25241171 -OEChem-05132420222D 86 89 0 1 0 0 0 0 0999 V2000 14.1647 2.1481 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.7439 2.0249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3100 2.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0320 -3.6186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8130 -0.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 3.7220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6300 2.8370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0750 4.7868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7623 -4.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 1.9900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7188 0.0005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 2.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 1.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 2.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 1.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6466 -1.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3100 1.1240 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9413 -0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3100 1.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7439 0.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7188 2.2475 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5006 0.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5006 1.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3518 -2.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6022 -2.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6910 -1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 2.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9413 3.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3946 0.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3946 2.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3007 0.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3007 1.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8969 3.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2083 3.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1194 4.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4308 4.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7373 -4.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3864 5.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4175 -5.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5855 3.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2975 5.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.4531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4177 3.4666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7274 3.0681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7274 0.9119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4177 0.5134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8926 3.0681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2023 3.4666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2023 0.5134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8926 0.9119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2274 1.7779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9177 1.3794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9801 1.6489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4356 -1.3488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3218 -0.9513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7274 0.9119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4177 0.5134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 2.8485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8001 -2.6028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9775 -3.3798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4195 -2.8172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1947 -2.4074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7849 -1.6323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8738 -1.0428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0986 -1.4525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5083 -2.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3874 -0.5307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3874 2.7786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8364 0.2911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6158 3.7198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.3930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9763 5.2992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5243 5.7767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8392 -5.7618 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 10.9630 -5.7290 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 11.8720 -4.8856 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 13.7683 2.5393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1780 3.3145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4028 3.7242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9020 5.6238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4355 6.3662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6931 5.8997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 20 1 0 0 0 0 2 25 1 0 0 0 0 3 23 2 0 0 0 0 4 28 1 0 0 0 0 4 41 1 0 0 0 0 5 24 2 0 0 0 0 6 31 1 0 0 0 0 6 75 1 0 0 0 0 7 31 2 0 0 0 0 8 37 1 0 0 0 0 8 44 1 0 0 0 0 9 39 1 0 0 0 0 9 45 1 0 0 0 0 10 41 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 12 21 1 0 0 0 0 12 24 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 31 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 20 22 1 1 0 0 0 20 24 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 25 27 1 0 0 0 0 25 32 1 0 0 0 0 25 62 1 1 0 0 0 26 27 2 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 33 35 2 0 0 0 0 33 71 1 0 0 0 0 34 36 2 0 0 0 0 34 72 1 0 0 0 0 35 36 1 0 0 0 0 35 73 1 0 0 0 0 37 39 1 0 0 0 0 38 40 2 0 0 0 0 38 74 1 0 0 0 0 39 42 2 0 0 0 0 40 42 1 0 0 0 0 40 76 1 0 0 0 0 41 43 1 0 0 0 0 42 77 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 44 81 1 0 0 0 0 44 82 1 0 0 0 0 44 83 1 0 0 0 0 45 84 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0 M ISO 3 78 2 79 2 80 2 M END > 25241171 > 1 > 1050 > 9 > 1 > 12 > AAADcfB/PAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAABYAAAAABQAAAHgIACAAADx7hmCYyzoMABgCIAiXSWAKCCAAhJwAIiAFO7ogPJzbFs5+HcCpn5hHa6Afd0fMOAABBIAAKQAAAAIJAABSAAAAAAAAAAA== > 2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[2,2-dimethyl-3-(2,2,2-trideuterioacetyl)oxy-propyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-4-piperidyl]acetic acid > 2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[2,2-dimethyl-3-(2,2,2-trideuterio-1-oxoethoxy)propyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-4-piperidinyl]acetic acid > 2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[2,2-dimethyl-3-(2,2,2-trideuterioacetyl)oxypropyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic acid > 2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[2,2-dimethyl-3-(2,2,2-trideuterioacetyl)oxypropyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic acid > 2-[1-[2-[(3R,5S)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-[2,2-dimethyl-3-(2,2,2-trideuterioethanoyloxy)propyl]-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyl]piperidin-4-yl]ethanoic acid > 2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[2,2-dimethyl-3-(2,2,2-trideuterioacetyl)oxy-propyl]-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]-4-piperidyl]acetic acid > InChI=1S/C33H41ClN2O9/c1-20(37)44-19-33(2,3)18-36-25-10-9-22(34)16-24(25)30(23-7-6-8-26(42-4)31(23)43-5)45-27(32(36)41)17-28(38)35-13-11-21(12-14-35)15-29(39)40/h6-10,16,21,27,30H,11-15,17-19H2,1-5H3,(H,39,40)/t27-,30-/m1/s1/i1D3 > CMLUGNQVANVZHY-STYNLTLNSA-N > 3.8 > 647.2688888 > C33H41ClN2O9 > 648.2 > CC(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCC(CC3)CC(=O)O)C4=C(C(=CC=C4)OC)OC > [2H]C([2H])([2H])C(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)[C@H](O[C@@H](C1=O)CC(=O)N3CCC(CC3)CC(=O)O)C4=C(C(=CC=C4)OC)OC > 132 > 647.2688888 > 0 > 45 > 2 > 0 > 0 > 0 > 3 > 1 > -1 > 1 5 255 > 20 22 5 25 62 5 26 27 8 26 33 8 27 34 8 32 37 8 32 38 8 33 35 8 34 36 8 35 36 8 37 39 8 38 40 8 39 42 8 40 42 8 $$$$