70034215 -OEChem-05072406222D 87 90 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 6.1200 2.0807 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 2.6200 -0.5174 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 2.6200 1.2147 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 10.8850 4.0115 0.0000 O 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 8.5288 -0.7748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 2.0807 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 3.1200 2.0807 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 2.6200 2.9467 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 4.1200 0.3486 0.0000 C 0 0 1 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 6.1200 0.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 0.3486 0.0000 C 0 0 2 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 7.5539 -0.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -0.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5288 1.4721 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 9.3106 0.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 0.3486 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 9.4122 -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 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 11.1107 -0.1722 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 11.1107 0.8695 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 8.2408 4.1022 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 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 2.5374 1.8686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2277 1.4701 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 2.1450 3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1450 2.5482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2277 4.4233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5374 4.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7400 0.3486 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 6.7901 0.8736 0.0000 H 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 4.0831 -0.8274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9300 -1.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1569 -0.2074 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 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 11.6464 -0.4842 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 2.0000 -0.5174 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 7.7863 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 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 38 1 0 0 0 0 2 21 1 0 0 0 0 2 26 1 0 0 0 0 3 19 2 0 0 0 0 4 24 2 0 0 0 0 5 29 1 0 0 0 0 5 78 1 0 0 0 0 6 30 1 0 0 0 0 6 79 1 0 0 0 0 7 29 2 0 0 0 0 8 37 1 0 0 0 0 8 43 1 0 0 0 0 9 40 1 0 0 0 0 9 44 1 0 0 0 0 10 12 1 0 0 0 0 18 10 1 1 0 0 0 10 19 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 45 1 0 0 0 0 13 15 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 16 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 17 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 25 1 0 0 0 0 18 29 1 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 21 20 1 1 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 24 1 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 22 30 1 0 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 28 1 0 0 0 0 26 33 1 0 0 0 0 26 65 1 1 0 0 0 27 28 2 0 0 0 0 27 34 1 0 0 0 0 28 35 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 37 2 0 0 0 0 33 39 1 0 0 0 0 34 36 2 0 0 0 0 34 74 1 0 0 0 0 35 38 2 0 0 0 0 35 75 1 0 0 0 0 36 38 1 0 0 0 0 36 76 1 0 0 0 0 37 40 1 0 0 0 0 39 41 2 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 80 1 0 0 0 0 42 81 1 0 0 0 0 43 82 1 0 0 0 0 43 83 1 0 0 0 0 43 84 1 0 0 0 0 44 85 1 0 0 0 0 44 86 1 0 0 0 0 44 87 1 0 0 0 0 M END > 70034215 > 1 > 991 > 8 > 2 > 11 > AAADcfB/PAAEAAAAAAAAAAAAAAAAAAAAAAAwYMAABYAAAAABQAAAHgIACAAADj7hmCYyzoMABgCIAiXSWAKCCAAhJwAIiAHO7ogPNzbFs7+HcCpn5hHa6AfV0PMOAABBIAAKQAAAAIJAABSAAAAAAAAAAA== > (2S)-2-[[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]-cyclohexyl-amino]propanoic acid > (2S)-2-[[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]-cyclohexylamino]propanoic acid > (2S)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-cyclohexylamino]propanoic acid > (2S)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-cyclohexylamino]propanoic acid > (2S)-2-[2-[(3R,5S)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethyl-3-oxidanyl-propyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyl-cyclohexyl-amino]propanoic acid > (2S)-2-[[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]-cyclohexyl-amino]propionic acid > InChI=1S/C33H43ClN2O8/c1-20(32(40)41)36(22-10-7-6-8-11-22)28(38)17-27-31(39)35(18-33(2,3)19-37)25-15-14-21(34)16-24(25)29(44-27)23-12-9-13-26(42-4)30(23)43-5/h9,12-16,20,22,27,29,37H,6-8,10-11,17-19H2,1-5H3,(H,40,41)/t20-,27+,29+/m0/s1 > CMUDCITUCOCNAU-FCIAUAKVSA-N > 4.8 > 630.2707940 > C33H43ClN2O8 > 631.2 > CC(C(=O)O)N(C1CCCCC1)C(=O)CC2C(=O)N(C3=C(C=C(C=C3)Cl)C(O2)C4=C(C(=CC=C4)OC)OC)CC(C)(C)CO > C[C@@H](C(=O)O)N(C1CCCCC1)C(=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 > 126 > 630.2707940 > 0 > 44 > 3 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 18 10 5 21 20 5 26 65 5 27 28 8 27 34 8 28 35 8 33 37 8 33 39 8 34 36 8 35 38 8 36 38 8 37 40 8 39 41 8 40 42 8 41 42 8 $$$$