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1 35 14 39 34 94 2 1 37 15 38 40 95 1 1 46 16 49 52 108 1 1 47 17 44 48 109 1 1 53 18 54 55 115 1 1 54 7 53 62 116 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 5.0508 4.9256 8.5771 9.4431 10.3091 13.0406 8.4182 7.1022 11.4739 11.3087 8.3344 3.2163 7.711 9.4431 12.0412 8.5771 11.7983 9.7085 10.3091 10.5433 3.7196 4.1867 5.1996 2.5033 3.2198 5.2829 2 5.047 5.911 6.8171 5.911 7.711 6.8171 8.5771 9.4431 8.5771 11.1752 11.3844 10.3091 10.3091 12.3731 12.7782 8.5771 12.0412 10.3091 7.711 11.5395 10.5397 6.7262 9.4431 11.1752 7.711 10.0912 9.3841 11.0912 10.0585 9.4431 11.1752 10.3091 6.0835 6.3842 9.6429 5.0986 5.3994 4.7566 10.3173 11.1752 9.4431 9.9346 8.9431 8.5605 10.1607 9.1692 3.8649 4.1034 5.8163 5.1241 2.846 1.9769 2.6022 3.3264 5.3158 5.9015 1.4735 1.6574 4.4368 4.8326 5.3735 7.2217 6.4235 7.7176 6.4235 7.2217 9.98 10.4881 11.3853 10.7679 10.5212 10.9197 12.9627 12.2443 13.1436 13.3147 9.114 8.8871 8.0402 8.2671 7.499 11.1674 10.6342 9.9527 8.9062 11.7121 12.3972 10.4356 8.9457 9.515 9.7602 10.602 8.9062 11.7121 6.2955 6.7827 10.2418 9.8034 9.044 9.0938 4.7001 5.1874 4.146 11.4852 11.7121 10.8652 9.7531 8.9062 9.1331 7.9458 10.5381 8.932 7.7197 3.8463 1.4712 3.8221 0.3221 -0.1779 -0.213 -2.385 -2.4712 -3.7571 -4.42 -4.8116 5.4931 2.3221 1.3221 0.8221 -0.1779 -2.1262 -3.7571 6.8221 -6.2677 6.3572 4.3496 6.5681 7.2155 4.0945 5.5716 6.3514 2.8463 2.343 2.8568 1.3013 1.3221 0.7875 2.8221 2.3221 0.8221 1.3221 2.294 2.8221 0.8221 2.397 1.4892 1.8222 -0.1779 3.8221 -0.6779 -1.1602 -1.1818 -0.8515 4.3221 4.3221 -1.6779 -2.8333 -2.1262 -2.8333 -2.0585 5.3221 5.3221 5.8221 -0.0855 -1.7911 -1.1602 -0.2591 -1.9649 -1.1988 -4.5505 7.3221 7.3221 -5.4744 -5.6049 -6.5288 -7.1916 -7.3221 6.96 3.7352 6.6317 7.1835 7.7322 7.543 4.0402 3.4838 4.9524 5.6139 6.6789 5.8346 2.9563 2.2645 2.034 3.3266 3.3358 0.4722 0.3085 0.3177 2.0121 1.8226 2.914 2.36 2.2395 2.9298 2.5888 3.0035 0.9884 1.8 -0.4879 2.3591 2.1322 1.2852 -0.0953 -1.6562 -0.5691 -0.9824 4.0121 4.0121 -2.2866 -3.3488 -1.6878 -1.7601 -2.602 -2.3568 5.6321 5.6321 0.4971 -2.2661 -1.3207 -0.5614 -0.9998 -3.8381 0.2158 -2.5475 -1.3065 6.7852 7.6321 7.8591 7.8591 7.6321 6.7852 -6.6097 -7.6835 -7.8949 -4.8925 8 8 6 6 5 6 5 8 8 6 6 8 8 8 8 5 6 8 8 8 8 8 8 8 8 8 8 20 20 22 29 32 35 37 45 45 46 47 49 49 50 51 53 54 57 58 60 61 63 64 69 70 71 72 69 72 1 28 91 39 95 50 51 49 48 60 61 57 58 18 62 59 59 63 64 65 65 70 71 73 73 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2010 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFC004000000000000000000000000001600000003C78B162C00000000001D000001E04100800000D3CE5DE06BECE93C81608A803B5F75C0482802037623008D8A1BF6CD80A66FEF295B397714866F611F8D907BDC9A08E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3S,6S,12R,15S,16R,19S,22S,25R)-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-25-[[(3S)-quinuclidin-3-yl]sulfanylmethyl]-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.06,10]hexacosan-15-yl]-3-hydroxy-pyridine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3S,6S,12R,15S,16R,19S,22S,25R)-25-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]thio]methyl]-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.06,10]hexacosan-15-yl]-3-hydroxy-2-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(3<I>S</I>,6<I>S</I>,12<I>R</I>,15<I>S</I>,16<I>R</I>,19<I>S</I>,22<I>S</I>,25<I>R</I>)-25-[[(3<I>S</I>)-1-azabicyclo[2.2.2]octan-3-yl]sulfanylmethyl]-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.0<SUP>6,10</SUP>]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3S,6S,12R,15S,16R,19S,22S,25R)-25-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]sulfanylmethyl]-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.06,10]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3S,6S,12R,15S,16R,19S,22S,25R)-25-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]sulfanylmethyl]-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptakis(oxidanylidene)-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.06,10]hexacosan-15-yl]-3-oxidanyl-pyridine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3S,6S,12R,15S,16R,19S,22S,25R)-3-[4-(dimethylamino)benzyl]-12-ethyl-2,5,11,14,18,21,24-heptaketo-4,16-dimethyl-19-phenyl-25-[[[(3S)-quinuclidin-3-yl]thio]methyl]-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.06,10]hexacosan-15-yl]-3-hydroxy-picolinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C53H67N9O10S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65)/t31-,35+,37-,38+,39+,40+,43-,44+,45+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WTHRRGMBUAHGNI-LCYNINFDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1021.47316054 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C53H67N9O10S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1022.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CC(C(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CSC6CN7CCC6CC7)CC8=CC=C(C=C8)N(C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3C[C@H](C(=O)C[C@H]3C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CS[C@@H]6CN7CCC6CC7)CC8=CC=C(C=C8)N(C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 257 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1021.47316054 73 9 9 0 0 0 0 0 1 -1