9853737 -OEChem-05102423012D 112113 0 1 0 0 0 0 0999 V2000 1.4030 8.6200 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 5.6200 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 6.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 9.4860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 7.7540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2345 17.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5882 18.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 4.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 3.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6562 13.7790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6132 15.8009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 3.6200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8671 2.6200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0010 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 4.1200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2690 4.1200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7331 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.6200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2690 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6562 15.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7100 15.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9668 16.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7100 14.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 8.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2398 14.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9454 16.5452 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8439 15.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8439 13.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9668 12.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9779 15.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9779 14.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2560 17.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 4.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 4.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3437 2.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9451 2.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 4.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 2.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 1.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2006 3.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9976 3.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0021 4.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1131 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3531 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 4.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 3.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2531 5.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8546 5.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 7.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 6.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8681 3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 8.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 8.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 6.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 9.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 9.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 8.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9463 16.9586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3530 16.4263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 8.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8598 14.5837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5520 16.6730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8439 16.2037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8439 12.9637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3775 12.6358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1594 12.2391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5562 13.0211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4871 9.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 10.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 9.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4231 7.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 7.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0431 8.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4410 15.3937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4410 13.7737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2199 15.9287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4206 15.2115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4271 18.2912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 31 1 0 0 0 0 1 36 1 0 0 0 0 2 27 1 0 0 0 0 2 85 1 0 0 0 0 3 18 1 0 0 0 0 23 3 1 1 0 0 0 4 26 2 0 0 0 0 5 32 1 0 0 0 0 5 42 1 0 0 0 0 6 32 2 0 0 0 0 9 53 1 0 0 0 0 9112 1 0 0 0 0 10 53 2 0 0 0 0 16 11 1 1 0 0 0 11 21 1 0 0 0 0 11 60 1 0 0 0 0 12 26 1 0 0 0 0 28 12 1 1 0 0 0 12 76 1 0 0 0 0 22 13 1 6 0 0 0 13 79 1 0 0 0 0 13 80 1 0 0 0 0 14 39 1 0 0 0 0 14 43 1 0 0 0 0 14 48 1 0 0 0 0 15 45 1 0 0 0 0 15110 1 0 0 0 0 15111 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 54 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 6 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 24 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 21 22 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 22 27 1 0 0 0 0 22 66 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 25 30 1 0 0 0 0 25 71 1 0 0 0 0 25 72 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 28 29 1 0 0 0 0 28 32 1 0 0 0 0 28 75 1 0 0 0 0 29 31 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 33 40 1 0 0 0 0 33 83 1 0 0 0 0 34 41 2 0 0 0 0 34 84 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 43 2 0 0 0 0 36 86 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 37 39 1 0 0 0 0 37 46 2 0 0 0 0 38 45 1 0 0 0 0 38 89 1 0 0 0 0 38 90 1 0 0 0 0 39 47 2 0 0 0 0 40 44 2 0 0 0 0 40 91 1 0 0 0 0 41 44 1 0 0 0 0 41 92 1 0 0 0 0 42 49 1 0 0 0 0 42 50 1 0 0 0 0 42 93 1 0 0 0 0 43 94 1 0 0 0 0 44 96 1 0 0 0 0 45 53 1 0 0 0 0 45 95 1 0 0 0 0 46 51 1 0 0 0 0 46 97 1 0 0 0 0 47 52 1 0 0 0 0 47 98 1 0 0 0 0 48 99 1 0 0 0 0 48100 1 0 0 0 0 48101 1 0 0 0 0 49102 1 0 0 0 0 49103 1 0 0 0 0 49104 1 0 0 0 0 50105 1 0 0 0 0 50106 1 0 0 0 0 50107 1 0 0 0 0 51 52 2 0 0 0 0 51108 1 0 0 0 0 52109 1 0 0 0 0 M END > 9853737 > 1 > 1040 > 12 > 6 > 22 > AAADcfB/vABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQQCAAADTzl3ga+yPPMFg6oAzX3XHLCgCAxAjAI2KH4ZJgKYPLgkbWXYAhk1gHYyAeY2fKOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA== > 2-amino-3-(1-methylindol-3-yl)propanoic acid;isopropyl (2S)-2-[[(2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanyl-propyl]amino]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfonyl-butanoate > (2S)-2-[[(2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-mercaptopropyl]amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester;2-amino-3-(1-methyl-3-indolyl)propanoic acid > 2-amino-3-(1-methylindol-3-yl)propanoic acid;propan-2-yl (2S)-2-[[(2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate > 2-amino-3-(1-methylindol-3-yl)propanoic acid;propan-2-yl (2S)-2-[[(2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate > 2-azanyl-3-(1-methylindol-3-yl)propanoic acid;propan-2-yl (2S)-2-[[(2S)-2-[(2S,3S)-2-[[(2R)-2-azanyl-3-sulfanyl-propyl]amino]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfonyl-butanoate > (2S)-2-[[(2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-mercapto-propyl]amino]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-mesyl-butyric acid isopropyl ester;2-amino-3-(1-methylindol-3-yl)propionic acid > InChI=1S/C26H45N3O6S2.C12H14N2O2/c1-6-19(4)23(28-15-21(27)17-36)16-34-24(14-20-10-8-7-9-11-20)25(30)29-22(12-13-37(5,32)33)26(31)35-18(2)3;1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h7-11,18-19,21-24,28,36H,6,12-17,27H2,1-5H3,(H,29,30);2-5,7,10H,6,13H2,1H3,(H,15,16)/t19-,21+,22-,23+,24-;/m0./s1 > ZHFHKYOXDOSXCE-KNQGDQDDSA-N > 777.38050620 > C38H59N5O8S2 > 778.0 > CCC(C)C(COC(CC1=CC=CC=C1)C(=O)NC(CCS(=O)(=O)C)C(=O)OC(C)C)NCC(CS)N.CN1C=C(C2=CC=CC=C21)CC(C(=O)O)N > CC[C@H](C)[C@@H](CO[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCS(=O)(=O)C)C(=O)OC(C)C)NC[C@H](CS)N.CN1C=C(C2=CC=CC=C21)CC(C(=O)O)N > 214 > 777.38050620 > 0 > 53 > 5 > 1 > 0 > 0 > 0 > 2 > -1 > 1 5 255 > 16 11 5 28 12 5 22 13 6 14 39 8 14 43 8 45 15 3 17 20 6 23 3 5 30 33 8 30 34 8 33 40 8 34 41 8 35 37 8 35 43 8 37 39 8 37 46 8 39 47 8 40 44 8 41 44 8 46 51 8 47 52 8 51 52 8 $$$$