392274
  -OEChem-04232415272D

 34 37  0     0  0  0  0  0  0999 V2000
    3.6613    1.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183   -0.9260    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0274   -1.8770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274   -0.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364   -0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    0.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029   -0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518   -0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -2.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -2.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -2.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547   -1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -2.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934    1.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    0.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934    2.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1254    1.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    2.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1254    2.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182   -0.1019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365   -0.1019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -3.2492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139   -3.2492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -1.3312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -2.9154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607   -1.3312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1459   -2.9154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    0.0418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    2.4718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624    0.8518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    3.2818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624    2.4718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 14  2  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
392274

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
391

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB/gAAHgAAAAAADAzBnwQ98L8MGACoA7Z3ZACCgC03EqAJ2CG4dNiIaPrAnbGUIYhogALIyecYiMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-aza-7-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-8-yl(phenyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-aza-7-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-8-yl(phenyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-aza-7-azoniatricyclo[7.4.0.0<SUP>2,7</SUP>]trideca-2,4,6,8,10,12-hexaen-8-yl(phenyl)methanone

> <PUBCHEM_IUPAC_NAME>
1-aza-7-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-8-yl(phenyl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-aza-7-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-8-yl(phenyl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-aza-7-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-8-yl(phenyl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H13N2O/c21-18(14-8-2-1-3-9-14)17-15-10-4-6-12-19(15)16-11-5-7-13-20(16)17/h1-13H/q+1

> <PUBCHEM_IUPAC_INCHIKEY>
BOSMDBAPWZDMAM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
273.102788042

> <PUBCHEM_MOLECULAR_FORMULA>
C18H13N2O+

> <PUBCHEM_MOLECULAR_WEIGHT>
273.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(=O)C2=C3C=CC=CN3C4=CC=CC=[N+]42

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(=O)C2=C3C=CC=CN3C4=CC=CC=[N+]42

> <PUBCHEM_CACTVS_TPSA>
25.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
273.102788042

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

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

$$$$