60133451
  -OEChem-05102422152D

 40 43  0     0  0  0  0  0  0999 V2000
    5.5321    1.7673    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6660    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421   -1.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500   -2.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501   -2.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480   -3.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.6127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440    0.8042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    0.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240   -0.2696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    0.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    1.8042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.9219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9754   -1.4234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095   -3.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.4344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9882   -3.0891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5456   -3.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  2  0  0  0  0
  5 10  2  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 19  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
60133451

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
378

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6AAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAADx9AAAHAAAAAAADAjBHgQ+gNMMEACgAzRnRACCgCAxAiAI2CA4ZJgIIOLAkZGEIAhggADIyAcQgMAOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-1-(3-methyl-2-naphthyl)isoquinolin-2-ium

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-1-(3-methyl-2-naphthalenyl)isoquinolin-2-ium

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium

> <PUBCHEM_IUPAC_NAME>
2-methyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-1-(3-methyl-2-naphthyl)isoquinolin-2-ium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18N/c1-15-13-17-8-3-4-9-18(17)14-20(15)21-19-10-6-5-7-16(19)11-12-22(21)2/h3-14H,1-2H3/q+1

> <PUBCHEM_IUPAC_INCHIKEY>
TTWQDCIFTKCFLN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
284.143924578

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18N+

> <PUBCHEM_MOLECULAR_WEIGHT>
284.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=CC=CC=C2C=C1C3=[N+](C=CC4=CC=CC=C43)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=CC=CC=C2C=C1C3=[N+](C=CC4=CC=CC=C43)C

> <PUBCHEM_CACTVS_TPSA>
3.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.143924578

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  11  8
1  2  8
11  12  8
13  19  8
16  20  8
17  21  8
18  22  8
19  20  8
2  4  8
21  22  8
3  5  8
3  7  8
4  13  8
4  6  8
5  10  8
6  12  8
6  16  8
7  8  8
8  17  8
8  9  8
9  10  8
9  18  8

$$$$