10889942
  -OEChem-04182408162D

 29 31  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
    8.9962    1.7500    0.0000 N   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
    3.8000   -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
    5.5321   -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
    6.3981    1.2500    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
    2.9061    0.2847    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
    7.2641    1.7500    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
    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
    4.6660   -2.3700    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
    5.8612    1.5600    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
    2.9132    0.9046    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
    8.6671   -0.0600    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
    8.9962    2.3700    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
  1  9  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 13  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 18  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
10889942

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
358

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADAiBmAAwwILAAACoAyVyVACCAAAhAgAIiAEgdJgIYLLAlZGUIAhglADIyAcYiICOCAAAAAAAACAQAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-aminophenyl)-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-aminophenyl)-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-aminophenyl)-1<I>H</I>-quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME>
3-(4-aminophenyl)-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-aminophenyl)-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-aminophenyl)-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H11N3O/c15-10-7-5-9(6-8-10)13-14(18)17-12-4-2-1-3-11(12)16-13/h1-8H,15H2,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
VYQWPGFZVIDNBQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
237.090211983

> <PUBCHEM_MOLECULAR_FORMULA>
C14H11N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
237.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)NC(=O)C(=N2)C3=CC=C(C=C3)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)NC(=O)C(=N2)C3=CC=C(C=C3)N

> <PUBCHEM_CACTVS_TPSA>
67.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
237.090211983

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

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

$$$$