52916074
  -OEChem-04232419442D

 39 40  0     0  0  0  0  0  0999 V2000
    5.2462    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   10.9965    5.6408    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6304    4.2748    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6304    6.0068    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    4.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    5.1408    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.8003    4.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6663    5.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5324    4.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    5.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    4.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    6.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    6.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    6.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3984    5.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5324    3.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2644    4.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    4.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    6.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3984    3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2644    3.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    6.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1304    5.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4018    4.1659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1988    4.1659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0649    5.6158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2678    5.6158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    4.0208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4712    6.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    7.2608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3984    5.7608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9954    3.3308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    3.9862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    7.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3984    2.5208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8013    3.3308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665    6.4737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  1  0  0  0  0
  5 22  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  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 20  2  0  0  0  0
 16 33  1  0  0  0  0
 17 21  2  0  0  0  0
 17 24  1  0  0  0  0
 18 22  2  0  0  0  0
 18 34  1  0  0  0  0
 19 23  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 23 38  1  0  0  0  0
M  CHG  2   1  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
52916074

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
387

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6IYAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHwAACAAADATBmhQ8htMMEgCgAjBnRACCgCAxIiAI2CA+bJgIJuLCkZOEcAhkwBHI2AewwNAOoAADAAAQAABAAAYAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-[3-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-7-ol;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[3-(trifluoromethyl)phenyl]ethyl]-7-isoquinolin-2-iumol;chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-[3-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-7-ol;chloride

> <PUBCHEM_IUPAC_NAME>
2-[2-[3-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-7-ol;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[3-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-7-ol;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-[3-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-7-ol;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H14F3NO.ClH/c19-18(20,21)16-3-1-2-13(10-16)6-8-22-9-7-14-4-5-17(23)11-15(14)12-22;/h1-5,7,9-12H,6,8H2;1H

> <PUBCHEM_IUPAC_INCHIKEY>
UZEFKYXIICIIEK-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
353.0794263

> <PUBCHEM_MOLECULAR_FORMULA>
C18H15ClF3NO

> <PUBCHEM_MOLECULAR_WEIGHT>
353.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)C(F)(F)F)CC[N+]2=CC3=C(C=CC(=C3)O)C=C2.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)C(F)(F)F)CC[N+]2=CC3=C(C=CC(=C3)O)C=C2.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
24.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.0794263

> <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  11  8
10  12  8
10  18  8
12  14  8
12  19  8
13  14  8
15  17  8
16  20  8
17  21  8
18  22  8
19  23  8
20  21  8
22  23  8
6  11  8
6  13  8
9  15  8
9  16  8

$$$$