52915254
  -OEChem-05112409492D

 43 44  0     0  0  0  0  0  0999 V2000
    5.2465    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   10.9972    5.1341    0.0000 F   0  0  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
    4.0010    6.1750    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
    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
    8.3972    4.6441    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
    3.1350    6.6750    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
    9.2651    5.1408    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
   10.1292    4.6375    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
   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
    1.7320    6.4850    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
    7.8552    3.3362    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
   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 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 16  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 29  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 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
52915254

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
367

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MQAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHwAAAAAADATBmg4+htMMFACgAjBnRACCiCAxIiAI2CA+7JgNJmLEsZuEMCpmwBnK6Aew0LIOoAABAAAYQABAAAIAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(3-fluorophenyl)ethyl]-7,8-dimethoxy-isoquinolin-2-ium;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(3-fluorophenyl)ethyl]-7,8-dimethoxyisoquinolin-2-ium;chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(3-fluorophenyl)ethyl]-7,8-dimethoxyisoquinolin-2-ium;chloride

> <PUBCHEM_IUPAC_NAME>
2-[2-(3-fluorophenyl)ethyl]-7,8-dimethoxyisoquinolin-2-ium;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(3-fluorophenyl)ethyl]-7,8-dimethoxy-isoquinolin-2-ium;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(3-fluorophenyl)ethyl]-7,8-dimethoxy-isoquinolin-2-ium;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19FNO2.ClH/c1-22-18-7-6-15-9-11-21(13-17(15)19(18)23-2)10-8-14-4-3-5-16(20)12-14;/h3-7,9,11-13H,8,10H2,1-2H3;1H/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
ZVFCRZXTLBSIQW-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
347.1088347

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19ClFNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
347.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C2=C(C=C1)C=C[N+](=C2)CCC3=CC(=CC=C3)F)OC.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C2=C(C=C1)C=C[N+](=C2)CCC3=CC(=CC=C3)F)OC.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
22.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.1088347

> <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>
11  12  8
13  18  8
13  19  8
14  16  8
15  17  8
16  17  8
18  20  8
19  21  8
20  22  8
21  22  8
5  10  8
5  11  8
8  10  8
8  14  8
8  9  8
9  12  8
9  15  8

$$$$