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1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 19 21 25 23 31 2 1 20 22 24 26 32 1 1 21 19 33 27 77 2 1 22 20 28 34 78 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 10.5509 10.5509 18.4167 3.1878 12.8022 8.8022 20.1984 1.4061 20.1984 1.4061 13.2041 14.9362 8.4003 6.6682 13.2041 8.4003 11.3022 10.3022 15.8022 5.8022 16.6682 4.9362 15.8022 5.8022 14.8022 6.8022 17.5343 4.0702 16.6682 4.9362 15.3022 6.3022 16.6682 4.9362 17.5343 4.0702 14.3022 7.3022 18.4282 3.1762 15.8022 5.8022 18.4282 3.1762 13.3022 8.3022 19.3343 2.2702 19.3343 2.2702 15.8022 14.9362 5.8022 6.6682 14.0702 14.9362 7.5343 6.6682 14.0702 7.5343 19.2768 2.3276 11.8022 9.8022 11.3022 10.3022 21.0663 0.5381 20.1945 1.4099 12.3381 15.8022 9.2663 5.8022 13.2041 8.4003 16.1313 5.4731 15.1916 15.5902 6.4128 6.0143 14.9099 14.2196 6.6946 7.3848 16.2697 17.0668 5.3347 4.5377 15.8392 14.9922 14.7653 5.7653 6.6122 6.8392 17.2788 16.8803 4.3256 4.7242 14.1946 14.8848 7.4099 6.7196 18.421 3.1834 13.4099 12.7196 8.1946 8.8848 16.3392 14.9362 5.2653 6.6682 19.593 19.8102 18.9606 2.0114 1.7943 2.6438 11.1946 11.8848 10.4099 9.7196 20.7584 21.6044 21.3742 0.8461 0 0.2302 19.5745 20.1921 20.8145 2.0299 1.4123 0.7899 12.6481 11.8012 12.0281 16.1122 16.3392 15.4922 8.9563 9.8033 9.5763 5.4922 5.2653 6.1122 13.8241 13.2041 12.5841 7.7803 8.4003 9.0203 2.5132 0 17.294 9.0287 14.0274 12.2953 16.2836 10.0391 14.2353 12.0874 17.2594 20.2594 9.0633 6.0633 19.2594 7.0633 14.8934 11.4293 15.7594 10.5633 16.2594 10.0633 14.7594 11.5633 15.7594 10.5633 15.7594 10.5633 14.2594 12.0633 16.6255 9.6973 17.2594 9.0633 14.7594 11.5633 14.8934 11.4293 16.2941 10.0286 17.7594 8.5633 14.2248 12.0979 14.8934 11.4293 15.7803 10.5425 14.7386 11.5841 18.7594 17.2594 7.5633 9.0633 17.7594 19.2594 8.5633 7.0633 18.7594 7.5633 17.804 8.5187 14.0274 12.2953 13.1614 13.1614 15.7869 10.5358 13.2353 13.0874 17.7594 20.7594 8.5633 5.5633 20.2594 6.0633 16.5694 9.7533 14.8671 14.1768 11.4556 12.1459 16.37 15.9715 9.9527 10.3512 13.7845 13.7845 12.5382 12.5382 16.9355 17.1624 16.3155 9.3873 9.1603 10.0073 17.1518 17.842 9.171 8.4807 14.2828 14.6814 12.0399 11.6414 13.6048 12.7179 15.504 15.1055 10.8187 11.2173 19.0694 16.6394 7.2533 9.6833 17.2707 18.1202 18.3373 9.052 8.2025 7.9854 12.5508 12.9493 13.7719 13.3734 15.2488 15.479 16.3251 11.0739 10.8437 9.9977 13.2377 12.6153 13.2329 13.085 13.7074 13.0898 18.2964 18.0694 17.2225 20.2225 21.0694 21.2964 8.0264 8.2533 9.1002 6.1002 5.2533 5.0264 20.2594 20.8794 20.2594 6.0633 5.4433 6.0633 5 6 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 19 20 21 22 27 27 28 28 35 36 39 40 41 41 42 42 43 44 47 48 51 52 53 54 55 56 57 58 31 32 33 34 35 39 36 40 43 44 47 48 51 52 53 54 49 50 49 50 56 55 58 57 59 59 60 60 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1540 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 18 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 29 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F3E000600000000000000000000000000000000003C78C1820000000000B15400001E00000000000C2CE19806320E83000400880220D208008208002020000088010E8C880D273284B11B86302A67C0158AA807F3F0FF0EA0000108001840004000021000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 O1-[3-[(1S,2R)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] O4-[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate;dichloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butanedioic acid O1-[3-[(1S,2R)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] ester O4-[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] ester;dichloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-<I>O</I>-[3-[(1<I>S</I>,2<I>R</I>)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1<I>H</I>-isoquinolin-2-ium-2-yl]propyl] 4-<I>O</I>-[3-[(1<I>R</I>,2<I>S</I>)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1<I>H</I>-isoquinolin-2-ium-2-yl]propyl] butanedioate;dichloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-O-[3-[(1S,2R)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate;dichloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 O1-[3-[(1S,2R)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] O4-[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate;dichloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 succinic acid O1-[3-[(1S,2R)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] ester O4-[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] ester;dichloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C56H78N2O16.2ClH/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6;;/h29-34,39-40H,15-28H2,1-14H3;2*1H/q+2;;/p-2/t39-,40+,57-,58+;; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 APADFLLAXHIMFU-LGIHQUBZSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1104.4728398 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C56H78Cl2N2O16 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1106.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[N+]1(CCC2=CC(=C(C(=C2C1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N+]4(CCC5=CC(=C(C(=C5C4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C.[Cl-].[Cl-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[N@+]1(CCC2=CC(=C(C(=C2[C@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N@+]4(CCC5=CC(=C(C(=C5[C@@H]4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C.[Cl-].[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 163 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1104.4728398 76 4 4 0 0 0 0 0 3 -1