4033236
  -OEChem-05241303202D

 40 43  0     1  0  0  0  0  0999 V2000
    4.5981   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    0.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   -2.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319   -0.3571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319   -2.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  2  0  0  0  0
 10 20  2  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  2  0  0  0  0
 12 27  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  2  0  0  0  0
 14 29  1  0  0  0  0
 15 21  2  0  0  0  0
 15 31  1  0  0  0  0
 16 21  1  0  0  0  0
 16 32  1  0  0  0  0
 17 22  2  0  0  0  0
 17 33  1  0  0  0  0
 18 22  1  0  0  0  0
 18 34  1  0  0  0  0
 19 23  1  0  0  0  0
 19 35  1  0  0  0  0
 20 24  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
4033236

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
477

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACB0AAAHgAQAAAADCjBmgQ8wJPMEACoAzV3VACCgCAxAiAI2CE4dJgIYPrA0ZGUIAhglADIyAcYiICOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[phenyl(pyridin-1-ium-1-yl)methyl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[phenyl(1-pyridin-1-iumyl)methyl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME>
3-[phenyl(pyridin-1-ium-1-yl)methyl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[phenyl(pyridin-1-ium-1-yl)methyl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[phenyl(pyridin-1-ium-1-yl)methyl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H15N3O/c24-20-18(21-16-11-5-6-12-17(16)22-20)19(15-9-3-1-4-10-15)23-13-7-2-8-14-23/h1-14,19H/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
YGPRCVHNUFBKKF-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
314.129337

> <PUBCHEM_MOLECULAR_FORMULA>
C20H16N3O+

> <PUBCHEM_MOLECULAR_WEIGHT>
314.36054

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(C2=NC3=CC=CC=C3NC2=O)[N+]4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(C2=NC3=CC=CC=C3NC2=O)[N+]4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
45.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.129337

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  8
11  15  8
12  16  8
13  17  8
14  18  8
15  21  8
16  21  8
17  22  8
18  22  8
19  23  8
2  11  8
2  12  8
20  24  8
23  24  8
3  6  8
3  9  8
4  10  8
4  8  8
5  7  3
6  8  8
7  13  8
7  14  8
9  10  8
9  19  8

$$$$