70035565 -OEChem-04242418362D 85 87 0 1 0 0 0 0 0999 V2000 11.9747 1.9209 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5539 1.7977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8420 -3.8459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6230 -0.3696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4400 2.6097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 2.6288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8850 4.5596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.4948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5723 -5.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 1.7628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5288 -0.2268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 1.7628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4566 -2.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7513 -1.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 0.8967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1618 -3.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3106 0.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5288 2.0202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4122 -2.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5010 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5539 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3106 1.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 0.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7513 2.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2046 -0.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2046 1.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 1.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 2.6288 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1107 0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 3.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1107 1.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7069 3.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 4.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0183 3.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9294 4.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5473 -4.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2408 4.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 5.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 4.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 2.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1964 4.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2275 -5.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3955 2.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1075 5.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2456 -1.5760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1318 -1.1785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7901 1.4217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6101 -2.8300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7875 -3.6071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9278 2.6213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2295 -3.0444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0047 -2.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5949 -1.8595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6838 -1.2701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9086 -1.6798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3183 -2.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5374 0.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2277 0.2861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1974 -0.7579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1974 2.5513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7400 2.6288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0950 3.0963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0950 3.8933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6464 0.0638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 1.2258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7400 4.3608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4258 3.4926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7863 5.0720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1569 4.9168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9300 5.7638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0831 5.5368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 4.9808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 4.3608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 3.7408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3343 5.5494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7730 -5.9562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6492 -5.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6820 -5.1128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5783 2.3120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9880 3.0872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2128 3.4969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.4948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7120 5.3966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2455 6.1390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5031 5.6725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 3 16 1 0 0 0 0 3 36 1 0 0 0 0 4 21 2 0 0 0 0 5 32 1 0 0 0 0 5 43 1 0 0 0 0 6 27 2 0 0 0 0 7 35 1 0 0 0 0 7 44 1 0 0 0 0 8 40 1 0 0 0 0 8 82 1 0 0 0 0 9 36 2 0 0 0 0 10 40 2 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 12 27 1 0 0 0 0 28 12 1 1 0 0 0 12 65 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 21 1 0 0 0 0 15 23 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 2 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 18 50 1 6 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 32 2 0 0 0 0 24 34 1 0 0 0 0 25 29 2 0 0 0 0 25 59 1 0 0 0 0 26 31 2 0 0 0 0 26 60 1 0 0 0 0 28 30 1 0 0 0 0 28 40 1 0 0 0 0 28 61 1 0 0 0 0 29 31 1 0 0 0 0 29 64 1 0 0 0 0 30 33 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 32 35 1 0 0 0 0 33 38 1 0 0 0 0 33 39 1 0 0 0 0 33 66 1 0 0 0 0 34 37 2 0 0 0 0 34 67 1 0 0 0 0 35 41 2 0 0 0 0 36 42 1 0 0 0 0 37 41 1 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 38 71 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 41 75 1 0 0 0 0 42 76 1 0 0 0 0 42 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 83 1 0 0 0 0 44 84 1 0 0 0 0 44 85 1 0 0 0 0 M END > 70035565 > 1 > 1010 > 9 > 2 > 14 > AAADcfB/PAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgIQCAAADz7hmCYyzoPABgCIAiXSWAKCCAAhJwAIiIHO7ogPJzbFs7+HcCpn9hHa6Afd0PMOAABBIAAKQAAAAIJAABSAAAAAAAAAAA== > (2R)-2-[[2-[(3R,5R)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methyl-pentanoic acid > (2R)-2-[[2-[(3R,5R)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]amino]-4-methylpentanoic acid > (2R)-2-[[2-[(3R,5R)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylpentanoic acid > (2R)-2-[[2-[(3R,5R)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylpentanoic acid > (2R)-2-[2-[(3R,5R)-1-(3-acetyloxy-2,2-dimethyl-propyl)-7-chloranyl-5-(2,3-dimethoxyphenyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoylamino]-4-methyl-pentanoic acid > (2R)-2-[[2-[(3R,5R)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methyl-valeric acid > InChI=1S/C32H41ClN2O9/c1-18(2)13-23(31(39)40)34-27(37)15-26-30(38)35(16-32(4,5)17-43-19(3)36)24-12-11-20(33)14-22(24)28(44-26)21-9-8-10-25(41-6)29(21)42-7/h8-12,14,18,23,26,28H,13,15-17H2,1-7H3,(H,34,37)(H,39,40)/t23-,26-,28+/m1/s1 > SWIQEOWHAAEHFV-RJRADHEHSA-N > 4.7 > 632.2500586 > C32H41ClN2O9 > 633.1 > 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)COC(=O)C > 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)COC(=O)C > 141 > 632.2500586 > 0 > 44 > 3 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 28 12 5 15 23 5 17 22 8 17 25 8 18 50 6 22 26 8 24 32 8 24 34 8 25 29 8 26 31 8 29 31 8 32 35 8 34 37 8 35 41 8 37 41 8 $$$$