69812662
  -OEChem-04192416232D

 46 49  0     1  0  0  0  0  0999 V2000
    6.3981    0.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.9431    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.8000    1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660    0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660    0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1660    0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660   -0.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1660   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660   -2.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1660   -3.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6660   -2.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660   -4.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1660   -3.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6660   -4.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    0.3871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560   -0.4599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7030   -0.2329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.2885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4760    0.6140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -0.7890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.5977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    2.4061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    3.2531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    3.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.1102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2860   -0.7890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560   -2.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.7760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    4.2531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460   -3.3870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9760   -1.9841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3560   -4.7900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7860   -3.3870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9760   -4.7900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 10  1  0  0  0  0
  2 41  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  1  0  0  0  0
 12 31  1  0  0  0  0
 13 18  2  0  0  0  0
 13 32  1  0  0  0  0
 14 20  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  2  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
69812662

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
569

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgAACAAADAyBmAQywIMAAgCIAiVSUACCAAAhIgAIiAEIbMgIJmLAkZGEcAhmxgHI2QeQwOAOiAAAAAACAAAQAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-1,3-dimethyl-1-(4-phenylphenyl)quinolin-1-ium-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-1,3-dimethyl-1-(4-phenylphenyl)-2-quinolin-1-iumone

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-1,3-dimethyl-1-(4-phenylphenyl)quinolin-1-ium-2-one

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-1,3-dimethyl-1-(4-phenylphenyl)quinolin-1-ium-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-dimethyl-4-oxidanyl-1-(4-phenylphenyl)quinolin-1-ium-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-1,3-dimethyl-1-(4-phenylphenyl)quinolin-1-ium-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H19NO2/c1-16-22(25)20-10-6-7-11-21(20)24(2,23(16)26)19-14-12-18(13-15-19)17-8-4-3-5-9-17/h3-15H,1-2H3/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
OBFPQBLUZKDMMH-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
342.149403881

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20NO2+

> <PUBCHEM_MOLECULAR_WEIGHT>
342.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=CC=CC=C2[N+](C1=O)(C)C3=CC=C(C=C3)C4=CC=CC=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=CC=CC=C2[N+](C1=O)(C)C3=CC=C(C=C3)C4=CC=CC=C4)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.149403881

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  16  8
12  17  8
13  18  8
14  20  8
16  20  8
17  19  8
18  19  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
3  7  3
4  11  8
4  8  8
5  12  8
5  13  8
8  14  8

$$$$