133561671
  -OEChem-04292400422D

 97100  0     1  0  0  0  0  0999 V2000
    7.3470    2.5200    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    7.3470    0.0000    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    3.1737    6.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    7.1032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1820   13.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1820   11.6242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2480   10.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2480    8.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9179   10.1484    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.5781   12.1484    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9179    9.1484    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.7121   11.6484    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0518   10.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5781   13.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518    8.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8461   12.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858   10.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7121   13.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7839    8.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7121   10.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    9.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8461   13.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4179   11.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9179   10.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5781   12.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0781   11.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0679    7.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9521   11.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6499    9.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8461   10.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    8.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9521   13.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698    7.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0461   12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    7.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0461   13.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9800   10.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6499   10.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5159    8.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8461    9.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1140   10.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5159   10.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3820    9.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3820   10.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9800    8.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1140    9.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096    5.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    7.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1858   14.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4548    9.4584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2490   11.3384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504   11.1233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533   11.1233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1887   13.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7902   13.7310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738   10.7310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752   10.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1106   14.1233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3136   14.1233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3854    8.1734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1824    8.1734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9241   10.0657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3227   10.7560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9548   10.7044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7279   11.5513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809   11.3244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9179    9.5284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5379   10.1484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9179   10.7684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5781   11.5284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1981   12.1484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5781   12.7684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5412   10.9723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3881   10.7454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6150   11.5923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084    7.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9593   10.9937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    8.9577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9593   14.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9800   11.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1130   10.4584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5159    8.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3830    8.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5159   11.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9189    8.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9800    8.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6438   11.9321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    6.1115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739    5.2637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217    5.0400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8478    8.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237    7.0708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8058   14.6701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1882   15.2925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5658   14.6749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2480    8.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 33  1  0  0  0  0
  3 47  1  0  0  0  0
  4 35  1  0  0  0  0
  4 48  1  0  0  0  0
  5 36  1  0  0  0  0
  5 49  1  0  0  0  0
  6 34  1  0  0  0  0
  6 87  1  0  0  0  0
  7 41  1  0  0  0  0
  7 44  1  0  0  0  0
  8 46  1  0  0  0  0
  8 97  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 11 50  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 12 51  1  0  0  0  0
 13 17  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 18  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 21  1  0  0  0  0
 15 27  2  0  0  0  0
 16 22  1  0  0  0  0
 16 28  2  0  0  0  0
 17 21  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 22  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 29  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 30  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 31  2  0  0  0  0
 22 32  2  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 27 33  1  0  0  0  0
 27 76  1  0  0  0  0
 28 34  1  0  0  0  0
 28 77  1  0  0  0  0
 29 38  2  0  0  0  0
 29 39  1  0  0  0  0
 30 37  2  0  0  0  0
 30 40  1  0  0  0  0
 31 35  1  0  0  0  0
 31 78  1  0  0  0  0
 32 36  1  0  0  0  0
 32 79  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 37 41  1  0  0  0  0
 37 80  1  0  0  0  0
 38 42  1  0  0  0  0
 38 81  1  0  0  0  0
 39 43  2  0  0  0  0
 39 82  1  0  0  0  0
 40 45  2  0  0  0  0
 40 83  1  0  0  0  0
 41 46  2  0  0  0  0
 42 44  2  0  0  0  0
 42 84  1  0  0  0  0
 43 44  1  0  0  0  0
 43 85  1  0  0  0  0
 45 46  1  0  0  0  0
 45 86  1  0  0  0  0
 47 88  1  0  0  0  0
 47 89  1  0  0  0  0
 47 90  1  0  0  0  0
 48 91  1  0  0  0  0
 48 92  1  0  0  0  0
 48 93  1  0  0  0  0
 49 94  1  0  0  0  0
 49 95  1  0  0  0  0
 49 96  1  0  0  0  0
M  CHG  4   1  -1   2  -1   9   1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
133561671

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1000

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/OAAAAwAAAAAAAAAAAAAAAAAAAAA8eMGCAAAAAACxVAAAHgAACAAADCzBmAYyBoMABgCAAiBCAACCCAAgIAAIiAAOjIgNJiKGsRuGeCvkwBGLuAew0PMOoAABAAAQQABAAAIAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[[3-[4-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]phenoxy]-4-hydroxy-phenyl]methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol;diiodide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[3-[4-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]phenoxy]-4-hydroxyphenyl]methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol;diiodide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[[3-[4-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1<I>H</I>-isoquinolin-2-ium-1-yl)methyl]phenoxy]-4-hydroxyphenyl]methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1<I>H</I>-isoquinolin-2-ium-7-ol;diiodide

> <PUBCHEM_IUPAC_NAME>
1-[[3-[4-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]phenoxy]-4-hydroxyphenyl]methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol;diiodide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[[3-[4-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]phenoxy]-4-oxidanyl-phenyl]methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol;diiodide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[3-[4-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]phenoxy]-4-hydroxy-benzyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol;diiodide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H46N2O6.2HI/c1-40(2)17-15-28-22-38(45-6)39(46-7)24-31(28)32(40)18-25-8-11-29(12-9-25)47-37-20-26(10-13-34(37)42)19-33-30-23-35(43)36(44-5)21-27(30)14-16-41(33,3)4;;/h8-13,20-24,32-33H,14-19H2,1-7H3;2*1H

> <PUBCHEM_IUPAC_INCHIKEY>
YEDUOZGGRDDAGU-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
894.16018

> <PUBCHEM_MOLECULAR_FORMULA>
C39H48I2N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
894.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CC[N+]5(C)C)OC)O)O)OC)OC)C.[I-].[I-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CC[N+]5(C)C)OC)O)O)OC)OC)C.[I-].[I-]

> <PUBCHEM_CACTVS_TPSA>
77.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
894.16018

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
49

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  19  3
12  20  3
15  21  8
15  27  8
16  22  8
16  28  8
21  31  8
22  32  8
27  33  8
28  34  8
29  38  8
29  39  8
30  37  8
30  40  8
31  35  8
32  36  8
33  35  8
34  36  8
37  41  8
38  42  8
39  43  8
40  45  8
41  46  8
42  44  8
43  44  8
45  46  8

$$$$
