70034501 -OEChem-05082423572D 81 84 0 1 0 0 0 0 0999 V2000 11.3547 -0.0409 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9339 -0.1641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2220 -5.8076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3104 -2.7478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8200 0.6480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.6670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2650 2.5978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 5.8632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 4.9971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9088 -2.1885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.1990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8366 -4.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1313 -3.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6906 -1.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -1.0650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9088 0.0585 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5418 -5.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6906 -0.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7922 -4.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8810 -3.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9339 -1.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -1.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1313 1.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5846 -2.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5846 -0.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4907 -1.5858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4907 -0.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0869 1.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3983 1.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3094 2.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6208 2.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5764 2.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7755 0.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 3.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4875 3.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 4.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 4.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6256 -3.5378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5118 -3.1403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1701 -0.5401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3078 0.6595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9901 -4.7918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1675 -5.5688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6095 -5.0062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3847 -4.5964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9749 -3.8213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0638 -3.2318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2886 -3.6415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6983 -4.4167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 -1.2771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 -1.6756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5774 -2.7196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5774 0.5896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0264 -1.8979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0393 -6.4001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8058 1.5308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1663 3.1102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 -0.7359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7143 3.5877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 1.5330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9583 0.3503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3680 1.1255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5928 1.5352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.1301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 2.8666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 3.6636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0920 3.4348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6255 4.1772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8831 3.7107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.5330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 2.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 4.5296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 3.7326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 6.4001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 62 1 0 0 0 0 4 21 2 0 0 0 0 5 28 1 0 0 0 0 5 36 1 0 0 0 0 6 29 2 0 0 0 0 7 31 1 0 0 0 0 7 40 1 0 0 0 0 8 44 1 0 0 0 0 8 81 1 0 0 0 0 9 44 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 11 29 1 0 0 0 0 11 34 1 0 0 0 0 11 65 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 6 0 0 0 15 47 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 16 48 1 6 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 25 1 0 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 29 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 28 2 0 0 0 0 23 30 1 0 0 0 0 24 26 2 0 0 0 0 24 59 1 0 0 0 0 25 27 2 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 28 31 1 0 0 0 0 30 32 2 0 0 0 0 30 63 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 34 37 2 0 0 0 0 35 38 2 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 37 41 1 0 0 0 0 37 71 1 0 0 0 0 38 39 1 0 0 0 0 38 42 1 0 0 0 0 39 43 1 0 0 0 0 39 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 42 2 0 0 0 0 41 77 1 0 0 0 0 42 78 1 0 0 0 0 43 44 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 M END > 70034501 > 1 > 981 > 8 > 3 > 12 > AAADcfB/PAAEAAAAAAAAAAAAAAAAAAAAAAAwYMAABYAAAAABUAAAHgIQCAAADh7hmCYyzoPABgCIAiXSWAKCCAAhJwAIiAFO7ogPNzbFs5+HcCpn9hHa6Afd2POOAABBYAAKQAAAAILAABSAAAAAAAAAAA== > 3-[3-[[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethyl-propyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]propanoic acid > 3-[3-[[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]amino]phenyl]propanoic acid > 3-[3-[[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]propanoic acid > 3-[3-[[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]propanoic acid > 3-[3-[2-[(3S,5R)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethyl-3-oxidanyl-propyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoylamino]phenyl]propanoic acid > 3-[3-[[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethyl-propyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]propionic acid > InChI=1S/C33H37ClN2O8/c1-33(2,19-37)18-36-25-13-12-21(34)16-24(25)30(23-9-6-10-26(42-3)31(23)43-4)44-27(32(36)41)17-28(38)35-22-8-5-7-20(15-22)11-14-29(39)40/h5-10,12-13,15-16,27,30,37H,11,14,17-19H2,1-4H3,(H,35,38)(H,39,40)/t27-,30-/m0/s1 > BCWUODOBUQIOHK-FIBWVYCGSA-N > 4.1 > 624.2238438 > C33H37ClN2O8 > 625.1 > CC(C)(CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)NC3=CC=CC(=C3)CCC(=O)O)C4=C(C(=CC=C4)OC)OC)CO > CC(C)(CN1C2=C(C=C(C=C2)Cl)[C@@H](O[C@H](C1=O)CC(=O)NC3=CC=CC(=C3)CCC(=O)O)C4=C(C(=CC=C4)OC)OC)CO > 135 > 624.2238438 > 0 > 44 > 2 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 14 18 8 14 24 8 15 22 6 16 48 6 18 25 8 23 28 8 23 30 8 24 26 8 25 27 8 26 27 8 28 31 8 30 32 8 31 33 8 32 33 8 34 35 8 34 37 8 35 38 8 37 41 8 38 42 8 41 42 8 $$$$