56696509
  -OEChem-04192420302D

 55 59  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
    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
    5.5321    1.7500    0.0000 N   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
    4.6660   -2.7500    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
    3.8000   -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
    6.3981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.2500    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
    7.2641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.7500    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   -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
    3.8000   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -2.6423    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
    7.2641   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.3700    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
    4.3369   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 38  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  2  0  0  0  0
  6 12  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 17  2  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 35  1  0  0  0  0
 14 19  1  0  0  0  0
 14 36  1  0  0  0  0
 15 22  1  0  0  0  0
 15 37  1  0  0  0  0
 16 23  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 24  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 25  1  0  0  0  0
 20 44  1  0  0  0  0
 21 26  2  0  0  0  0
 21 45  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  1  0  0  0  0
 28 51  1  0  0  0  0
 29 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 32  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56696509

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
649

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAACBVAAAHgAQAAAADAjBmAQwwIPAAACoAyVyVACCAAAhAgAIiIEodJgIYLLAlZGUIAhglgDIyAcciICOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-benzyl-3-[2-(benzylamino)phenyl]quinoxalin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(phenylmethyl)-3-[2-[(phenylmethyl)amino]phenyl]-2-quinoxalinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-benzyl-3-[2-(benzylamino)phenyl]quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME>
1-benzyl-3-[2-(benzylamino)phenyl]quinoxalin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(phenylmethyl)-3-[2-[(phenylmethyl)amino]phenyl]quinoxalin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-benzyl-3-[2-(benzylamino)phenyl]quinoxalin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H23N3O/c32-28-27(23-15-7-8-16-24(23)29-19-21-11-3-1-4-12-21)30-25-17-9-10-18-26(25)31(28)20-22-13-5-2-6-14-22/h1-18,29H,19-20H2

> <PUBCHEM_IUPAC_INCHIKEY>
XMWNMALWDZXYIY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
417.184112366

> <PUBCHEM_MOLECULAR_FORMULA>
C28H23N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
417.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CNC2=CC=CC=C2C3=NC4=CC=CC=C4N(C3=O)CC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CNC2=CC=CC=C2C3=NC4=CC=CC=C4N(C3=O)CC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
44.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
417.184112366

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

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

$$$$