53558289
  -OEChem-04192421112D

 35 37  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
    7.2622    0.2500    0.0000 C   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
    6.3961   -0.2500    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   -1.2500    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
    3.7702   -1.7847    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
    2.8641   -1.2708    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
    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
    8.1282    1.7500    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
    2.0000   -1.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.2500    0.0000 C   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   -2.4046    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
    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    2.3700    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
    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
    9.5502   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1703    0.2869    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  9  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53558289

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
420

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADAiBmAAywILAAACoAyVyVACCAAAhAgAIiAEgdJgIYLLAlZGUIAhglADIyAcciMCOCAACQAACACAQAASAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-amino-5-methyl-phenyl)-7-methyl-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-amino-5-methylphenyl)-7-methyl-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2-amino-5-methylphenyl)-7-methyl-1<I>H</I>-quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME>
3-(2-amino-5-methylphenyl)-7-methyl-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-azanyl-5-methyl-phenyl)-7-methyl-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-amino-5-methyl-phenyl)-7-methyl-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15N3O/c1-9-3-5-12(17)11(7-9)15-16(20)19-14-8-10(2)4-6-13(14)18-15/h3-8H,17H2,1-2H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
SDSAPZLHAWIWIM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
265.121512110

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
265.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)N)C2=NC3=C(C=C(C=C3)C)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)N)C2=NC3=C(C=C(C=C3)C)NC2=O

> <PUBCHEM_CACTVS_TPSA>
67.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
265.121512110

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  17  8
11  13  8
12  14  8
13  16  8
14  18  8
15  16  8
17  18  8
2  6  8
2  9  8
3  7  8
3  8  8
5  10  8
5  12  8
6  11  8
6  8  8
7  9  8
8  15  8

$$$$