70036778 -OEChem-04252407462D 80 82 0 1 0 0 0 0 0999 V2000 11.9747 1.3728 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5539 1.2496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8420 -4.3940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9304 -1.3342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4400 2.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 2.0807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8850 4.0115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.9467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 1.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5288 -0.7748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 1.2147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4566 -2.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7513 -1.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 0.3486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3106 -0.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5288 1.4721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5539 -0.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1618 -3.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3106 0.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4122 -3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5010 -2.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 0.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7513 2.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2046 -0.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2046 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 1.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 2.0807 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6200 2.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1107 -0.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1107 0.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 3.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7069 2.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0183 3.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9294 3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 4.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 3.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2408 4.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 2.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1964 4.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3955 2.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1075 4.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2456 -2.1241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1318 -1.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7901 0.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9278 2.0732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6101 -3.3781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7875 -4.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2295 -3.5925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0047 -3.1828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5949 -2.4076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6838 -1.8181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9086 -2.2278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3183 -3.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5374 0.1366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2277 -0.2619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1974 -1.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1974 2.0033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 1.5438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0950 2.5482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0950 3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6464 -0.4842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 4.3497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 0.6777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6593 -4.9864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4258 2.9445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1569 4.3688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9300 5.2157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0831 4.9888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 4.4328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 3.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 3.1928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7863 4.5239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3343 5.0014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5783 1.7639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9880 2.5391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2128 2.9489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7120 4.8485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2455 5.5909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5031 5.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 18 1 0 0 0 0 3 64 1 0 0 0 0 4 17 2 0 0 0 0 5 32 1 0 0 0 0 5 40 1 0 0 0 0 6 26 2 0 0 0 0 7 34 1 0 0 0 0 7 41 1 0 0 0 0 8 38 1 0 0 0 0 8 77 1 0 0 0 0 9 38 2 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 26 1 0 0 0 0 27 11 1 1 0 0 0 11 63 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 1 0 0 0 14 44 1 0 0 0 0 15 19 2 0 0 0 0 15 24 1 0 0 0 0 16 19 1 0 0 0 0 16 23 1 0 0 0 0 16 45 1 6 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 25 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 26 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 32 2 0 0 0 0 23 33 1 0 0 0 0 24 29 2 0 0 0 0 24 56 1 0 0 0 0 25 30 2 0 0 0 0 25 57 1 0 0 0 0 27 28 1 0 0 0 0 27 38 1 0 0 0 0 27 58 1 0 0 0 0 28 31 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 31 35 1 0 0 0 0 31 36 1 0 0 0 0 31 62 1 0 0 0 0 32 34 1 0 0 0 0 33 37 2 0 0 0 0 33 65 1 0 0 0 0 34 39 2 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 37 39 1 0 0 0 0 37 72 1 0 0 0 0 39 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 41 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 M END > 70036778 > 1 > 902 > 8 > 3 > 12 > AAADcfB7PAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgIQCAAADz7hmCYyzoPABgCIAiXSWAKCCAAhJwAIiIHO7ogPNzbFs7+HcCpn9hHa6Afd0PMOAABBIAAKQAAAAIJAABSAAAAAAAAAAA== > (2R)-2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethyl-propyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methyl-pentanoic acid > (2R)-2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]amino]-4-methylpentanoic acid > (2R)-2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylpentanoic acid > (2R)-2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylpentanoic acid > (2R)-2-[2-[(3R,5R)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethyl-3-oxidanyl-propyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoylamino]-4-methyl-pentanoic acid > (2R)-2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethyl-propyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methyl-valeric acid > InChI=1S/C30H39ClN2O8/c1-17(2)12-21(29(37)38)32-25(35)14-24-28(36)33(15-30(3,4)16-34)22-11-10-18(31)13-20(22)26(41-24)19-8-7-9-23(39-5)27(19)40-6/h7-11,13,17,21,24,26,34H,12,14-16H2,1-6H3,(H,32,35)(H,37,38)/t21-,24-,26+/m1/s1 > WNDWVXWDWVLVPA-QQSVUBKYSA-N > 4.1 > 590.2394939 > C30H39ClN2O8 > 591.1 > CC(C)CC(C(=O)O)NC(=O)CC1C(=O)N(C2=C(C=C(C=C2)Cl)C(O1)C3=C(C(=CC=C3)OC)OC)CC(C)(C)CO > CC(C)C[C@H](C(=O)O)NC(=O)C[C@@H]1C(=O)N(C2=C(C=C(C=C2)Cl)[C@@H](O1)C3=C(C(=CC=C3)OC)OC)CC(C)(C)CO > 135 > 590.2394939 > 0 > 41 > 3 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 27 11 5 14 22 5 15 19 8 15 24 8 16 45 6 19 25 8 23 32 8 23 33 8 24 29 8 25 30 8 29 30 8 32 34 8 33 37 8 34 39 8 37 39 8 $$$$