52915383
  -OEChem-04252409332D

 44 45  0     0  0  0  0  0  0999 V2000
    5.5542    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.6200    4.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    6.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2065    3.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    5.1541    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.8822    4.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7501    5.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    5.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120    4.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    6.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6142    4.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    6.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120    6.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    4.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    6.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    5.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4822    5.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6104    3.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    6.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3462    4.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3424    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    3.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0744    3.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4818    4.1774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2789    4.1743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505    5.6209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    5.6240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1048    4.0203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5538    6.5078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1048    7.3296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    4.0550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    7.2950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4846    5.7608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0722    3.3362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8844    4.9454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4721    2.5208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    7.2950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    3.0550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    3.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3824    3.0927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    3.9387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7665    4.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 16  1  0  0  0  0
  2 23  1  0  0  0  0
  3 19  1  0  0  0  0
  3 38  1  0  0  0  0
  4 22  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  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 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  2  0  0  0  0
 18 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
52915383

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
357

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAACAAADATBmgY+htMMFgCgAjBnRACCiCAxIiAI2CA+7JgNJuLGsZuEcCtkwBHL+Aew0LIOoAABAAAQQABAAAIAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-methoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-6-ol;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
7-methoxy-2-[2-(4-methoxyphenyl)ethyl]-6-isoquinolin-2-iumol;chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-methoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-6-ol;chloride

> <PUBCHEM_IUPAC_NAME>
7-methoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-6-ol;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-methoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-6-ol;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-methoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-6-ol;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19NO3.ClH/c1-22-17-5-3-14(4-6-17)7-9-20-10-8-15-11-18(21)19(23-2)12-16(15)13-20;/h3-6,8,10-13H,7,9H2,1-2H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
GQRQVIQOOQUFRB-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
345.1131712

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20ClNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
345.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)CC[N+]2=CC3=CC(=C(C=C3C=C2)O)OC.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)CC[N+]2=CC3=CC(=C(C=C3C=C2)O)OC.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
42.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.1131712

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

$$$$