70039721
  -OEChem-04242417282D

 31 34  0     0  0  0  0  0  0999 V2000
    3.7218    1.9992    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7218   -2.9990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7370    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7370   -0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710    0.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6309    0.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697    1.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710   -1.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6309   -1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5931    1.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0049    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5370    0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0049   -0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5370   -1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -2.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5931   -2.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1199    1.8528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680    0.3101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    0.3330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680   -1.3099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727   -1.3328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060    2.5246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    2.2914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940    1.4462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305   -2.7976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219    3.0112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    3.6189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822    2.9868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1199   -2.8526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
70039721

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
329

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7AAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx/gAAHAAAAAAADAjBHgQ+gNMMEACgAzRnRACCgCAxACAI2CA4RJgIIOLAkZGEIAhggADIyAcQgMAOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,6-dimethyl-13-aza-6-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene

> <PUBCHEM_IUPAC_CAS_NAME>
5,6-dimethyl-13-aza-6-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,6-dimethyl-13-aza-6-azoniatetracyclo[6.6.2.0<SUP>4,16</SUP>.0<SUP>11,15</SUP>]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene

> <PUBCHEM_IUPAC_NAME>
5,6-dimethyl-13-aza-6-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,6-dimethyl-13-aza-6-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,6-dimethyl-13-aza-6-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13N2/c1-10-14-6-5-12-8-17-7-11-3-4-13(9-18(10)2)16(14)15(11)12/h3-9H,1-2H3/q+1

> <PUBCHEM_IUPAC_INCHIKEY>
OWXJVQOWWHIZNN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
233.107873423

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13N2+

> <PUBCHEM_MOLECULAR_WEIGHT>
233.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=[N+](C=C2C=CC3=CN=CC4=C3C2=C1C=C4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=[N+](C=C2C=CC3=CN=CC4=C3C2=C1C=C4)C

> <PUBCHEM_CACTVS_TPSA>
16.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
233.107873423

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1  10  8
1  7  8
11  13  8
12  14  8
2  16  8
2  18  8
3  4  8
3  5  8
3  6  8
4  8  8
4  9  8
5  11  8
5  7  8
6  10  8
6  12  8
8  13  8
8  16  8
9  14  8
9  18  8

$$$$