52915134
  -OEChem-05032422342D

 40 41  0     0  0  0  0  0  0999 V2000
    5.0814    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.1350    3.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    5.1560    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.6651    4.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5331    5.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950    4.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    6.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972    4.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950    6.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3933    3.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2651    5.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2574    3.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1292    4.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1254    3.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2648    4.1792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0618    4.1761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9334    5.6227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1364    5.6258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878    4.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    6.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878    7.3314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.2968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.4868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8552    3.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2675    5.7626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2550    2.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6673    4.9472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611    3.3272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.3668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    5.7137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    4.6398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 13  1  0  0  0  0
  2 37  1  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
52915134

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
316

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAACAAADATBmgY+htMMFgCgAjBnRACCiCAxIiAI2CA+7JgNJmLGsZuEcCtmwBnL+Aew0LIOoAABAAAYQABAAAIAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-methoxy-2-(2-phenylethyl)isoquinolin-2-ium-8-ol;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
7-methoxy-2-(2-phenylethyl)-8-isoquinolin-2-iumol;chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-methoxy-2-(2-phenylethyl)isoquinolin-2-ium-8-ol;chloride

> <PUBCHEM_IUPAC_NAME>
7-methoxy-2-(2-phenylethyl)isoquinolin-2-ium-8-ol;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-methoxy-2-(2-phenylethyl)isoquinolin-2-ium-8-ol;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-methoxy-2-phenethyl-isoquinolin-2-ium-8-ol;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17NO2.ClH/c1-21-17-8-7-15-10-12-19(13-16(15)18(17)20)11-9-14-5-3-2-4-6-14;/h2-8,10,12-13H,9,11H2,1H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
CMRCGUDSMXFBEL-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
315.1026065

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
315.8

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

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

> <PUBCHEM_CACTVS_TPSA>
33.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
315.1026065

> <PUBCHEM_TOTAL_CHARGE>
0

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  17  8
11  18  8
13  15  8
14  16  8
15  16  8
17  19  8
18  20  8
19  21  8
20  21  8
4  10  8
4  8  8
7  13  8
7  8  8
7  9  8
9  12  8
9  14  8

$$$$