Ketcher 08101617062D 1 1.00000 0.00000 0 67 75 0 1 0 999 V2000 12.3312 -4.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2259 -3.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3150 -3.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1069 -2.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1107 -2.1067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7014 -3.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4495 -3.6877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0370 -3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9452 -3.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0497 -4.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2423 -4.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0299 -4.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5277 -3.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8612 -3.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5298 -3.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0315 -2.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0286 -2.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5321 -3.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0322 -4.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0288 -4.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5308 -5.4866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5286 -5.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5208 -3.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1930 -4.3929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1020 -3.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9975 -2.9905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0240 -2.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0282 -6.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5275 -7.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0283 -6.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0270 -8.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5279 -7.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0272 -8.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9688 -4.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8813 -4.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0754 -5.4762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5519 -4.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0538 -5.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3343 -6.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3835 -5.8394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5440 -7.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8029 -7.7929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8514 -7.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6416 -6.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1098 -8.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1583 -7.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4947 -7.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7044 -8.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2357 -6.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9620 -3.4373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7234 -3.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3163 -4.1378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9807 -2.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3220 -4.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1145 -3.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8152 -5.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3153 -5.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8142 -5.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3163 -5.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8172 -5.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8163 -6.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8143 -6.7336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8141 -6.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3145 -5.8686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3135 -7.6003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3134 -7.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7993 -2.2303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 4 3 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 3 1 0 0 0 2 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 1 2 0 0 0 10 12 1 0 0 0 13 12 1 0 0 0 14 13 2 0 0 0 9 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 17 16 2 0 0 0 18 17 1 0 0 0 19 18 2 0 0 0 20 19 1 0 0 0 20 15 2 0 0 0 21 20 1 0 0 0 22 21 1 0 0 0 12 22 1 0 0 0 18 23 1 0 0 0 24 23 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 23 2 0 0 0 29 28 1 0 0 0 30 28 2 0 0 0 31 29 2 0 0 0 32 30 1 0 0 0 33 31 1 0 0 0 33 32 2 0 0 0 22 28 1 1 0 0 35 34 1 0 0 0 36 34 1 0 0 0 37 35 1 0 0 0 38 36 1 0 0 0 38 37 1 0 0 0 25 34 1 0 0 0 36 39 1 0 0 0 39 40 2 0 0 0 39 41 1 0 0 0 41 42 1 0 0 0 44 43 2 0 0 0 45 43 1 0 0 0 46 45 1 0 0 0 42 43 1 0 0 0 41 47 1 6 0 0 47 48 1 0 0 0 47 49 1 0 0 0 34 50 1 1 0 0 52 51 1 0 0 0 53 51 1 0 0 0 54 52 1 0 0 0 55 53 1 0 0 0 55 54 1 0 0 0 6 51 1 0 0 0 52 56 1 0 0 0 56 57 1 0 0 0 56 58 2 0 0 0 57 59 1 1 0 0 59 60 1 0 0 0 59 61 1 0 0 0 57 62 1 0 0 0 64 63 2 0 0 0 65 63 1 0 0 0 66 65 1 0 0 0 62 63 1 0 0 0 51 67 1 6 0 0 M END > CHEBI:132967 > elbasvir > A complex organic heterotetracyclic compound that is a hepatitis C virus nonstructural protein 5A inhibitor used in combination with grazoprevir (under the brand name Zepatier) for treatment of chronic HCV genotypes 1 or 4 infection in adults. > 3 > MK8742; MK-8742; MK 8742 > methyl {(2S)-1-[(2S)-2-{4-[(6S)-3-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-4-yl}-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate > elbasvir > C49H55N9O7 > 882.019 > 881.42245 > 0 > C=1C(C2=CN=C(N2)[C@]3(N(CCC3)C([C@H](C(C)C)NC(=O)OC)=O)[H])=CC4=C(C1)N5C(=C4)C=6C=CC(=CC6O[C@H]5C=7C=CC=CC7)C=8NC(=NC8)[C@@]9(CCCN9C(=O)[C@@H](NC(=O)OC)C(C)C)[H] > InChI=1S/C49H55N9O7/c1-27(2)41(54-48(61)63-5)45(59)56-20-10-14-37(56)43-50-25-34(52-43)30-17-19-36-32(22-30)23-39-33-18-16-31(24-40(33)65-47(58(36)39)29-12-8-7-9-13-29)35-26-51-44(53-35)38-15-11-21-57(38)46(60)42(28(3)4)55-49(62)64-6/h7-9,12-13,16-19,22-28,37-38,41-42,47H,10-11,14-15,20-21H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t37-,38-,41-,42-,47-/m0/s1 > BVAZQCUMNICBAQ-PZHYSIFUSA-N > 1370468-36-2 > 22434581 > 1370468-36-2 > D10625 > Elbasvir > 24127258; 25467591; 26303801; 26371152; 26456905; 26532861; 26818134; 26849059; 26926625; 26927874; 26933896; 26938699; 26943930; 27091555; 27403342; 27418810; 27440554 $$$$