53383493
  -OEChem-05102421122D

 52 57  0     1  0  0  0  0  0999 V2000
    6.3981    0.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.0320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6351   -2.4568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398   -1.0629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.0320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.4680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.9680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5321   -1.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8000    1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6069   -2.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069   -1.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -0.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069   -3.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1069   -1.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -1.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1069   -3.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069   -2.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030   -0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1736   -2.8708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.6226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -0.3480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.6866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7969   -4.0689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.1991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4169   -1.2630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.8649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -1.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4169   -4.0689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2269   -2.6660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -3.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    3.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.9120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -2.7780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.1520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.7220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    3.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 35  1  0  0  0  0
  4  8  2  0  0  0  0
  4 15  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  2  0  0  0  0
  6 10  1  0  0  0  0
  6 27  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  1  0  0  0  0
 13 20  2  0  0  0  0
 14 19  1  0  0  0  0
 15 22  2  0  0  0  0
 16 21  1  0  0  0  0
 16 36  1  0  0  0  0
 17 24  1  0  0  0  0
 17 37  1  0  0  0  0
 18 23  1  0  0  0  0
 18 38  1  0  0  0  0
 19 28  2  0  0  0  0
 19 29  1  0  0  0  0
 20 25  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 26  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 30  2  0  0  0  0
 24 43  1  0  0  0  0
 25 26  2  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 30  1  0  0  0  0
 27 46  1  0  0  0  0
 28 31  1  0  0  0  0
 28 47  1  0  0  0  0
 29 32  2  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 33  2  0  0  0  0
 31 50  1  0  0  0  0
 32 33  1  0  0  0  0
 32 51  1  0  0  0  0
 33 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383493

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
734

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8YMECAAAAAFiB/AAAHgAQAAAADCjBnwQ90LfJkACoAzd3dACCgC2xEqAJ2SE4dJiIaPLA3ZGUIAholgLIyCcYiICOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[1H-benzimidazol-2-yl(2-pyridyl)methyl]-3-phenyl-quinoxalin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[1H-benzimidazol-2-yl(2-pyridinyl)methyl]-3-phenyl-2-quinoxalinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[1<I>H</I>-benzimidazol-2-yl(pyridin-2-yl)methyl]-3-phenylquinoxalin-2-one

> <PUBCHEM_IUPAC_NAME>
1-[1H-benzimidazol-2-yl(pyridin-2-yl)methyl]-3-phenylquinoxalin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[1H-benzimidazol-2-yl(pyridin-2-yl)methyl]-3-phenyl-quinoxalin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[1H-benzimidazol-2-yl(2-pyridyl)methyl]-3-phenyl-quinoxalin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H19N5O/c33-27-24(18-10-2-1-3-11-18)29-21-14-6-7-16-23(21)32(27)25(22-15-8-9-17-28-22)26-30-19-12-4-5-13-20(19)31-26/h1-17,25H,(H,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
DAVLQZGTNRLFKR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
429.15896025

> <PUBCHEM_MOLECULAR_FORMULA>
C27H19N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
429.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=NC3=CC=CC=C3N(C2=O)C(C4=CC=CC=N4)C5=NC6=CC=CC=C6N5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=NC3=CC=CC=C3N(C2=O)C(C4=CC=CC=N4)C5=NC6=CC=CC=C6N5

> <PUBCHEM_CACTVS_TPSA>
74.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.15896025

> <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>
10  17  8
11  14  8
12  18  8
13  15  8
13  20  8
15  22  8
16  21  8
17  24  8
18  23  8
19  28  8
19  29  8
2  11  8
2  9  8
20  25  8
21  23  8
22  26  8
24  30  8
25  26  8
27  30  8
28  31  8
29  32  8
3  13  8
3  8  8
31  33  8
32  33  8
4  15  8
4  8  8
5  12  8
5  14  8
6  10  8
6  27  8
7  10  3
9  12  8
9  16  8

$$$$