70036808 -OEChem-05072417352D 87 89 0 1 0 0 0 0 0999 V2000 12.8547 1.1330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.4339 1.0098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3878 -4.3249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -1.6232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3200 1.8218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7650 3.7717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.4893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.7572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4088 -1.0147 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.5000 -0.7572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8983 -2.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6313 -1.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4339 -0.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 0.1088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1906 -0.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4088 1.2323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1906 0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1652 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5784 -3.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2181 -1.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6313 2.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0846 -0.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0846 1.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9907 -0.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.6232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9907 0.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5869 2.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8983 2.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8094 3.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1208 3.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0764 4.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -4.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2755 2.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9875 4.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9677 -2.5104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2026 -1.7488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8294 -0.9301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4339 -1.4122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6701 0.6338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8078 1.8333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8288 -2.8291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5939 -3.5908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 0.7194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 0.3209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1240 -3.8245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0002 -3.8573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0329 -2.9811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6726 -1.5150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7964 -1.4822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7636 -2.3584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0774 -1.5458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0774 1.7634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5264 -0.7241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 -1.6232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 -0.2203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -2.8878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -2.0907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3058 2.7046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9333 -4.7466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 -3.8922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 4.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2143 4.7615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 -4.5313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 -4.7583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0369 -3.9113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.7353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3800 -3.3553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.9753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4583 1.5241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8680 2.2993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0928 2.7090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -1.8787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -2.2772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5920 4.6086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1255 5.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3831 4.8846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.8922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.6653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 18 1 0 0 0 0 3 67 1 0 0 0 0 4 25 2 0 0 0 0 5 29 1 0 0 0 0 5 39 1 0 0 0 0 6 33 1 0 0 0 0 6 41 1 0 0 0 0 7 35 1 0 0 0 0 7 40 1 0 0 0 0 8 35 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 25 1 0 0 0 0 27 10 1 1 0 0 0 10 63 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 19 1 1 0 0 0 14 47 1 0 0 0 0 15 17 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 16 48 1 1 0 0 0 17 24 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 25 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 29 2 0 0 0 0 22 31 1 0 0 0 0 23 26 2 0 0 0 0 23 59 1 0 0 0 0 24 28 2 0 0 0 0 24 60 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 27 30 1 0 0 0 0 27 35 1 0 0 0 0 27 62 1 0 0 0 0 29 33 1 0 0 0 0 30 32 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 34 2 0 0 0 0 31 66 1 0 0 0 0 32 37 1 0 0 0 0 32 38 1 0 0 0 0 32 68 1 0 0 0 0 33 36 2 0 0 0 0 34 36 1 0 0 0 0 34 69 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 40 42 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 41 82 1 0 0 0 0 41 83 1 0 0 0 0 41 84 1 0 0 0 0 42 85 1 0 0 0 0 42 86 1 0 0 0 0 42 87 1 0 0 0 0 M END > 70036808 > 1 > 859 > 8 > 2 > 14 > AAADcfB/OAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgIQCAAADz7hmCYyzoPABgCIAiXSWACCCAAhJwAIiIGO7ogPNzbFs7uHcCpn9hHa6Afc0PMOAABBIAAKQAAAAIJAABSAAAAAAAAAAA== > ethyl (2S)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethyl-propyl)-3,5-dihydro-2H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methyl-pentanoate > (2S)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-3,5-dihydro-2H-4,1-benzoxazepin-3-yl]-1-oxoethyl]amino]-4-methylpentanoic acid ethyl ester > ethyl (2S)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-3,5-dihydro-2H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylpentanoate > ethyl (2S)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-3,5-dihydro-2H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylpentanoate > ethyl (2S)-2-[2-[(3R,5S)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethyl-3-oxidanyl-propyl)-3,5-dihydro-2H-4,1-benzoxazepin-3-yl]ethanoylamino]-4-methyl-pentanoate > (2S)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethyl-propyl)-3,5-dihydro-2H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methyl-valeric acid ethyl ester > InChI=1S/C32H45ClN2O7/c1-8-41-31(38)25(14-20(2)3)34-28(37)16-22-17-35(18-32(4,5)19-36)26-13-12-21(33)15-24(26)29(42-22)23-10-9-11-27(39-6)30(23)40-7/h9-13,15,20,22,25,29,36H,8,14,16-19H2,1-7H3,(H,34,37)/t22-,25+,29-/m1/s1 > APOLQBWIYJDQHA-NUJSINJASA-N > 5.6 > 604.2915295 > C32H45ClN2O7 > 605.2 > CCOC(=O)C(CC(C)C)NC(=O)CC1CN(C2=C(C=C(C=C2)Cl)C(O1)C3=C(C(=CC=C3)OC)OC)CC(C)(C)CO > CCOC(=O)[C@H](CC(C)C)NC(=O)C[C@@H]1CN(C2=C(C=C(C=C2)Cl)[C@H](O1)C3=C(C(=CC=C3)OC)OC)CC(C)(C)CO > 107 > 604.2915295 > 0 > 42 > 3 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 27 10 5 14 19 5 15 17 8 15 23 8 16 48 5 17 24 8 22 29 8 22 31 8 23 26 8 24 28 8 26 28 8 29 33 8 31 34 8 33 36 8 34 36 8 $$$$