70620434 -OEChem-04262406012D 81 82 0 1 0 0 0 0 0999 V2000 7.5071 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7255 12.2258 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7935 9.3743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4614 8.6300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1007 12.5577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8115 11.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4004 7.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1542 5.4466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4075 2.5499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1722 7.4732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1472 9.9124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 5.4513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7971 7.1414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1113 5.8590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4470 4.3704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5044 8.2175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5259 8.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 7.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 9.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7988 6.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4579 10.8629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4364 11.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1507 7.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7470 12.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 11.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8186 6.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7576 5.3209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7361 5.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4040 4.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0898 6.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4434 6.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4649 6.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3825 4.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0933 3.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0362 13.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0503 4.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7611 3.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7397 3.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3118 7.6282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5053 8.6310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9120 8.0987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4188 6.2561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8512 10.7350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9796 6.8839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5405 9.7845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4078 4.8620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4569 10.4494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0502 10.9818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.8761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.6361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7265 12.6393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1332 12.1070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.0661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.4461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2922 6.6075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0498 6.3599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1509 5.1931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2625 5.8548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5049 6.1024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9897 7.7307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9698 6.9309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2122 7.1786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9187 5.2697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6866 13.0192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8403 4.2425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8610 3.9089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5751 5.5784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4866 3.7044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6255 12.9838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2288 13.7657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4469 13.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6570 4.3726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5685 2.4987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0142 2.6778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5071 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 81 1 0 0 0 0 2 28 1 0 0 0 0 2 41 1 0 0 0 0 3 20 2 0 0 0 0 4 27 2 0 0 0 0 5 31 1 0 0 0 0 5 70 1 0 0 0 0 6 31 2 0 0 0 0 7 36 2 0 0 0 0 8 38 2 0 0 0 0 9 44 1 0 0 0 0 9 80 1 0 0 0 0 16 10 1 1 0 0 0 10 27 1 0 0 0 0 10 50 1 0 0 0 0 11 20 1 0 0 0 0 23 11 1 6 0 0 0 11 51 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 52 1 0 0 0 0 13 32 1 0 0 0 0 13 38 1 0 0 0 0 13 66 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 69 1 0 0 0 0 33 15 1 6 0 0 0 15 71 1 0 0 0 0 15 72 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 19 21 1 0 0 0 0 19 25 2 0 0 0 0 21 26 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 31 1 0 0 0 0 23 49 1 0 0 0 0 24 28 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 29 1 0 0 0 0 25 55 1 0 0 0 0 26 30 1 0 0 0 0 26 56 1 0 0 0 0 27 32 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 35 39 2 0 0 0 0 35 40 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 39 42 1 0 0 0 0 39 73 1 0 0 0 0 40 43 2 0 0 0 0 40 74 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 42 44 2 0 0 0 0 42 78 1 0 0 0 0 43 44 1 0 0 0 0 43 79 1 0 0 0 0 M END > 70620434 > 1 > 964 > 9 > 9 > 16 > AAADcfB7uABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQQCAAADCzF3gS+zvLJkgioAzX3XACCgCAxIjAI2aG+bJgKZvLikbOUcAhk1hHY2AeYyeCOoAAAAAACAABAAAAAAAQAAAAAAAAAAA== > (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoic acid;hydrochloride > (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-(methylthio)butanoic acid;hydrochloride > (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride > (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride > (2S)-2-[[(2S)-2-[2-[2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoic acid;hydrochloride > (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(methylthio)butyric acid;hydrochloride > InChI=1S/C29H36N6O7S.ClH/c1-43-11-10-23(29(41)42)35-28(40)24(13-18-14-31-22-5-3-2-4-20(18)22)34-26(38)16-32-25(37)15-33-27(39)21(30)12-17-6-8-19(36)9-7-17;/h2-9,14,21,23-24,31,36H,10-13,15-16,30H2,1H3,(H,32,37)(H,33,39)(H,34,38)(H,35,40)(H,41,42);1H/t21-,23-,24-;/m0./s1 > FDRVUMPJRKJOBF-CQACOJDZSA-N > 648.2132964 > C29H37ClN6O7S > 649.2 > CSCCC(C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N.Cl > CSCC[C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)N.Cl > 241 > 648.2132964 > 0 > 44 > 3 > 0 > 0 > 0 > 0 > 2 > -1 > 1 5 255 > 16 10 5 23 11 6 12 21 8 12 22 8 33 15 6 18 19 8 18 22 8 19 21 8 19 25 8 21 26 8 25 29 8 26 30 8 29 30 8 35 39 8 35 40 8 39 42 8 40 43 8 42 44 8 43 44 8 $$$$