54767914 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 17 16 15 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 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 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 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 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 1 1 2 2 3 3 3 3 4 5 6 7 8 9 10 11 12 13 15 16 16 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 26 26 26 27 27 27 28 28 28 29 29 30 30 31 31 31 32 32 32 33 34 34 35 35 35 36 36 36 37 37 38 38 39 39 40 41 41 42 42 42 43 43 44 44 44 45 45 45 46 46 46 47 48 48 49 49 49 50 50 51 51 51 52 52 52 53 53 54 54 55 55 55 56 57 58 59 59 60 60 60 61 61 62 62 63 63 64 65 65 66 66 68 68 69 70 71 71 72 72 72 73 74 74 75 75 75 76 76 76 77 79 79 79 80 80 81 83 83 83 84 84 84 85 85 85 86 86 86 87 87 87 88 88 89 89 90 91 91 92 93 95 95 95 96 96 97 98 99 100 100 101 101 101 102 103 104 104 105 105 106 107 108 108 109 109 110 110 111 111 112 115 116 116 117 117 118 118 119 73 81 82 13 14 41 46 56 57 113 113 113 114 114 114 115 130 47 53 65 58 67 72 67 78 83 89 90 87 182 88 183 91 185 94 41 47 125 48 54 58 59 67 151 69 70 77 82 82 84 168 33 90 92 93 92 93 94 186 187 95 97 100 96 106 98 106 40 99 103 42 43 43 44 120 121 122 45 123 124 49 126 127 50 128 129 48 51 131 52 132 133 56 57 53 134 135 55 136 137 54 138 139 140 60 141 142 62 63 59 61 143 61 144 145 146 147 64 148 64 149 150 66 68 69 71 70 152 73 77 74 153 75 76 154 78 78 155 79 156 157 80 158 159 81 80 160 161 162 163 164 165 166 167 85 86 169 170 171 172 173 174 175 88 89 176 90 177 91 178 179 180 181 184 94 99 188 189 97 98 190 102 105 102 191 103 104 108 192 107 109 113 107 193 111 194 112 195 110 196 112 114 115 116 197 117 118 198 119 199 119 200 201 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 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 2 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 41 3 26 42 43 1 1 42 41 43 44 120 1 1 48 27 51 47 131 2 1 53 16 54 51 138 2 1 59 28 61 58 143 2 1 87 22 88 89 176 1 1 88 23 90 87 177 2 1 89 21 87 91 178 1 1 90 21 32 88 179 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 17.2286 16.5304 10.6301 11.9885 8.577 8.2702 9.2702 10.2702 6.6721 8.0382 7.0382 18.7282 11.1301 11.4961 10.6301 13.194 13.2986 12.994 11.3748 16.2182 3.0298 1.133 0.4608 4.3031 4.3031 9.764 12.3621 12.7171 16.194 17.1885 18.31 2.2208 3.0298 1.7208 2.9019 14.4664 17.1446 17.1446 12.7343 11.8683 9.764 8.898 9.7643 8.032 8.032 10.4564 10.6301 11.4961 8.7391 10.2829 11.7053 8.7391 12.694 13.0991 9.4462 11.0488 9.3431 12.3621 12.0852 10.4121 11.1192 10.8752 9.1695 9.9356 14.194 14.694 12.362 14.694 15.694 15.694 14.1594 12.6388 16.2287 14.6732 11.6738 13.1863 16.194 15.7148 11.6249 12.5597 15.7873 17.3965 15.7215 19.119 20.0326 19.0145 1.7208 1.4118 2.7208 2.2208 3.3086 1.4118 2.7208 3.3086 13.6003 16.1984 15.3324 16.1984 12.7343 14.4664 10.1362 15.3324 11.0023 9.2702 11.8683 17.7282 11.0023 10.1362 8.4042 8.4042 18.7282 9.2702 9.2702 7.5382 19.2282 19.2282 20.2282 20.2282 20.7282 8.4729 10.3749 9.5522 7.8199 7.4214 9.2271 7.4331 7.722 9.8738 11.067 10.8201 10.8091 9.338 9.0491 11.7062 11.0888 8.1402 8.4291 12.3566 13.4646 13.6356 8.9383 9.7082 12.6903 10.92 10.1501 10.6114 11.3813 11.3501 8.5869 9.8279 13.3292 14.384 13.5394 12.2224 14.3611 11.5747 11.0547 13.6262 13.6668 11.0122 11.4665 12.2801 13.0808 15.1808 16.2596 15.4136 15.1834 18.3748 19.1838 19.7804 20.599 20.2847 19.6311 18.9497 18.3979 1.1085 0.9734 3.3332 2.7732 2.7514 3.4795 1.3852 0 0.8221 4.6676 3.2663 2.2853 13.2018 13.9989 15.3324 13.9294 15.3324 11.8683 10.4653 10.6732 7.8672 9.2702 18.9182 20.5382 20.5382 21.3482 11.882 6.8189 9.6927 11.9631 11.3616 18.3065 17.3065 18.3065 21.8065 22.1725 20.4404 17.0744 8.8267 10.1927 6.6927 10.1336 7.0433 3.1043 3.7194 13.6638 9.5889 7.8288 9.8979 7.9333 13.42 8.1927 7.6927 4.8141 10.1336 8.2971 6.9122 11.1767 11.7645 12.7155 14.4381 18.3065 18.0017 19.6112 19.3065 19.8065 9.1927 9.6927 10.1932 9.1927 8.1927 10.6775 7.6927 8.1927 7.4856 11.6624 9.1646 6.4856 9.2676 8.3598 5.7785 12.3051 12.0044 6.6927 5.5891 6.0373 5.3302 13.29 12.9892 13.632 10.1336 10.9997 3.8793 9.2676 10.9997 9.2676 11.8936 2.1695 11.8936 12.7997 1.9074 1.3327 8.4016 12.7997 0.9085 0.5534 7.488 7.3189 14.5317 7.5 7.0932 8.4945 8.6378 9.5889 8.6378 10.1767 7.8288 11.7645 12.7155 13.5245 17.8065 18.3065 17.8065 19.3065 18.3065 19.3065 19.8065 19.8065 19.3065 19.3065 17.8065 18.8065 18.3065 20.8065 19.8065 20.8065 18.8065 21.3065 18.3065 21.3065 17.9404 19.6725 17.9404 19.6725 18.8065 10.4288 10.3008 10.7758 9.7754 9.0851 7.8827 8.3532 7.6558 10.8896 10.7852 8.2898 8.6933 7.3252 8.0226 9.7846 9.2306 6.6461 5.9487 9.7877 7.859 8.6706 5.4229 5.2166 5.7238 6.393 6.5993 4.9746 4.7683 13.6885 13.2013 14.2426 4.9132 8.7307 11.8864 2.6288 13.3354 2.5194 1.8728 0.8958 1.7245 1.0034 0.3091 0 0.2175 7.3591 14.8396 15.0698 14.2238 6.2956 6.8834 6.5268 6.841 7.6596 8.5593 9.1111 8.4297 8.7348 9.1505 8.7348 10.4581 7.557 7.2328 7.2624 9.483 11.5729 7.4317 14.9397 14.5029 17.3315 17.3315 17.1865 19.6165 20.4265 17.1865 17.9965 21.1165 19.4965 21.9265 20.2094 17.4035 20.2094 18.8065 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 8 8 5 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 29 29 30 30 32 32 33 34 34 36 36 37 37 38 38 39 39 40 41 42 48 50 50 53 56 57 59 62 63 65 65 66 66 68 69 71 73 74 77 87 88 89 90 96 98 99 100 101 101 103 104 105 108 109 110 111 111 115 116 117 118 81 82 69 70 77 82 33 92 93 92 93 97 100 96 106 98 106 40 99 103 3 120 131 56 57 16 62 63 28 64 64 66 68 69 71 70 73 74 78 78 81 22 23 91 32 97 102 105 102 104 108 107 109 107 112 110 112 115 116 117 118 119 119 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2770 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 32 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFDC24400000000000000000018000001E2C58B123C78F1820000000058B1FE00001F0E180820000D3EEDDF3EBFDFF7CC1638AE4337777C8092FCAF73BEF91DD8B5BE7F998F7EF3E5FBFBDFFC28EFDE1BDBE827FAF9EF8EE000022200120810C000044400241020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;[(1S,4R,6R,14S,18R)-18-[[8-chloro-2-[2-(isopropylamino)thiazol-4-yl]-7-methoxy-4-quinolyl]oxy]-14-(cyclopentoxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[6-[2,4-bis(trifluoromethyl)phenyl]-3-pyridazinyl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;[(1S,4R,6R,14S,18R)-18-[[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-4-thiazolyl]-4-quinolinyl]oxy]-14-[[cyclopentyloxy(oxo)methyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;[(1<I>S</I>,4<I>R</I>,6<I>R</I>,14<I>S</I>,18<I>R</I>)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.0<SUP>4,6</SUP>]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid;1-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;[(1S,4R,6R,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2,6-bis(fluoranyl)phenyl]methyl-[(1S,4R,6R,14S,18R)-18-[8-chloranyl-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-bis(oxidanylidene)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]phosphinic acid;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;[(1S,4R,6R,14S,18R)-18-[[8-chloro-2-[2-(isopropylamino)thiazol-4-yl]-7-methoxy-4-quinolyl]oxy]-14-(cyclopentoxycarbonylamino)-2,15-diketo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]-(2,6-difluorobenzyl)phosphinic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C46H56ClF2N6O8PS.C25H14F7N5.C8H12N4O5/c1-26(2)50-44-52-36(25-65-44)35-21-39(30-18-19-38(61-3)40(47)41(30)51-35)62-29-20-37-42(56)54-46(64(59,60)24-31-32(48)15-11-16-33(31)49)22-27(46)12-7-5-4-6-8-17-34(43(57)55(37)23-29)53-45(58)63-28-13-9-10-14-28;26-19-4-2-1-3-17(19)23-33-21-9-10-37(13-22(21)34-23)12-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)11-18(16)25(30,31)32;9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h11,15-16,18-19,21,25-29,34,37H,4-10,12-14,17,20,22-24H2,1-3H3,(H,50,52)(H,53,58)(H,54,56)(H,59,60);1-11,13H,12H2;2-5,8,13-15H,1H2,(H2,9,16)/t27-,29-,34+,37+,46-;;3-,4-,5-,8-/m1.1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OVBJGZBMSSEAGV-QSUFHGRPSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1717.5219671 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C79H82ClF9N15O13PS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1719.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3Cl)OC)C(=C2)OC4CC5C(=O)NC6(CC6CCCCCCCC(C(=O)N5C4)NC(=O)OC7CCCC7)P(=O)(CC8=C(C=CC=C8F)F)O.C1=CC=C(C(=C1)C2=NC3=CN(C=CC3=N2)CC4=NN=C(C=C4)C5=C(C=C(C=C5)C(F)(F)F)C(F)(F)F)F.C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3Cl)OC)C(=C2)O[C@@H]4C[C@H]5C(=O)N[C@]6(C[C@H]6CCCCCCC[C@@H](C(=O)N5C4)NC(=O)OC7CCCC7)P(=O)(CC8=C(C=CC=C8F)F)O.C1=CC=C(C(=C1)C2=NC3=CN(C=CC3=N2)CC4=NN=C(C=C4)C5=C(C=C(C=C5)C(F)(F)F)C(F)(F)F)F.C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 410 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1717.5219671 119 9 9 0 0 0 0 0 3 -1