70181069 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 17 17 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 4 -1 7 1 1 2 3 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 30 31 31 32 32 33 33 34 34 34 36 37 37 38 38 39 39 40 41 41 42 30 35 40 17 23 29 9 11 12 13 20 24 29 14 18 43 14 15 16 44 15 45 46 16 47 48 17 19 49 50 51 52 53 54 55 20 21 22 56 57 58 59 60 61 62 25 26 27 28 24 63 64 65 66 30 67 31 68 32 69 33 70 34 35 35 71 36 72 36 73 37 74 75 76 38 39 40 77 41 78 42 42 79 80 1 1 1 1 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 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 9 7 14 18 43 3 1 13 7 17 19 49 3 1 17 5 13 20 21 3 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 2.0392 0.4009 9.8217 5.1627 3.7673 6.9239 4.0262 5.6992 3.0484 4.285 2.6534 5.4251 3.7673 3.9144 2.3114 5.6839 4.0262 2.0824 2.8014 4.9921 3.1198 1.8236 4.4744 5.4404 3.0327 2.3007 0.8577 2.5307 6.6651 2.1265 1.3944 0.5989 2.2719 7.3722 1.3072 1.306 8.3382 8.597 9.0453 9.5629 10.0112 10.27 2.6638 4.271 2.0751 2.8879 5.2302 6.0191 3.3289 4.4961 3.6512 2.1171 1.7257 6.2779 5.8788 1.4648 2.0284 2.641 2.2025 2.9619 5.5 4.7301 3.9666 4.7365 5.4944 6.058 3.5406 2.3547 0.4193 3.1296 0.8865 0 2.7103 6.8644 7.6342 1.1455 8.1586 8.8848 10.4496 10.8689 0 1.1472 4.3905 12.5134 1.8717 3.6141 4.7695 2.3893 6.584 5.7354 4.1775 4.2607 3.8036 7.084 5.1172 5.2266 2.8376 6.8429 3.5447 3.0964 2.4151 7.8088 1.1646 1.4234 1.4188 2.9886 8.0676 8.5159 2.6482 0.9962 2.5659 9.0335 9.4818 1.941 1.5698 9.7406 2.1999 3.1658 1.4928 3.4246 1.7516 2.7175 6.0978 5.1156 3.9542 3.6035 3.6721 4.0829 4.242 7.2986 7.6454 5.7059 4.914 5.0488 5.8151 6.7888 6.2252 4.1436 3.3843 2.9459 3.4521 3.6584 0.809 0.6027 0.8058 1.3694 1.0632 3.6062 7.6292 8.3554 2.9216 9.194 9.9202 1.5854 1.3791 10.3395 3.6042 0.8939 1.3132 2.878 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 13 17 21 21 22 22 25 26 27 28 30 31 32 33 37 37 38 39 40 41 18 19 21 25 26 27 28 30 31 32 33 35 35 36 36 38 39 40 41 42 42 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 891 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F30000700000000000000000000000000000000003C78F1620000000000015000001E02000000000D6EE19826320083000400880221521000020000200500088A41080A880A263281F71987300024C60198A80798C8E08E84000020000000040800004000000008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[1-(2-benzylquinuclidin-1-ium-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(3-chlorophenyl)ethanone;chloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-chlorophenyl)-1-[2-(3,4-dichlorophenyl)-2-[1-[2-(phenylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]ethyl]-4-morpholinyl]ethanone;chloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[1-(2-benzyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(3-chlorophenyl)ethanone;chloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[1-(2-benzyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(3-chlorophenyl)ethanone;chloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-chlorophenyl)-1-[2-(3,4-dichlorophenyl)-2-[1-[2-(phenylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]ethyl]morpholin-4-yl]ethanone;chloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[1-(2-benzylquinuclidin-1-ium-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholino]-2-(3-chlorophenyl)ethanone;chloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H38Cl3N2O2.ClH/c1-24(39-15-12-26(13-16-39)20-30(39)19-25-6-3-2-4-7-25)34(28-10-11-31(36)32(37)22-28)23-38(14-17-41-34)33(40)21-27-8-5-9-29(35)18-27;/h2-11,18,22,24,26,30H,12-17,19-21,23H2,1H3;1H/q+1;/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FVHXDPWPAVDOTB-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 648.165789 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H38Cl4N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 648.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1(CN(CCO1)C(=O)CC2=CC(=CC=C2)Cl)C3=CC(=C(C=C3)Cl)Cl)[N+]45CCC(CC4)CC5CC6=CC=CC=C6.[Cl-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1(CN(CCO1)C(=O)CC2=CC(=CC=C2)Cl)C3=CC(=C(C=C3)Cl)Cl)[N+]45CCC(CC4)CC5CC6=CC=CC=C6.[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 29.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 646.168739 42 3 0 3 0 0 0 0 2 -1