70029275 -OEChem-05191318322D 76 80 0 1 0 0 0 0 0999 V2000 12.6647 0.5431 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.2439 0.4199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 -2.2131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7178 1.9752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.3850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 1.2510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1782 3.9927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2188 -1.6045 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.3100 -1.3470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 -0.4810 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2439 -1.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7083 -3.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4413 -2.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 -0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -0.4810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8100 -0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2188 0.6425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3100 -1.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0006 -0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -2.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0006 0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 -1.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9752 -3.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3884 -3.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0281 -2.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4413 1.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8946 -1.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8946 0.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7083 2.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8007 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8007 0.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3969 1.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9308 3.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6194 2.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8864 3.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9488 2.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1806 3.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4801 0.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6394 -1.5200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2439 -2.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7777 -3.1003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0126 -2.3386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9177 0.1296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2274 -0.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -0.4810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3926 -0.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7023 0.1296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6178 1.2435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8350 -0.9485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8350 -1.7456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7023 -2.8237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3926 -2.4251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2274 -2.4251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9177 -2.8237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5535 -3.4853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4826 -2.1049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5207 -4.3615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3969 -4.3943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9340 -4.4144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8102 -4.4472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8430 -3.5710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6064 -2.0721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5736 -2.9483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8874 -2.1356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8874 1.1736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3364 -1.3139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8514 1.4904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2119 3.0698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0243 4.1717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3768 2.9172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6151 2.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1066 4.3089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5614 3.7258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 10 1 0 0 0 0 2 17 1 0 0 0 0 3 23 2 0 0 0 0 4 31 1 0 0 0 0 4 38 1 0 0 0 0 5 30 1 0 0 0 0 5 72 1 0 0 0 0 6 30 2 0 0 0 0 7 35 1 0 0 0 0 7 39 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 6 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 23 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 30 1 1 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 22 1 0 0 0 0 17 27 1 0 0 0 0 17 50 1 6 0 0 0 18 21 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 22 2 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 29 1 0 0 0 0 24 57 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 58 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 31 2 0 0 0 0 27 34 1 0 0 0 0 28 32 2 0 0 0 0 28 66 1 0 0 0 0 29 33 2 0 0 0 0 29 67 1 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 32 68 1 0 0 0 0 34 36 2 0 0 0 0 34 69 1 0 0 0 0 35 37 2 0 0 0 0 36 37 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 38 39 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 M END > 70029275 > 1 > 867 > 7 > 1 > 6 > AAADcfB7OAAEAAAAAAAAAAAAAAAAAAAAAAA8aIEABYAAAACRQAAAHgIACAAADx7hmCYyzoMABgCIAiXSWACCCAAhJwAIiAEO7ogPJz7Fs5uHeCrn5hHa6Afc0fMOAABBIAAKQAAAAIJAABSAAAAAAAAAAA== > (3R)-1-[2-[(3S,5R)-7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2,2-dimethylpropyl)-3,5-dihydro-2H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid > (3R)-1-[2-[(3S,5R)-7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2,2-dimethylpropyl)-3,5-dihydro-2H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-3-piperidinecarboxylic acid > (3R)-1-[2-[(3S,5R)-7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2,2-dimethylpropyl)-3,5-dihydro-2H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid > (3R)-1-[2-[(3S,5R)-7-chloranyl-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2,2-dimethylpropyl)-3,5-dihydro-2H-4,1-benzoxazepin-3-yl]ethanoyl]piperidine-3-carboxylic acid > (3R)-1-[2-[(3S,5R)-7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-neopentyl-3,5-dihydro-2H-4,1-benzoxazepin-3-yl]acetyl]nipecotic acid > InChI=1S/C30H37ClN2O6/c1-30(2,3)18-33-17-21(15-26(34)32-11-5-6-19(16-32)29(35)36)39-27(23-14-20(31)9-10-24(23)33)22-7-4-8-25-28(22)38-13-12-37-25/h4,7-10,14,19,21,27H,5-6,11-13,15-18H2,1-3H3,(H,35,36)/t19-,21+,27+/m1/s1 > AHAHFDPYRBUSFQ-NUANOYTQSA-N > 4.8 > 556.234015 > C30H37ClN2O6 > 557.07758 > CC(C)(C)CN1CC(OC(C2=C1C=CC(=C2)Cl)C3=C4C(=CC=C3)OCCO4)CC(=O)N5CCCC(C5)C(=O)O > CC(C)(C)CN1C[C@@H](O[C@H](C2=C1C=CC(=C2)Cl)C3=C4C(=CC=C3)OCCO4)CC(=O)N5CCC[C@H](C5)C(=O)O > 88.5 > 556.234015 > 0 > 39 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 1 5 255 > 10 14 6 15 30 5 17 50 6 19 22 8 19 28 8 22 29 8 27 31 8 27 34 8 28 32 8 29 33 8 31 35 8 32 33 8 34 36 8 35 37 8 36 37 8 $$$$