44662549
  -OEChem-05062412562D

 41 43  0     1  0  0  0  0  0999 V2000
    3.7825    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    4.9338    3.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    6.1739    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2018    5.1739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    3.1739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    5.1739    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0678    4.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    4.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    4.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    6.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    6.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    5.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    7.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    7.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    4.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    5.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    3.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    8.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    4.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969    5.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    6.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309    6.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2629    3.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    5.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    2.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    7.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309    7.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    2.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0688    4.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    5.8285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    2.5193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    8.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0688    3.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  2  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  2  0  0  0  0
 11 21  2  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  2  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  2  0  0  0  0
 15 30  1  0  0  0  0
 16 22  2  0  0  0  0
 16 32  1  0  0  0  0
 17 22  1  0  0  0  0
 17 33  1  0  0  0  0
 18 23  2  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 25  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
44662549

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
477

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAEAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACB0AAAHgAQAAAADCjBmgQ8wJPMEACoAzV3VACCgCAxAiAI2CE4dJgIYPrA0ZGUIAhglADIyAcYiICOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[phenyl(pyridin-1-ium-1-yl)methyl]-1<I>H</I>-quinoxalin-2-one;chloride

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H15N3O.ClH/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;1H

> <PUBCHEM_IUPAC_INCHIKEY>
JQEHMGRMRSLBKZ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
349.0981898

> <PUBCHEM_MOLECULAR_FORMULA>
C20H16ClN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
349.8

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

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

> <PUBCHEM_CACTVS_TPSA>
45.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.0981898

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  20  8
11  21  8
12  16  8
13  17  8
14  18  8
15  19  8
16  22  8
17  22  8
18  23  8
19  23  8
20  24  8
21  25  8
24  25  8
3  12  8
3  13  8
4  10  8
4  7  8
5  11  8
5  9  8
6  8  3
7  9  8
8  14  8
8  15  8

$$$$