52915498
  -OEChem-05052416512D

 40 41  0     0  0  0  0  0  0999 V2000
    4.8511    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   10.2065    3.1350    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    4.6758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    6.6758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    5.1550    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.8822    4.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7501    5.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    5.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120    4.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    6.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    6.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6142    4.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120    6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    4.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    6.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    5.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    6.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4822    5.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6104    3.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3462    4.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3424    3.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    3.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4818    4.1783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2789    4.1752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505    5.6217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    5.6248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1048    4.0212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5538    6.5087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1048    7.3304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    4.0558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    7.2958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4846    5.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0722    3.3371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8844    4.9463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4721    2.5217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    7.2958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    3.0558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    3.6758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 22  1  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4 17  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  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 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  1  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 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  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
M  CHG  2   1  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
52915498

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
346

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MQAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHwAACAAADATBmg4+htMMFgCgAjBnRACCiCAxIiAI2CA+7JgNJuLGsZuEcCtkwBHL+Aew0LIOoAABAAAQQABAAAIAACCAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(4-fluorophenyl)ethyl]-7-methoxyisoquinolin-2-ium-6-ol;chloride

> <PUBCHEM_IUPAC_NAME>
2-[2-(4-fluorophenyl)ethyl]-7-methoxyisoquinolin-2-ium-6-ol;chloride

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16FNO2.ClH/c1-22-18-11-15-12-20(9-7-14(15)10-17(18)21)8-6-13-2-4-16(19)5-3-13;/h2-5,7,9-12H,6,8H2,1H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
QPTSDXGLCQPVCW-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
333.0931846

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17ClFNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
333.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C=C[N+](=CC2=C1)CCC3=CC=C(C=C3)F)O.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C=C[N+](=CC2=C1)CCC3=CC=C(C=C3)F)O.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
33.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
333.0931846

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

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

$$$$