70036057 -OEChem-04262415012D 78 80 0 1 0 0 0 0 0999 V2000 11.9747 1.0936 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 4.3996 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5539 0.9704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8420 -4.6732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9304 -1.6133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4400 1.7825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 1.8015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8850 3.7323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.6675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 0.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5288 -1.0540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 0.9355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4566 -2.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7513 -2.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 0.0695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3106 -0.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5288 1.1930 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1618 -3.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3106 0.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5539 -0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4122 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5010 -2.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 0.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7513 2.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2046 -0.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2046 1.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1107 -0.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1107 0.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7069 2.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0183 2.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 1.8015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9294 3.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2408 3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 2.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1964 4.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 3.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 1.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3955 2.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1075 4.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 5.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2456 -2.4033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1318 -2.0058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7901 0.5944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9278 1.7940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6101 -3.6573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7875 -4.4343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2295 -3.8717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0047 -3.4620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5949 -2.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6838 -2.0973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9086 -2.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3183 -3.2822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5374 -0.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2277 -0.5411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1974 -1.5852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1974 1.7241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6464 -0.7634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6593 -5.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4258 2.6653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 0.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7863 4.2447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0950 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0950 3.0661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3343 4.7222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6450 3.9321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6450 3.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5783 1.4848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9880 2.2600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2128 2.6697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7120 4.5693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2455 5.3117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5031 4.8452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6569 5.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 5.8026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5831 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 37 1 0 0 0 0 2 41 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 59 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 38 1 0 0 0 0 9 75 1 0 0 0 0 10 38 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 61 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 42 1 0 0 0 0 14 43 1 0 0 0 0 15 20 1 0 0 0 0 15 23 1 1 0 0 0 15 44 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 45 1 6 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 26 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 27 1 0 0 0 0 23 54 1 0 0 0 0 23 55 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 56 1 0 0 0 0 26 29 2 0 0 0 0 26 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 30 33 1 0 0 0 0 31 34 2 0 0 0 0 31 60 1 0 0 0 0 32 35 1 0 0 0 0 32 38 1 0 0 0 0 32 62 1 0 0 0 0 33 36 2 0 0 0 0 34 36 1 0 0 0 0 34 63 1 0 0 0 0 35 37 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 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 M END > 70036057 > 1 > 895 > 9 > 3 > 13 > AAADcfB7PABEAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgYQCAAADj7l2CayzoPABgiIAiXSWAKCCAAhJxAIiIHO7ogPNzbls7+HcCpn9hHa6AfV0PMOAABBIAAKQAAAAIJAABSAAAAAAAAAAA== > (2R)-2-[[2-[(3R,5R)-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-butanoic acid > (2R)-2-[[2-[(3R,5R)-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 > (2R)-2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylsulfanylbutanoic acid > (2R)-2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylsulfanylbutanoic acid > (2R)-2-[2-[(3R,5R)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethyl-3-oxidanyl-propyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoylamino]-4-methylsulfanyl-butanoic acid > (2R)-2-[[2-[(3R,5R)-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 > InChI=1S/C29H37ClN2O8S/c1-29(2,16-33)15-32-21-10-9-17(30)13-19(21)25(18-7-6-8-22(38-3)26(18)39-4)40-23(27(32)35)14-24(34)31-20(28(36)37)11-12-41-5/h6-10,13,20,23,25,33H,11-12,14-16H2,1-5H3,(H,31,34)(H,36,37)/t20-,23-,25+/m1/s1 > VXRJGWULQSAHKD-XRODADMRSA-N > 3.4 > 608.1959150 > C29H37ClN2O8S > 609.1 > CC(C)(CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)NC(CCSC)C(=O)O)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)O)C3=C(C(=CC=C3)OC)OC)CO > 160 > 608.1959150 > 0 > 41 > 3 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 32 12 5 15 23 5 16 19 8 16 25 8 17 45 6 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 $$$$