53558323
  -OEChem-05132420002D

 32 34  0     0  0  0  0  0  0999 V2000
    7.2622   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.3099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53558323

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
393

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADAiBmAAywILAAACoAyVyVACCAAAhAgAIiAEgdJgIYLLAlZGUIAhglADIyAcciICOCAAAQAACACAQAACAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-aminophenyl)-7-methyl-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-aminophenyl)-7-methyl-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2-aminophenyl)-7-methyl-1<I>H</I>-quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME>
3-(2-aminophenyl)-7-methyl-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-aminophenyl)-7-methyl-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-aminophenyl)-7-methyl-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13N3O/c1-9-6-7-12-13(8-9)18-15(19)14(17-12)10-4-2-3-5-11(10)16/h2-8H,16H2,1H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
XZNXYDSURVZSTB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
251.105862047

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
251.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)N=C(C(=O)N2)C3=CC=CC=C3N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)N=C(C(=O)N2)C3=CC=CC=C3N

> <PUBCHEM_CACTVS_TPSA>
67.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
251.105862047

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  13  8
12  13  8
14  17  8
15  18  8
17  19  8
18  19  8
2  11  8
2  5  8
3  6  8
3  7  8
5  6  8
5  9  8
6  12  8
7  11  8
8  14  8
8  15  8
9  10  8

$$$$