16800645
  -OEChem-05122405332D

 40 43  0     0  0  0  0  0  0999 V2000
    6.3981   -0.2500    0.0000 O   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
    4.6660    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2500    0.0000 N   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    1.7500    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
    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
    7.2641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.7500    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
    2.9061    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    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
    7.2641    3.2500    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
    8.1301    2.7500    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
    8.1301   -0.2500    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
    8.9962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.7500    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
    8.1301   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    3.0600    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
    2.9132    2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.8700    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
    1.4643    1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    3.0600    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
    6.7272   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -1.4400    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
    9.5331   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16800645

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
535

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgAQAAAADAjBmAQwwILAAACoAzVzVACCAAAhAgAIiAEgdJgIYLLAlZGUIAhglADIyAcciICOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2-(benzylideneamino)phenyl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-[(phenylmethylene)amino]phenyl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[2-(benzylideneamino)phenyl]-1<I>H</I>-quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME>
3-[2-(benzylideneamino)phenyl]-1H-quinoxalin-2-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-(benzalamino)phenyl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H15N3O/c25-21-20(23-18-12-6-7-13-19(18)24-21)16-10-4-5-11-17(16)22-14-15-8-2-1-3-9-15/h1-14H,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
UHVNWFUAPZCIJN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
325.121512110

> <PUBCHEM_MOLECULAR_FORMULA>
C21H15N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
325.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C=NC2=CC=CC=C2C3=NC4=CC=CC=C4NC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C=NC2=CC=CC=C2C3=NC4=CC=CC=C4NC3=O

> <PUBCHEM_CACTVS_TPSA>
53.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.121512110

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  14  8
11  16  8
12  15  8
13  17  8
14  18  8
15  17  8
16  18  8
19  21  8
19  22  8
2  7  8
2  9  8
21  23  8
22  24  8
23  25  8
24  25  8
3  5  8
3  8  8
5  9  8
6  10  8
6  11  8
7  12  8
7  8  8
8  13  8

$$$$