70036696 -OEChem-05122402382D 91 94 0 1 0 0 0 0 0999 V2000 14.9747 1.3728 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.5539 1.2496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8420 -4.3940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9304 -1.3342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4400 2.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1200 2.0807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8850 4.0115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 2.9467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 4.6788 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 11.5288 -0.7748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 1.2147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4566 -2.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7513 -1.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3106 -0.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1200 0.3486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1618 -3.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5288 1.4721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4122 -3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5010 -2.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3106 0.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5539 -0.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1200 0.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7513 2.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2046 -0.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2046 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1107 -0.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1107 0.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7069 2.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 1.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0183 3.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9294 3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2408 4.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1964 4.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 2.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 2.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 2.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 2.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3955 2.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 3.8128 0.0000 C 0 0 0 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 6.1200 3.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1075 4.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1200 3.8128 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 8.6200 4.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1200 3.8128 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 12.2456 -2.1241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1318 -1.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7901 0.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6101 -3.3781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7875 -4.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9278 2.0732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2295 -3.5925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0047 -3.1828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5949 -2.4076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6838 -1.8181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9086 -2.2278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3183 -3.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5374 0.1366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2277 -0.2619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1974 -1.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1974 2.0033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6464 -0.4842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6593 -4.9864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4258 2.9445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7863 4.5239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3100 0.6777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3343 5.0014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 1.5438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5783 1.7639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9880 2.5391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2128 2.9489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4300 4.3497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0374 2.7347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7277 2.3361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 4.3497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7120 4.8485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2455 5.5909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5031 5.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4300 3.2758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 4.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0123 4.4233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1569 4.9888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3100 5.2157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0831 4.3688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1200 3.1928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7400 3.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1200 4.4328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.6788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 17 1 0 0 0 0 3 66 1 0 0 0 0 4 22 2 0 0 0 0 5 29 1 0 0 0 0 5 39 1 0 0 0 0 6 30 2 0 0 0 0 7 32 1 0 0 0 0 7 43 1 0 0 0 0 8 36 1 0 0 0 0 8 44 1 0 0 0 0 9 48 1 0 0 0 0 9 91 1 0 0 0 0 10 48 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 12 30 1 0 0 0 0 12 35 1 0 0 0 0 12 69 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 21 2 0 0 0 0 15 25 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 1 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 21 1 0 0 0 0 18 24 1 0 0 0 0 18 54 1 1 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 26 1 0 0 0 0 23 30 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 29 2 0 0 0 0 24 31 1 0 0 0 0 25 27 2 0 0 0 0 25 63 1 0 0 0 0 26 28 2 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 65 1 0 0 0 0 29 32 1 0 0 0 0 31 33 2 0 0 0 0 31 67 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 34 70 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 40 1 0 0 0 0 37 38 2 0 0 0 0 37 71 1 0 0 0 0 38 41 1 0 0 0 0 38 42 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 40 42 2 0 0 0 0 40 75 1 0 0 0 0 41 45 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 42 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 44 82 1 0 0 0 0 45 48 1 0 0 0 0 45 83 1 0 0 0 0 45 84 1 0 0 0 0 46 85 1 0 0 0 0 46 86 1 0 0 0 0 46 87 1 0 0 0 0 47 88 1 0 0 0 0 47 89 1 0 0 0 0 47 90 1 0 0 0 0 M END > 70036696 > 1 > 1080 > 9 > 3 > 14 > AAADcfB/PAAEAAAAAAAAAAAAAAAAAAAAAAAwYMAABYAAAAABUAAAHgIQCAAADh7hmCYyzoPABgCIAiXSWAKCCAAhJwAIiAFP7ogPNzbFs5+HeCrn9hHa6Afd2POOIABBYAAKUABAAILAABSgAAAAAAAAAA== > 3-[3-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethyl-propyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-isopropoxy-phenyl]propanoic acid > 3-[3-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]amino]-4-propan-2-yloxyphenyl]propanoic acid > 3-[3-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-propan-2-yloxyphenyl]propanoic acid > 3-[3-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-propan-2-yloxyphenyl]propanoic acid > 3-[3-[2-[(3R,5S)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethyl-3-oxidanyl-propyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoylamino]-4-propan-2-yloxy-phenyl]propanoic acid > 3-[3-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethyl-propyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-isopropoxy-phenyl]propionic acid > InChI=1S/C36H43ClN2O9/c1-21(2)47-28-14-10-22(11-15-32(42)43)16-26(28)38-31(41)18-30-35(44)39(19-36(3,4)20-40)27-13-12-23(37)17-25(27)33(48-30)24-8-7-9-29(45-5)34(24)46-6/h7-10,12-14,16-17,21,30,33,40H,11,15,18-20H2,1-6H3,(H,38,41)(H,42,43)/t30-,33-/m1/s1 > IAOYWVZOOKFZIV-LXANVCGNSA-N > 4.9 > 682.2657086 > C36H43ClN2O9 > 683.2 > CC(C)OC1=C(C=C(C=C1)CCC(=O)O)NC(=O)CC2C(=O)N(C3=C(C=C(C=C3)Cl)C(O2)C4=C(C(=CC=C4)OC)OC)CC(C)(C)CO > CC(C)OC1=C(C=C(C=C1)CCC(=O)O)NC(=O)C[C@@H]2C(=O)N(C3=C(C=C(C=C3)Cl)[C@H](O2)C4=C(C(=CC=C4)OC)OC)CC(C)(C)CO > 144 > 682.2657086 > 0 > 48 > 2 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 15 21 8 15 25 8 16 23 5 18 54 5 21 26 8 24 29 8 24 31 8 25 27 8 26 28 8 27 28 8 29 32 8 31 33 8 32 34 8 33 34 8 35 36 8 35 37 8 36 40 8 37 38 8 38 42 8 40 42 8 $$$$