46178274 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 35 16 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 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 4 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 23 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 31 31 32 32 32 34 34 34 35 35 36 36 37 37 38 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 46 46 47 47 47 48 48 49 49 49 50 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10 57 64 113 1 1 60 10 21 58 114 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 3.1878 7.7509 6.4668 7.4849 7.5894 4.9362 8.7862 11.1201 11.8245 7.7859 5.8891 5.2168 1.4061 9.0592 9.0592 9.4265 5.8668 7.3849 10.102 4.9362 6.9769 7.5818 7.7859 6.4769 9.2454 7.658 5.7623 4.7678 5.1745 6.5713 3.9588 6.8849 6.7804 5.9068 5.8022 6.7158 3.0452 8.3794 9.293 9.3975 9.502 10.392 8.403 4.9362 11.0155 4.0702 12.0336 5.8022 12.2415 12.8996 13.236 13.6428 4.0702 5.8022 3.1762 3.1762 6.4769 6.1679 7.4769 6.9769 2.2702 6.6682 2.2702 8.0647 6.7728 6.1679 8.2509 7.4769 0.5381 8.0647 9.8332 10.8278 11.4155 11.2345 4.99 5.6052 4.6605 5.3652 4.0236 7.4746 5.842 5.2867 5.2822 6.4058 7.2174 2.9804 2.5436 6.9684 9.2282 10.0372 10.1186 9.5668 8.8854 10.3272 11.0086 10.4568 8.4678 7.7864 8.3382 12.0012 6.3392 12.2415 11.6249 12.5352 13.3604 13.8257 13.1071 14.0072 14.1797 3.1834 5.8645 6.0709 8.0893 6.4245 1.7344 7.5074 8.2356 6.312 6.1413 4.7561 5.5782 9.4236 0.8461 0 0.2302 9.4976 10.5756 8.0224 7.0413 10.9139 11.78 11.9171 11.8009 11.4867 10.6681 1.2124 1.0445 10.9275 9.5262 8.5317 5.247 5.0653 7.1991 5.6168 15.6532 13.8931 15.9622 2.2228 13.9976 19.4843 0.2925 8.3507 6.0834 5.7978 2.247 17.241 2.6537 17.8288 18.7798 2.0151 20.5024 9.3452 9.2407 10.1542 9.933 8.6529 6.9494 7.9439 6.7415 5.747 5.3402 9.0596 5.9789 6.3856 7.3801 8.3746 7.2756 7.4846 4.247 6.2045 3.747 7.6058 3.747 8.584 7.1058 8.6885 7.7749 2.747 2.747 4.2816 2.2123 14.7021 15.6532 14.7021 16.241 3.7678 2.247 2.7262 13.8931 1.2524 17.8288 1.9106 18.7798 2.7195 19.5888 1.2061 1.3106 0.5016 2.2242 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 5.1812 8.3098 8.9912 8.4394 6.659 7.2108 7.8922 8.1012 7.5494 6.868 6.9866 4.057 9.204 8.6488 6.6042 6.6909 8.8801 9.2949 7.2733 8.0849 4.9016 14.7991 16.2655 14.7991 16.5224 4.0799 13.6213 13.2971 0.8376 13.3267 15.5473 17.6372 13.496 3.2576 3.0274 2.1814 2.5815 0.7442 21.004 20.5672 0.1372 0 0.866 1.972 2.7906 2.4763 8 8 8 8 8 8 8 8 8 8 8 5 6 5 5 6 8 8 8 8 8 8 8 8 5 5 6 6 8 8 2 2 20 20 21 21 22 22 23 24 24 27 28 32 35 39 44 44 46 46 48 53 55 56 57 58 59 60 61 62 65 67 53 54 23 66 62 67 68 66 68 17 31 33 6 19 46 48 53 55 54 56 61 63 11 12 64 21 63 65 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1830 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 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 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC004010000000000000000018000001E2C589103C4000000000000000B1FE00001E0458080001AFBCE5DF06B7DFF7C81608AE0327F37C0092F8AB73AABD1DD8B5BE6CB98F7EF2E4B9BB9F7828EFDF1BDBEA37FAF1EF0F20000012000204084000002400040810000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,2S)-1-[[(2S,4S)-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;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,4S)-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;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>S</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;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,4S)-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;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,4S)-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;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,4S)-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;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.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;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);2-5,8,13-15H,1H2,(H2,9,16)/t21-,23+,27+,32-,40-;3-,4-,5-,8-/m11/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CMIBCMGMMAFLGM-QMPFHCJFSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1112.32728 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C48H61BrN10O14S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1114.0 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.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.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 2021.05.07 370 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1112.32728 74 9 9 0 0 0 0 0 2 -1