71530370 -OEChem-04252423482D 201205 0 1 0 0 0 0 0999 V2000 14.7078 -4.5803 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 19.3143 -4.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0379 -7.5803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8891 -1.4822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0359 -2.4092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5711 -4.0565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4398 -5.0803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1886 2.3258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2497 4.2310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0970 -0.5040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1671 5.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2712 1.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8418 -6.0803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3538 0.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7078 -7.5803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3323 3.1506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 3.4572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0085 -5.0858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1719 -6.0803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4243 -3.1295 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0 21.6322 -2.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5833 -1.8423 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.3059 -7.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7790 -3.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4398 -6.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3264 -2.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0907 2.9438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8828 1.9657 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6534 3.9730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8613 4.9512 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.2775 -2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9318 1.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3965 3.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1181 5.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0418 3.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6260 1.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2559 0.7831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.0480 -0.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7360 2.8927 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.5838 -1.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8123 5.2602 0.0000 C 0 0 0 0 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C 0 0 0 0 0 0 0 0 0 0 0 0 24.5868 0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1733 1.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2834 3.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9776 3.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6655 6.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5868 0.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1244 2.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3139 4.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3660 2.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6718 2.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5739 3.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8797 3.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 5.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 3.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8307 4.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9757 -6.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6197 4.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 3.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 3.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3840 -5.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5075 -7.0240 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0 0 39112 1 0 0 0 0 40 43 1 0 0 0 0 40 45 1 0 0 0 0 40114 1 0 0 0 0 41 42 1 0 0 0 0 42 46 1 0 0 0 0 42115 1 0 0 0 0 43116 1 0 0 0 0 43117 1 0 0 0 0 43118 1 0 0 0 0 46 51 1 0 0 0 0 46119 1 0 0 0 0 46120 1 0 0 0 0 47 48 1 0 0 0 0 47 55 1 0 0 0 0 47121 1 0 0 0 0 48 52 1 0 0 0 0 48 56 1 1 0 0 0 48122 1 0 0 0 0 49 50 1 0 0 0 0 49 53 1 0 0 0 0 49123 1 0 0 0 0 50 54 1 0 0 0 0 50 61 1 6 0 0 0 50124 1 0 0 0 0 51 60 1 0 0 0 0 51 64 2 0 0 0 0 52 65 1 0 0 0 0 52126 1 0 0 0 0 52127 1 0 0 0 0 54 69 1 0 0 0 0 54130 1 0 0 0 0 54131 1 0 0 0 0 56132 1 0 0 0 0 56133 1 0 0 0 0 56134 1 0 0 0 0 57 58 1 0 0 0 0 57 67 1 0 0 0 0 57135 1 0 0 0 0 59 63 1 0 0 0 0 59 72 1 0 0 0 0 59136 1 0 0 0 0 60 66 1 0 0 0 0 60 76 2 0 0 0 0 61137 1 0 0 0 0 61138 1 0 0 0 0 61139 1 0 0 0 0 62 77 1 0 0 0 0 62 81 1 0 0 0 0 62142 1 0 0 0 0 63 68 1 0 0 0 0 63143 1 0 0 0 0 63144 1 0 0 0 0 64145 1 0 0 0 0 65147 1 0 0 0 0 65148 1 0 0 0 0 65149 1 0 0 0 0 66 80 2 0 0 0 0 67 79 1 0 0 0 0 67150 1 0 0 0 0 67151 1 0 0 0 0 68 78 1 0 0 0 0 68152 1 0 0 0 0 68153 1 0 0 0 0 69154 1 0 0 0 0 69155 1 0 0 0 0 69156 1 0 0 0 0 70 73 1 0 0 0 0 70 75 1 0 0 0 0 70157 1 0 0 0 0 71 74 1 0 0 0 0 73 85 1 0 0 0 0 73 86 1 0 0 0 0 73160 1 0 0 0 0 74 82 1 0 0 0 0 74161 1 0 0 0 0 76 83 1 0 0 0 0 76162 1 0 0 0 0 77163 1 0 0 0 0 77164 1 0 0 0 0 78 87 1 0 0 0 0 78165 1 0 0 0 0 78166 1 0 0 0 0 79 91 2 0 0 0 0 79 92 1 0 0 0 0 80 88 1 0 0 0 0 80167 1 0 0 0 0 82 90 1 0 0 0 0 82168 1 0 0 0 0 82169 1 0 0 0 0 83 88 2 0 0 0 0 83174 1 0 0 0 0 84 89 1 0 0 0 0 84172 1 0 0 0 0 84173 1 0 0 0 0 85175 1 0 0 0 0 85176 1 0 0 0 0 85177 1 0 0 0 0 86178 1 0 0 0 0 86179 1 0 0 0 0 86180 1 0 0 0 0 87181 1 0 0 0 0 87182 1 0 0 0 0 88183 1 0 0 0 0 90 95 2 0 0 0 0 90 96 1 0 0 0 0 91 93 1 0 0 0 0 91186 1 0 0 0 0 92 94 2 0 0 0 0 92187 1 0 0 0 0 93 97 2 0 0 0 0 93191 1 0 0 0 0 94 97 1 0 0 0 0 94192 1 0 0 0 0 95 99 1 0 0 0 0 95193 1 0 0 0 0 96100 2 0 0 0 0 96194 1 0 0 0 0 97195 1 0 0 0 0 98196 1 0 0 0 0 98197 1 0 0 0 0 98198 1 0 0 0 0 99101 2 0 0 0 0 99199 1 0 0 0 0 100101 1 0 0 0 0 100200 1 0 0 0 0 M END > 71530370 > 1 > 2790 > 19 > 16 > 41 > AAADcfB//gBAAAAAAAAAAAAAAAAAAWLAAAAwYMAAAAAAAFgB9AAAHgQQCAAADSzF3ga+zvPJlgSoAzX3XACCgCAxIiAI2aG+bJgKZvrCkbOVcAhm1hHY2Ae/yeCOoAAAAAACAABAAAAAAAQAAAAAAAAAAA== > (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[(1S)-2-[[(1R)-2-methoxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-butanoic acid > (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxohexyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-[(2S)-2-[[[(2S)-1-[[(2R)-3-mercapto-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-4-oxobutanoic acid > (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid > (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid > (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-6-azanyl-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]ethanoylamino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2R)-1-methoxy-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxidanylidene-butanoic acid > (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-keto-4-[(2S)-2-[[(1S)-2-keto-2-[[(1R)-2-keto-1-(mercaptomethyl)-2-methoxy-ethyl]amino]-1-methyl-ethyl]carbamoyl]pyrrolidino]butyric acid > InChI=1S/C70H100N14O16S/c1-9-39(5)58(83-68(97)59(40(6)10-2)82-61(90)47(72)31-43-25-27-45(85)28-26-43)67(96)76-49(23-16-17-29-71)62(91)74-36-55(86)81-57(38(3)4)66(95)78-50(32-42-19-12-11-13-20-42)63(92)77-51(33-44-35-73-48-22-15-14-21-46(44)48)64(93)79-52(34-56(87)88)69(98)84-30-18-24-54(84)65(94)75-41(7)60(89)80-53(37-101)70(99)100-8/h11-15,19-22,25-28,35,38-41,47,49-54,57-59,73,85,101H,9-10,16-18,23-24,29-34,36-37,71-72H2,1-8H3,(H,74,91)(H,75,94)(H,76,96)(H,77,92)(H,78,95)(H,79,93)(H,80,89)(H,81,86)(H,82,90)(H,83,97)(H,87,88)/t39-,40-,41-,47-,49-,50-,51-,52-,53-,54-,57-,58-,59-/m0/s1 > UQKJIPWKPZCSOM-HSTUXEOUSA-N > 1.1 > 1424.71624433 > C70H100N14O16S > 1425.7 > CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(=O)O)C(=O)N4CCCC4C(=O)NC(C)C(=O)NC(CS)C(=O)OC)NC(=O)C(CC5=CC=C(C=C5)O)N > CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC(=O)O)C(=O)N4CCC[C@H]4C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)OC)NC(=O)[C@H](CC5=CC=C(C=C5)O)N > 464 > 1424.71624433 > 0 > 101 > 13 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 100 101 8 40 19 5 38 20 6 42 21 5 47 22 6 62 23 6 49 24 5 59 25 5 57 26 5 27 64 8 27 66 8 70 28 5 74 30 5 32 37 5 48 56 5 50 61 6 51 60 8 51 64 8 60 66 8 60 76 8 66 80 8 76 83 8 79 91 8 79 92 8 80 88 8 83 88 8 90 95 8 90 96 8 91 93 8 92 94 8 93 97 8 94 97 8 95 99 8 96 100 8 99 101 8 $$$$