70036049 -OEChem-04192417442D 81 83 0 1 0 0 0 0 0999 V2000 12.3547 1.0936 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 4.3996 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9339 0.9704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2220 -4.6732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3104 -1.6133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8200 1.7825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 1.8015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2650 3.7323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.6675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9088 -1.0540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.9355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8366 -2.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1313 -2.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.0695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6906 -0.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9088 1.1930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5418 -3.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6906 0.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9339 -0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7922 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8810 -2.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1313 2.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5846 -0.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5846 1.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4907 -0.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4907 0.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0869 2.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3983 2.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.8015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3094 3.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6208 3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5764 4.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7755 2.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4875 4.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 5.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6256 -2.4033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5118 -2.0058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1701 0.5944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3078 1.7940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9901 -3.6573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1675 -4.4343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6095 -3.8717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3847 -3.4620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9749 -2.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0638 -2.0973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2886 -2.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6983 -3.2822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9174 -0.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6077 -0.5411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5774 -1.5852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5774 1.7241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0264 -0.7634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0393 -5.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8058 2.6653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 0.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1663 4.2447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 3.0661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7143 4.7222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 3.9321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 3.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9583 1.4848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3680 2.2600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5928 2.6697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0920 4.5693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6255 5.3117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8831 4.8452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.6675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0369 5.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 5.8026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9631 4.9556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 38 1 0 0 0 0 2 42 1 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 60 1 0 0 0 0 5 20 2 0 0 0 0 6 30 1 0 0 0 0 6 39 1 0 0 0 0 7 27 2 0 0 0 0 8 33 1 0 0 0 0 8 40 1 0 0 0 0 9 37 1 0 0 0 0 9 41 1 0 0 0 0 10 37 2 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 12 27 1 0 0 0 0 32 12 1 1 0 0 0 12 62 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 20 1 0 0 0 0 15 23 1 1 0 0 0 15 45 1 0 0 0 0 16 19 2 0 0 0 0 16 25 1 0 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 17 46 1 1 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 26 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 27 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 28 2 0 0 0 0 25 57 1 0 0 0 0 26 29 2 0 0 0 0 26 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 30 33 1 0 0 0 0 31 34 2 0 0 0 0 31 61 1 0 0 0 0 32 35 1 0 0 0 0 32 37 1 0 0 0 0 32 63 1 0 0 0 0 33 36 2 0 0 0 0 34 36 1 0 0 0 0 34 64 1 0 0 0 0 35 38 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 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 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 M END > 70036049 > 1 > 911 > 9 > 2 > 14 > AAADcfB7PABEAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgYQCAAADj7l2CayzoPABgiIAiXSWAKCCAAhJxAIiIHO7ogPNzbls7+HcCpn9hHa6AfV0PMOAABBIAAKQAAAAIJAABSAAAAAAAAAAA== > methyl (2R)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethyl-propyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylsulfanyl-butanoate > (2R)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]amino]-4-(methylthio)butanoic acid methyl ester > methyl (2R)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylsulfanylbutanoate > methyl (2R)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylsulfanylbutanoate > methyl (2R)-2-[2-[(3R,5S)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethyl-3-oxidanyl-propyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoylamino]-4-methylsulfanyl-butanoate > (2R)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethyl-propyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-(methylthio)butyric acid methyl ester > InChI=1S/C30H39ClN2O8S/c1-30(2,17-34)16-33-22-11-10-18(31)14-20(22)26(19-8-7-9-23(38-3)27(19)39-4)41-24(28(33)36)15-25(35)32-21(12-13-42-6)29(37)40-5/h7-11,14,21,24,26,34H,12-13,15-17H2,1-6H3,(H,32,35)/t21-,24-,26-/m1/s1 > RJHTUXNHPHCKHE-YMVVMYQSSA-N > 3.8 > 622.2115651 > C30H39ClN2O8S > 623.2 > CC(C)(CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)NC(CCSC)C(=O)OC)C3=C(C(=CC=C3)OC)OC)CO > CC(C)(CN1C2=C(C=C(C=C2)Cl)[C@H](O[C@@H](C1=O)CC(=O)N[C@H](CCSC)C(=O)OC)C3=C(C(=CC=C3)OC)OC)CO > 149 > 622.2115651 > 0 > 42 > 3 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 32 12 5 15 23 5 16 19 8 16 25 8 17 46 5 19 26 8 24 30 8 24 31 8 25 28 8 26 29 8 28 29 8 30 33 8 31 34 8 33 36 8 34 36 8 $$$$