52915252
  -OEChem-05132415402D

 46 47  0     0  0  0  0  0  0999 V2000
    5.0816    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.1350    3.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    5.1541    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.6651    4.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5331    5.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972    4.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950    4.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    6.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950    6.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3933    3.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2651    5.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2574    3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5254    3.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1292    4.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1254    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2648    4.1774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0618    4.1743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9334    5.6209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1364    5.6240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878    4.0203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    6.5078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878    7.3296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.2950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2675    5.7608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.4850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2550    2.5208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2174    3.6856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9872    2.8396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8333    2.6094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6673    4.9454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611    3.3254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    3.7119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.8650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    2.6380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    5.7119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    4.6380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  2  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  2  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 18  2  0  0  0  0
 15 32  1  0  0  0  0
 16 21  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 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
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
52915252

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
362

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAAAAAADATBmgY+htMMFACgAjBnRACCiCAxIiAI2CA+7JgNJmLEsZuEMCpmwBnK6Aew0LIOoAABAAAYQABAAAIAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7,8-dimethoxy-2-[2-(o-tolyl)ethyl]isoquinolin-2-ium;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
7,8-dimethoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium;chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
7,8-dimethoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium;chloride

> <PUBCHEM_IUPAC_NAME>
7,8-dimethoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7,8-dimethoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7,8-dimethoxy-2-[2-(o-tolyl)ethyl]isoquinolin-2-ium;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22NO2.ClH/c1-15-6-4-5-7-16(15)10-12-21-13-11-17-8-9-19(22-2)20(23-3)18(17)14-21;/h4-9,11,13-14H,10,12H2,1-3H3;1H/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
LIXJOEVWNPZQJL-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
343.1339066

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
343.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1CC[N+]2=CC3=C(C=CC(=C3OC)OC)C=C2.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1CC[N+]2=CC3=C(C=CC(=C3OC)OC)C=C2.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
22.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.1339066

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
10  12  8
10  15  8
11  12  8
13  17  8
14  19  8
15  18  8
16  21  8
17  18  8
19  22  8
21  22  8
4  11  8
4  9  8
7  10  8
7  13  8
7  9  8
8  14  8
8  16  8

$$$$