658225
  -OEChem-04262413152D

 35 37  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
    5.5321   -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
    3.8000   -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
    6.3981    1.2500    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
    4.6660   -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
    7.2641   -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
    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
    8.1301    0.2500    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
    5.5321    2.7500    0.0000 C   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
    4.0460   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -2.7500    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
    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
    8.6671   -0.0600    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
    8.6671    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  4 31  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 13  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
658225

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
407

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADAiBmAQywIPAAACoAyVyVACCAAAhAgAIiIEodJgIYLLAlZGUIAhglgDIyAcciICOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methyl-3-[2-(methylamino)phenyl]quinoxalin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-3-[2-(methylamino)phenyl]-2-quinoxalinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-methyl-3-[2-(methylamino)phenyl]quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME>
1-methyl-3-[2-(methylamino)phenyl]quinoxalin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-3-[2-(methylamino)phenyl]quinoxalin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methyl-3-[2-(methylamino)phenyl]quinoxalin-2-one

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

> <PUBCHEM_IUPAC_INCHIKEY>
OMIWXYUXARPHEI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
265.121512110

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
265.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC1=CC=CC=C1C2=NC3=CC=CC=C3N(C2=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC1=CC=CC=C1C2=NC3=CC=CC=C3N(C2=O)C

> <PUBCHEM_CACTVS_TPSA>
44.7

> <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  15  8
11  16  8
13  17  8
14  18  8
15  19  8
16  17  8
18  19  8
2  5  8
2  9  8
3  6  8
3  8  8
5  11  8
5  8  8
6  9  8
7  10  8
7  14  8
8  13  8

$$$$