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0 0 0 212409 1 0 0 0 0 212410 1 0 0 0 0 213215 1 0 0 0 0 213411 1 0 0 0 0 213412 1 0 0 0 0 215419 1 0 0 0 0 215420 1 0 0 0 0 M END > 44592647 > 1 > 7170 > 48 > 41 > 37 > AAADcfB//gBwAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAABQAAAHgQQCAAADTzl2AazDoPAAgCoAiHSOAACAACgIAAJiIGOCIiKdj6C2TOUcAAm9hOYmAe936KOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA== > 3-[(1R,4R,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-aminobutyl)-28,46-bis(2-amino-2-oxo-ethyl)-91-benzyl-31-(3-guanidinopropyl)-70,73-bis[(1R)-1-hydroxyethyl]-4,55-bis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-76-isobutyl-40,67,94-triisopropyl-64-methyl-22,88-bis[(1S)-1-methylpropyl]-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propanoic acid > 3-[(1R,4R,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-aminobutyl)-28,46-bis(2-amino-2-oxoethyl)-22,88-bis[(2S)-butan-2-yl]-31-(3-carbamimidamidopropyl)-70,73-bis[(1R)-1-hydroxyethyl]-4,55-bis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-64-methyl-76-(2-methylpropyl)-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-91-(phenylmethyl)-40,67,94-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propanoic acid > 3-[(1R,4R,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-aminobutyl)-28,46-bis(2-amino-2-oxoethyl)-91-benzyl-22,88-bis[(2S)-butan-2-yl]-31-(3-carbamimidamidopropyl)-70,73-bis[(1R)-1-hydroxyethyl]-4,55-bis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-64-methyl-76-(2-methylpropyl)-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-40,67,94-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propanoic acid > 3-[(1R,4R,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-aminobutyl)-28,46-bis(2-amino-2-oxoethyl)-91-benzyl-22,88-bis[(2S)-butan-2-yl]-31-(3-carbamimidamidopropyl)-70,73-bis[(1R)-1-hydroxyethyl]-4,55-bis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-64-methyl-76-(2-methylpropyl)-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-40,67,94-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propanoic acid > 3-[(1R,4R,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-azanylbutyl)-28,46-bis(2-azanyl-2-oxidanylidene-ethyl)-22,88-bis[(2S)-butan-2-yl]-31-(3-carbamimidamidopropyl)-4,55-bis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-64-methyl-76-(2-methylpropyl)-70,73-bis[(1R)-1-oxidanylethyl]-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontakis(oxidanylidene)-91-(phenylmethyl)-40,67,94-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propanoic acid > 3-[(1R,4R,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-aminobutyl)-28,46-bis(2-amino-2-keto-ethyl)-91-benzyl-31-(3-guanidinopropyl)-34-(4-hydroxybenzyl)-70,73-bis[(1R)-1-hydroxyethyl]-76-isobutyl-40,67,94-triisopropyl-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaketo-64-methyl-4,55-dimethylol-22,88-bis[(1S)-1-methylpropyl]-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propionic acid > InChI=1S/C133H209N37O39S6/c1-16-66(11)102-131(208)169-44-26-33-91(169)124(201)159-85-56-210-211-57-86-119(196)156-84(55-172)118(195)157-87-58-212-215-61-90(158-117(194)83(54-171)155-111(188)77(39-40-98(181)182)145-95(178)52-143-108(85)185)123(200)164-100(64(7)8)127(204)154-80(47-71-28-19-18-20-29-71)116(193)166-103(67(12)17-2)132(209)170-45-27-34-92(170)125(202)160-88(121(198)150-78(46-62(3)4)115(192)167-104(69(14)173)130(207)168-105(70(15)174)129(206)165-99(63(5)6)126(203)144-68(13)106(183)141-51-96(179)146-86)59-213-214-60-89(161-128(205)101(65(9)10)163-112(189)75(31-22-24-42-135)147-114(191)82(50-94(137)177)153-109(186)74(149-120(87)197)30-21-23-41-134)122(199)151-79(48-72-35-37-73(175)38-36-72)113(190)148-76(32-25-43-140-133(138)139)110(187)152-81(49-93(136)176)107(184)142-53-97(180)162-102/h18-20,28-29,35-38,62-70,74-92,99-105,171-175H,16-17,21-27,30-34,39-61,134-135H2,1-15H3,(H2,136,176)(H2,137,177)(H,141,183)(H,142,184)(H,143,185)(H,144,203)(H,145,178)(H,146,179)(H,147,191)(H,148,190)(H,149,197)(H,150,198)(H,151,199)(H,152,187)(H,153,186)(H,154,204)(H,155,188)(H,156,196)(H,157,195)(H,158,194)(H,159,201)(H,160,202)(H,161,205)(H,162,180)(H,163,189)(H,164,200)(H,165,206)(H,166,193)(H,167,192)(H,168,207)(H,181,182)(H4,138,139,140)/t66-,67-,68-,69+,70+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83+,84-,85-,86-,87-,88-,89-,90-,91-,92-,99-,100-,101-,102-,103-,104-,105-/m0/s1 > KERWJIKEFRTRJG-HQBYQADJSA-N > -7.6 > 3141.3866219 > C133H209N37O39S6 > 3142.7 > CCC(C)C1C(=O)N2CCCC2C(=O)NC3CSSCC4C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N6CCCC6C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC(=O)N)CCCNC(=N)N)CC7=CC=C(C=C7)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC5=O)CCCCN)CC(=O)N)CCCCN)C(C)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N4)C)C(C)C)C(C)O)C(C)O)CC(C)C)C(C)CC)CC8=CC=CC=C8)C(C)C)NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCC(=O)O)CO)CO > CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H]3CSSC[C@H]4C(=O)N[C@H](C(=O)N[C@H]5CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N6CCC[C@H]6C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC(=O)N)CCCNC(=N)N)CC7=CC=C(C=C7)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC5=O)CCCCN)CC(=O)N)CCCCN)C(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N4)C)C(C)C)[C@@H](C)O)[C@@H](C)O)CC(C)C)[C@@H](C)CC)CC8=CC=CC=C8)C(C)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCC(=O)O)CO)CO > 1350 > 3140.3832670 > 0 > 215 > 31 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 102 108 5 106 111 6 107 113 6 114 119 6 117 124 8 117 125 8 120 122 5 124 133 8 125 134 8 131 143 5 133 138 8 134 138 8 135 145 5 141 136 5 140 146 5 147 144 5 148 155 5 151 161 5 153 169 5 154 167 5 156 171 6 159 165 5 172 180 5 174 189 5 179 191 8 179 192 8 182 188 5 184 183 5 139 19 6 191 201 8 192 202 8 196 208 6 199 206 5 201 205 8 202 205 8 204 210 5 164 27 6 83 84 5 87 90 5 88 89 5 93 100 5 95 96 5 97 104 6 $$$$