70036941 -OEChem-05052420202D 83 86 0 1 0 0 0 0 0999 V2000 13.4747 1.6417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.0539 1.5185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3420 -4.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1230 -0.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9400 2.3305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 2.3496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3850 4.2804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0723 -5.3032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 5.8137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 4.0816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0288 -0.5059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 1.4836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9566 -2.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2513 -1.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6618 -3.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8106 0.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 0.6175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9122 -2.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0010 -2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0288 1.7410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8106 1.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0539 -0.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2513 2.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7046 -0.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7046 1.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6107 0.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6107 1.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2069 3.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 1.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5183 3.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4294 3.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0473 -5.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7408 4.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6964 4.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7275 -5.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 2.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8955 2.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 3.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 2.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6075 5.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 4.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 3.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 4.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 4.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 4.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7456 -1.8552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6318 -1.4577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1101 -3.1092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2875 -3.8862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2901 1.1425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7295 -3.3236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5047 -2.9139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0949 -2.1387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1838 -1.5492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4086 -1.9590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8183 -2.7342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4278 2.3421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0374 0.4055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7277 0.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6974 -1.0371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6974 2.2722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1464 -0.2153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9258 3.2134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2863 4.7928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 0.9466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8343 5.2703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2730 -6.2354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1492 -6.2682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1819 -5.3920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0783 2.0328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4880 2.8080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7128 3.2178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7400 3.2156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 1.8127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2120 5.1174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7455 5.8598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0031 5.3933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9300 4.6186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.2156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 5.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0123 5.5582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.8137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 15 1 0 0 0 0 3 33 1 0 0 0 0 4 22 2 0 0 0 0 5 29 1 0 0 0 0 5 38 1 0 0 0 0 6 30 2 0 0 0 0 7 32 1 0 0 0 0 7 41 1 0 0 0 0 8 33 2 0 0 0 0 9 46 1 0 0 0 0 9 83 1 0 0 0 0 10 46 2 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 22 1 0 0 0 0 12 30 1 0 0 0 0 12 37 1 0 0 0 0 12 66 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 21 2 0 0 0 0 16 25 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 1 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 20 58 1 1 0 0 0 21 26 1 0 0 0 0 23 30 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 29 2 0 0 0 0 24 31 1 0 0 0 0 25 27 2 0 0 0 0 25 61 1 0 0 0 0 26 28 2 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 29 32 1 0 0 0 0 31 34 2 0 0 0 0 31 64 1 0 0 0 0 32 35 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 65 1 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 39 2 0 0 0 0 37 40 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 39 42 1 0 0 0 0 39 74 1 0 0 0 0 40 43 2 0 0 0 0 40 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 42 44 2 0 0 0 0 42 79 1 0 0 0 0 43 44 1 0 0 0 0 43 80 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 81 1 0 0 0 0 45 82 1 0 0 0 0 M END > 70036941 > 1 > 1070 > 9 > 2 > 13 > AAADcfB/PAAEAAAAAAAAAAAAAAAAAAAAAAAwYMAABYAAAAABUAAAHgIQCAAADh7hmCYyzoPABgCIAiXSWAKCCAAhJwAIiAFO7ogPJzbFt5+HcCpn9hHa6Afd2POOCABBIAAKQAAQAIJAABSAAAAAAAAAAA== > 2-[4-[[2-[(3R,5S)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]acetic acid > 2-[4-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]amino]phenyl]acetic acid > 2-[4-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]acetic acid > 2-[4-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]acetic acid > 2-[4-[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethyl-propyl)-7-chloranyl-5-(2,3-dimethoxyphenyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoylamino]phenyl]ethanoic acid > 2-[4-[[2-[(3R,5S)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]acetic acid > InChI=1S/C34H37ClN2O9/c1-20(38)45-19-34(2,3)18-37-26-14-11-22(35)16-25(26)31(24-7-6-8-27(43-4)32(24)44-5)46-28(33(37)42)17-29(39)36-23-12-9-21(10-13-23)15-30(40)41/h6-14,16,28,31H,15,17-19H2,1-5H3,(H,36,39)(H,40,41)/t28-,31-/m1/s1 > DAFOUCPEMHFVHU-GRKNLSHJSA-N > 4.4 > 652.2187585 > C34H37ClN2O9 > 653.1 > CC(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)NC3=CC=C(C=C3)CC(=O)O)C4=C(C(=CC=C4)OC)OC > CC(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)[C@H](O[C@@H](C1=O)CC(=O)NC3=CC=C(C=C3)CC(=O)O)C4=C(C(=CC=C4)OC)OC > 141 > 652.2187585 > 0 > 46 > 2 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 16 21 8 16 25 8 17 23 5 20 58 5 21 26 8 24 29 8 24 31 8 25 27 8 26 28 8 27 28 8 29 32 8 31 34 8 32 35 8 34 35 8 37 39 8 37 40 8 39 42 8 40 43 8 42 44 8 43 44 8 $$$$