56962345 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 35 35 16 8 8 8 8 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 7 7 8 9 9 10 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 27 28 28 29 29 30 30 31 31 32 32 32 33 33 33 34 35 35 36 36 36 37 37 37 38 38 38 39 39 41 41 42 42 42 44 44 44 45 45 46 46 47 47 48 49 49 49 50 50 51 51 51 52 52 52 53 53 54 54 54 56 56 56 57 57 57 58 58 58 59 59 60 60 60 60 61 62 62 63 64 64 64 65 65 65 66 66 67 67 69 69 69 70 70 71 71 71 72 72 73 73 74 74 75 76 77 77 78 79 80 80 81 81 81 82 82 83 84 85 85 86 86 87 87 87 88 88 88 89 90 90 90 91 91 93 93 93 94 95 95 96 98 98 99 100 100 101 101 102 102 105 105 105 107 107 107 108 108 109 109 110 111 112 112 113 113 113 114 115 115 115 116 116 116 117 94 104 99 103 40 132 40 43 45 59 48 68 81 61 68 97 105 109 110 106 197 106 107 201 108 202 111 112 210 118 37 43 122 42 46 48 49 61 140 50 68 141 55 62 71 55 63 75 76 93 79 84 92 101 92 102 96 103 103 111 192 34 110 114 117 114 117 118 211 212 38 39 40 39 41 119 120 121 47 123 43 44 124 45 125 126 46 127 128 129 130 131 50 51 52 55 54 133 53 134 135 53 136 137 138 139 56 57 58 142 143 144 145 146 147 148 149 150 66 72 64 65 67 151 73 63 77 80 69 152 153 70 154 155 79 85 74 76 70 156 157 158 159 160 161 162 84 163 78 82 75 83 78 92 86 164 165 94 89 166 87 88 167 83 168 169 96 95 170 89 98 90 171 172 91 173 174 175 91 176 177 178 179 180 181 182 97 97 183 99 100 184 185 106 186 104 187 104 188 189 190 191 108 109 193 110 194 112 195 196 113 198 199 115 116 200 203 204 205 206 207 208 209 118 1 1 1 1 1 1 2 2 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 2 2 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 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 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 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 37 21 38 39 40 1 1 38 37 39 41 119 1 1 42 22 44 43 124 2 1 45 7 46 44 127 2 1 50 24 54 48 133 2 1 107 16 108 109 193 1 1 108 17 110 107 194 2 1 109 13 107 112 195 1 1 110 13 33 108 196 1 1 98 86 184 100 186 106 2 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 9.8578 20.4049 14.421 13.1368 14.1549 14.2594 11.6062 15.4562 17.7901 12.2769 18.4946 8.0761 3.0298 7.1149 8.847 1.133 0.4608 16.0965 4.3031 4.3031 12.5369 14.0549 11.4109 16.772 10.45 9.0562 15.8212 11.6062 17.9049 17.9049 14.2518 15.9155 2.2208 3.0298 1.7208 2.9019 12.4323 11.4378 11.8445 13.2413 10.6288 13.5549 13.4504 12.5768 12.4723 13.3858 9.7152 15.0495 10.5449 15.963 9.6789 11.0449 10.1789 16.0675 10.0449 16.1721 17.062 15.073 11.6062 16.1319 12.2769 9.713 8.847 17.0835 15.5455 10.7402 15.8212 17.6856 17.0852 16.1347 11.4285 12.4723 13.143 14.875 14.875 16.4049 9.713 14.009 10.7402 7.9809 18.7036 13.143 14.009 12.4723 9.8463 8.847 18.9115 19.5697 7.9809 19.9061 20.3128 17.4049 16.1319 9.8463 8.9402 13.3383 8.9402 8.847 13.4428 7.9809 18.9049 18.9049 14.921 19.4049 7.2082 7.9809 1.7208 1.4118 2.7208 2.2208 16.5033 3.3086 17.4978 1.4118 18.0856 17.9045 2.7208 3.3086 11.66 12.2752 11.3305 12.0353 10.6936 14.1446 12.512 11.9568 11.9523 13.0758 13.8874 9.6504 9.2136 13.6384 15.8982 9.3689 9.1419 11.3549 11.5818 9.6419 10.4889 11.4109 16.7072 16.7887 16.2369 15.5555 16.9972 17.6787 17.1269 15.1378 14.4564 15.0082 16.5696 17.2114 17.7002 15.0855 15.0841 17.7017 17.2152 16.3879 15.5983 11.5564 12.0352 11.3007 13.0092 10.2499 14.009 7.444 18.6712 12.606 14.009 9.8534 18.9115 18.2949 19.2052 20.0304 7.444 20.4957 19.7772 20.6772 20.8497 15.5426 16.3245 16.7212 8.4045 9.3839 12.9821 7.444 19.2149 19.2149 7.5161 6.67 6.9002 16.1677 2.0023 1.3148 3.3332 2.7732 7.1149 2.7514 3.4795 17.2456 1.3852 0 0.8222 17.584 18.45 18.5872 18.4709 18.1567 17.3381 4.6676 3.2663 2.2853 1.2124 16.1974 1.0445 10.9275 9.5262 8.5317 5.247 5.0653 7.1991 14.1974 5.6168 2.2228 9.8818 22.1383 22.1383 8.1217 10.1908 0.2925 8.2262 13.7129 8.3507 6.0834 15.6974 5.7978 16.9712 16.1664 15.3926 2.247 15.3313 17.0634 2.6537 2.0151 11.4696 12.0573 13.0084 14.731 9.3452 9.2407 10.1542 9.933 8.6529 6.9494 7.9439 6.7415 5.747 5.3402 9.0596 5.9789 15.1974 6.3856 14.6974 14.3313 13.8313 7.3801 16.0634 8.3746 7.2756 7.4846 4.247 17.9526 15.1974 17.6383 17.1383 18.26 18.7626 3.747 17.0021 6.2045 19.26 19.5706 17.1774 3.747 15.6974 16.6974 15.6974 16.1974 18.6383 15.1974 2.747 17.6383 7.6058 16.6974 17.1974 2.747 4.2816 19.1383 8.584 7.1058 18.6383 8.6885 7.7749 16.1974 14.4421 2.2123 3.7678 2.247 2.7262 20.1383 1.2524 20.6383 15.3313 17.0634 1.9106 16.1974 2.7195 21.6383 8.9307 9.8818 8.9307 10.4696 1.2061 8.1217 1.3106 12.0573 0.5016 2.2242 13.0084 13.8174 8.6618 10.6002 10.5009 7.9862 8.0363 7.141 7.3581 6.7415 6.0846 4.8033 4.9758 9.6762 8.6952 11.2919 5.769 15.2343 14.3874 13.7944 14.6413 13.5213 13.2944 16.3174 5.1812 8.3098 8.9912 8.4394 6.659 7.2108 7.8922 8.1012 7.5494 6.868 17.5134 17.6533 18.3237 19.1783 18.3486 19.1941 19.8662 20.1366 19.8816 16.5707 17.3052 17.7841 4.057 18.9483 14.5774 17.3283 6.9866 17.0074 17.8174 4.9016 9.204 8.6488 6.6042 6.6909 18.9483 8.8801 9.2949 7.2733 8.0849 14.2495 13.8528 14.6347 4.0799 20.4483 0.8376 20.3283 14.7944 17.6003 3.2576 3.0274 2.1814 2.5815 8.3783 10.4941 9.0277 10.751 22.7583 7.8499 7.5257 0.7442 7.5553 9.7759 11.8657 0.1372 0 0.866 1.972 2.7906 2.4763 7.7246 15.2325 14.7958 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 6 5 6 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 8 8 5 5 6 6 3 3 25 25 26 26 27 27 28 28 29 29 30 30 31 31 33 33 34 35 35 37 38 42 45 50 59 59 62 62 63 66 66 67 67 72 73 73 74 74 75 77 79 80 82 85 86 94 95 96 101 102 107 108 109 110 99 103 55 62 55 63 75 76 79 84 92 101 92 102 96 103 34 114 117 114 117 21 41 43 7 24 66 72 63 77 80 79 85 74 76 84 78 82 75 83 78 86 94 89 83 95 89 97 97 99 104 104 16 17 112 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2920 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 25 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 25 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE004018000000000000000018006001E3C58B163C78C1020000000058B1FE00001E0458080001AFBCE5DF06BFDFF7CC1608AE0337F77C0092F8AF77BABD1DD8B5BE7CF98F7EF2E4FDFB9F7D28EFDF1BDBFBB7FEF9EF8FE800005200020428D00000A400040850000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,2S)-1-[[(2S,4R)-4-[[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)thiazol-4-yl]-4-quinolyl]oxy]-1-[(2S)-2-(cyclopentoxycarbonylamino)-3,3-dimethyl-butanoyl]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid;(E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-indole-6-carbonyl]amino]cyclobutyl]-3-methyl-benzimidazol-5-yl]prop-2-enoic 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 (1R,2S)-1-[[[(2S,4R)-4-[[8-bromo-7-methoxy-2-[2-[(2-methyl-1-oxopropyl)amino]-4-thiazolyl]-4-quinolinyl]oxy]-1-[(2S)-2-[[cyclopentyloxy(oxo)methyl]amino]-3,3-dimethyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-2-ethenyl-1-cyclopropanecarboxylic acid;(E)-3-[2-[1-[[[2-(5-bromo-2-pyrimidinyl)-3-cyclopentyl-1-methyl-6-indolyl]-oxomethyl]amino]cyclobutyl]-3-methyl-5-benzimidazolyl]-2-propenoic 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 (1<I>R</I>,2<I>S</I>)-1-[[(2<I>S</I>,4<I>R</I>)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2<I>S</I>)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(<I>E</I>)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic 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 (1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic 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 (1R,2S)-1-[[(2S,4R)-4-[8-bromanyl-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-2-ethenyl-cyclopropane-1-carboxylic acid;(E)-3-[2-[1-[[2-(5-bromanylpyrimidin-2-yl)-3-cyclopentyl-1-methyl-indol-6-yl]carbonylamino]cyclobutyl]-3-methyl-benzimidazol-5-yl]prop-2-enoic acid;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 (1R,2S)-1-[[(2S,4R)-4-[[8-bromo-2-[2-(isobutyrylamino)thiazol-4-yl]-7-methoxy-4-quinolyl]oxy]-1-[(2S)-2-(cyclopentoxycarbonylamino)-3,3-dimethyl-butanoyl]prolyl]amino]-2-vinyl-cyclopropanecarboxylic acid;(E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-indole-6-carbonyl]amino]cyclobutyl]-3-methyl-benzimidazol-5-yl]acrylic 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/C40H49BrN6O9S.C34H33BrN6O3.C8H12N4O5/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41;1-40-26-17-22(10-11-24(26)29(21-6-3-4-7-21)30(40)31-36-18-23(35)19-37-31)32(44)39-34(14-5-15-34)33-38-25-12-8-20(9-13-28(42)43)16-27(25)41(33)2;9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48);8-13,16-19,21H,3-7,14-15H2,1-2H3,(H,39,44)(H,42,43);2-5,8,13-15H,1H2,(H2,9,16)/b;13-9+;/t21-,23-,27+,32-,40-;;3-,4-,5-,8-/m1.1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CFFHLOHKBIXSPS-HDMVDIKISA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1766.50498 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C82H94Br2N16O17S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1767.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C(=O)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3Br)OC)C(=C2)OC4CC(N(C4)C(=O)C(C(C)(C)C)NC(=O)OC5CCCC5)C(=O)NC6(CC6C=C)C(=O)O.CN1C2=C(C=CC(=C2)C(=O)NC3(CCC3)C4=NC5=C(N4C)C=C(C=C5)C=CC(=O)O)C(=C1C6=NC=C(C=N6)Br)C7CCCC7.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)C(=O)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3Br)OC)C(=C2)O[C@@H]4C[C@H](N(C4)C(=O)[C@H](C(C)(C)C)NC(=O)OC5CCCC5)C(=O)N[C@@]6(C[C@H]6C=C)C(=O)O.CN1C2=C(C=CC(=C2)C(=O)NC3(CCC3)C4=NC5=C(N4C)C=C(C=C5)/C=C/C(=O)O)C(=C1C6=NC=C(C=N6)Br)C7CCCC7.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 2021.05.07 485 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1764.50703 118 9 9 0 1 1 0 0 3 -1