67435205
  -OEChem-05102418512D

 60 63  0     0  0  0  0  0  0999 V2000
    5.5321    2.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    4.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1580   -1.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1580   -4.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641   -2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641   -3.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6862    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    4.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1509   -1.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1509   -4.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999   -2.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999   -3.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 18  2  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  8  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 10  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  2  0  0  0  0
 10 13  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  2  0  0  0  0
 12 14  2  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 21  1  0  0  0  0
 17 51  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 52  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  2  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 55  1  0  0  0  0
 25 26  2  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 29  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  2  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
67435205

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
475

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx/gAAHAAAAAAADQjBHgQ+gNMMEACgAzRnRACCgCAxAiAI2CA4ZJgIIOLAkZGEIAhggADIyAcQgMAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-isopentyl-1-[4-(1-isoquinolyl)butyl]isoquinolin-2-ium

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(1-isoquinolinyl)butyl]-2-(3-methylbutyl)isoquinolin-2-ium

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-isoquinolin-1-ylbutyl)-2-(3-methylbutyl)isoquinolin-2-ium

> <PUBCHEM_IUPAC_NAME>
1-(4-isoquinolin-1-ylbutyl)-2-(3-methylbutyl)isoquinolin-2-ium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-isoquinolin-1-ylbutyl)-2-(3-methylbutyl)isoquinolin-2-ium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-isoamyl-1-[4-(1-isoquinolyl)butyl]isoquinolin-2-ium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H31N2/c1-21(2)16-19-29-20-17-23-10-4-6-12-25(23)27(29)14-8-7-13-26-24-11-5-3-9-22(24)15-18-28-26/h3-6,9-12,15,17-18,20-21H,7-8,13-14,16,19H2,1-2H3/q+1

> <PUBCHEM_IUPAC_INCHIKEY>
PWKFWCJMDMBIHH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7

> <PUBCHEM_EXACT_MASS>
383.248723997

> <PUBCHEM_MOLECULAR_FORMULA>
C27H31N2+

> <PUBCHEM_MOLECULAR_WEIGHT>
383.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC[N+]1=C(C2=CC=CC=C2C=C1)CCCCC3=NC=CC4=CC=CC=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC[N+]1=C(C2=CC=CC=C2C=C1)CCCCC3=NC=CC4=CC=CC=C43

> <PUBCHEM_CACTVS_TPSA>
16.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.248723997

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  12  8
1  3  8
11  14  8
11  19  8
12  14  8
17  21  8
18  20  8
19  22  8
2  18  8
2  26  8
20  23  8
20  24  8
21  22  8
23  25  8
23  27  8
24  28  8
25  26  8
27  29  8
28  29  8
3  9  8
9  11  8
9  17  8

$$$$