70034456 -OEChem-04192409292D 85 87 0 1 0 0 0 0 0999 V2000 12.3547 1.3728 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.9339 1.2496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7922 -3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8810 -2.4106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0030 -0.9177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2220 -4.3940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8200 2.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 2.0807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.9467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2650 4.0115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9088 -0.7748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.2147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.3486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9088 1.4721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1313 -1.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6906 0.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6906 -0.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9339 -0.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8366 -2.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1313 2.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.0807 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0000 2.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5846 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5846 -0.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5418 -3.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0869 2.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4907 0.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4907 -0.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3983 3.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 4.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3094 3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6208 4.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5764 4.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5252 -2.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1479 -3.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7755 2.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4875 4.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1701 0.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3078 2.0732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6256 -2.1241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5118 -1.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9174 0.1366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6077 -0.2619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 1.5438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 2.5482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5774 2.0033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5774 -1.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 4.3497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9901 -3.3781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1675 -4.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 0.6777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0264 -0.4842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8058 2.9445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 4.3688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 5.2157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 4.9888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 4.4328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 3.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.1928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1663 4.5239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7143 5.0014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9469 -2.7744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9797 -1.8982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1035 -1.8654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7262 -2.6362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6934 -3.5124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5696 -3.5452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0393 -4.9864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9583 1.7639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3680 2.5391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5928 2.9489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.9467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0920 4.8485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6255 5.5909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8831 5.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 20 1 0 0 0 0 3 40 1 0 0 0 0 4 20 1 0 0 0 0 4 41 1 0 0 0 0 5 19 2 0 0 0 0 6 29 1 0 0 0 0 6 76 1 0 0 0 0 7 30 1 0 0 0 0 7 42 1 0 0 0 0 8 27 2 0 0 0 0 9 36 1 0 0 0 0 9 43 1 0 0 0 0 10 37 1 0 0 0 0 10 44 1 0 0 0 0 11 36 2 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 23 13 1 1 0 0 0 13 27 1 0 0 0 0 13 59 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 1 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 15 46 1 1 0 0 0 16 20 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 20 29 1 0 0 0 0 21 27 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 30 2 0 0 0 0 22 33 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 23 51 1 0 0 0 0 24 28 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 31 2 0 0 0 0 25 54 1 0 0 0 0 26 32 2 0 0 0 0 26 55 1 0 0 0 0 28 34 1 0 0 0 0 28 35 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 37 1 0 0 0 0 31 32 1 0 0 0 0 32 60 1 0 0 0 0 33 38 2 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 37 39 2 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 40 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 42 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 43 82 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 > 70034456 > 1 > 950 > 10 > 2 > 15 > AAADcfB7PAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgIQCAAADT7hmCYyzoPABgCIAiXSWAKCCAAhJwAIiIHO7ogfNzbFs7+ncCpn9hHb6Afd0PMOAABBIAAKQAAAAIJAABSAAAAAAAAAAA== > methyl (2R)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethoxy-propyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methyl-pentanoate > (2R)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethoxypropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]amino]-4-methylpentanoic acid methyl ester > methyl (2R)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethoxypropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylpentanoate > methyl (2R)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethoxypropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylpentanoate > methyl (2R)-2-[2-[(3R,5S)-7-chloranyl-1-(2,2-dimethoxy-3-oxidanyl-propyl)-5-(2,3-dimethoxyphenyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoylamino]-4-methyl-pentanoate > (2R)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethoxy-propyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methyl-valeric acid methyl ester > InChI=1S/C31H41ClN2O10/c1-18(2)13-22(30(38)41-5)33-26(36)15-25-29(37)34(16-31(17-35,42-6)43-7)23-12-11-19(32)14-21(23)27(44-25)20-9-8-10-24(39-3)28(20)40-4/h8-12,14,18,22,25,27,35H,13,15-17H2,1-7H3,(H,33,36)/t22-,25-,27-/m1/s1 > GJAYODDNNIOJBH-AVPJRLCVSA-N > 2.9 > 636.2449732 > C31H41ClN2O10 > 637.1 > CC(C)CC(C(=O)OC)NC(=O)CC1C(=O)N(C2=C(C=C(C=C2)Cl)C(O1)C3=C(C(=CC=C3)OC)OC)CC(CO)(OC)OC > CC(C)C[C@H](C(=O)OC)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(CO)(OC)OC > 142 > 636.2449732 > 0 > 44 > 3 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 23 13 5 14 21 5 15 46 5 17 18 8 17 25 8 18 26 8 22 30 8 22 33 8 25 31 8 26 32 8 30 37 8 31 32 8 33 38 8 37 39 8 38 39 8 $$$$