9551997
  -OEChem-05072409422D

 50 53  0     0  0  0  0  0  0999 V2000
    5.5484    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.0116    3.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5210    4.9571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5580    3.5384    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4220    4.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3229    4.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5454    5.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5362    3.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2985    5.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0080    4.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9220    6.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9220    6.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0078    4.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5932    3.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9992    4.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    4.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3800    5.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6096    3.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4714    4.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    3.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3712    5.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6007    3.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723    4.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481    3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9816    4.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0107    3.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500    3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041    5.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9320    6.4167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3625    2.7666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1098    3.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119    6.4167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7399    5.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4806    6.9828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7840    7.3183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    7.3183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634    6.9828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794    2.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0016    5.7851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3735    3.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7576    5.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8803    2.6544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6073    5.9997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9792    3.2186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1391    5.3868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618    2.5835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5961    4.7165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638    2.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1000    2.7598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  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 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 39  1  0  0  0  0
 18 22  2  0  0  0  0
 18 40  1  0  0  0  0
 19 23  1  0  0  0  0
 19 41  1  0  0  0  0
 20 24  2  0  0  0  0
 20 42  1  0  0  0  0
 21 25  2  0  0  0  0
 21 43  1  0  0  0  0
 22 25  1  0  0  0  0
 22 44  1  0  0  0  0
 23 26  2  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
9551997

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
530

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAEAAAAAAAAAAAAAAAAWIAAAAwYAAABYAQAACx0AAAHgAAAAAADAzBnwY/lpcMFACgAzZnZACCiC0xMqAJ2CA+fJiMbqLEuRuUMChswBPI6CeQ0IMOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-methoxyphenyl)-6-phenyl-1-aza-4-azoniatricyclo[5.4.1.04,12]dodeca-2,4(12),6-triene;bromide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-methoxyphenyl)-6-phenyl-1-aza-4-azoniatricyclo[5.4.1.04,12]dodeca-2,4(12),6-triene;bromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-methoxyphenyl)-6-phenyl-1-aza-4-azoniatricyclo[5.4.1.0<SUP>4,12</SUP>]dodeca-2,4(12),6-triene;bromide

> <PUBCHEM_IUPAC_NAME>
2-(4-methoxyphenyl)-6-phenyl-1-aza-4-azoniatricyclo[5.4.1.04,12]dodeca-2,4(12),6-triene;bromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-methoxyphenyl)-6-phenyl-1-aza-4-azoniatricyclo[5.4.1.04,12]dodeca-2,4(12),6-triene;bromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-methoxyphenyl)-6-phenyl-1-aza-4-azoniatricyclo[5.4.1.04,12]dodeca-2,4(12),6-triene;bromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23N2O.BrH/c1-26-19-12-10-18(11-13-19)22-16-24-15-21(17-7-3-2-4-8-17)20-9-5-6-14-25(22)23(20)24;/h2-4,7-8,10-13,16H,5-6,9,14-15H2,1H3;1H/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
NYOMQUQGCKHUBQ-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
422.09938

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23BrN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
423.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=C[N+]3=C4N2CCCCC4=C(C3)C5=CC=CC=C5.[Br-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=C[N+]3=C4N2CCCCC4=C(C3)C5=CC=CC=C5.[Br-]

> <PUBCHEM_CACTVS_TPSA>
18

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.09938

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
15  17  8
15  18  8
16  19  8
16  20  8
17  21  8
18  22  8
19  23  8
20  24  8
21  25  8
22  25  8
23  26  8
24  26  8
3  13  8
3  5  8
4  14  8
4  5  8

$$$$