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0 0 227419 1 0 0 0 0 228232 2 0 0 0 0 228420 1 0 0 0 0 230234 1 0 0 0 0 230422 1 0 0 0 0 230423 1 0 0 0 0 231233 2 0 0 0 0 231425 1 0 0 0 0 232233 1 0 0 0 0 232426 1 0 0 0 0 M END > 24770227 > 1 > 7950 > 54 > 45 > 31 > AAADcfB//gBwAAAAAAAAAAAAAAAAAWAAAAAwYMGDAAAAAAABVAAAHgQQCAAADTzl2AayDoPAAgCIAiHSGAACAAAgIAAIiIGOCIgKdj6C0TOUcAAm9hGYmAe/36KOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA== > 3-[(1R,4S,7R,13S,16S,22S,25R,28S,34S,37S,46S,49S,52S,55S,58R,64S,67S,70R,73S,76S,82S,85R,88S,91S,97S)-13,37-bis(2-amino-2-oxo-ethyl)-22,52,73-tribenzyl-55-(carboxymethyl)-34,46,67,82,91-pentakis[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-16,28,88-tris[(4-hydroxyphenyl)methyl]-76-isobutyl-49-[(1S)-1-methylpropyl]-1a,2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,98-tritriacontaoxo-4a,5a,8a,9a,12a,13a-hexathia-2a,3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,99-tritriacontazapentacyclo[56.44.4.47,70.425,85.093,97]tetradecahectan-64-yl]propanoic acid > 3-[(1R,4S,7R,13S,16S,22S,25R,28S,34S,37S,46S,49S,52S,55S,58R,64S,67S,70R,73S,76S,82S,85R,88S,91S,97S)-13,37-bis(2-amino-2-oxoethyl)-49-[(2S)-butan-2-yl]-55-(carboxymethyl)-34,46,67,82,91-pentakis[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-16,28,88-tris[(4-hydroxyphenyl)methyl]-76-(2-methylpropyl)-1a,2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,98-tritriacontaoxo-22,52,73-tris(phenylmethyl)-4a,5a,8a,9a,12a,13a-hexathia-2a,3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,99-tritriacontazapentacyclo[56.44.4.47,70.425,85.093,97]tetradecahectan-64-yl]propanoic acid > 3-[(1R,4S,7R,13S,16S,22S,25R,28S,34S,37S,46S,49S,52S,55S,58R,64S,67S,70R,73S,76S,82S,85R,88S,91S,97S)-13,37-bis(2-amino-2-oxoethyl)-22,52,73-tribenzyl-49-[(2S)-butan-2-yl]-55-(carboxymethyl)-34,46,67,82,91-pentakis[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-16,28,88-tris[(4-hydroxyphenyl)methyl]-76-(2-methylpropyl)-1a,2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,98-tritriacontaoxo-4a,5a,8a,9a,12a,13a-hexathia-2a,3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,99-tritriacontazapentacyclo[56.44.4.47,70.425,85.093,97]tetradecahectan-64-yl]propanoic acid > 3-[(1R,4S,7R,13S,16S,22S,25R,28S,34S,37S,46S,49S,52S,55S,58R,64S,67S,70R,73S,76S,82S,85R,88S,91S,97S)-13,37-bis(2-amino-2-oxoethyl)-22,52,73-tribenzyl-49-[(2S)-butan-2-yl]-55-(carboxymethyl)-34,46,67,82,91-pentakis[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-16,28,88-tris[(4-hydroxyphenyl)methyl]-76-(2-methylpropyl)-1a,2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,98-tritriacontaoxo-4a,5a,8a,9a,12a,13a-hexathia-2a,3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,99-tritriacontazapentacyclo[56.44.4.47,70.425,85.093,97]tetradecahectan-64-yl]propanoic acid > 3-[(1R,4S,7R,13S,16S,22S,25R,28S,34S,37S,46S,49S,52S,55S,58R,64S,67S,70R,73S,76S,82S,85R,88S,91S,97S)-13,37-bis(2-azanyl-2-oxidanylidene-ethyl)-49-[(2S)-butan-2-yl]-4-(hydroxymethyl)-55-(2-hydroxy-2-oxoethyl)-16,28,88-tris[(4-hydroxyphenyl)methyl]-76-(2-methylpropyl)-34,46,67,82,91-pentakis[(1R)-1-oxidanylethyl]-1a,2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,98-tritriacontakis(oxidanylidene)-22,52,73-tris(phenylmethyl)-4a,5a,8a,9a,12a,13a-hexathia-2a,3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,99-tritriacontazapentacyclo[56.44.4.47,70.425,85.093,97]tetradecahectan-64-yl]propanoic acid > 3-[(1R,4S,7R,13S,16S,22S,25R,28S,34S,37S,46S,49S,52S,55S,58R,64S,67S,70R,73S,76S,82S,85R,88S,91S,97S)-13,37-bis(2-amino-2-keto-ethyl)-22,52,73-tribenzyl-55-(carboxymethyl)-16,28,88-tris(4-hydroxybenzyl)-34,46,67,82,91-pentakis[(1R)-1-hydroxyethyl]-76-isobutyl-1a,2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,98-tritriacontaketo-4-methylol-49-[(1S)-1-methylpropyl]-4a,5a,8a,9a,12a,13a-hexathia-2a,3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,99-tritriacontazapentacyclo[56.44.4.47,70.425,85.093,97]tetradecahectan-64-yl]propionic acid > InChI=1S/C145H195N35O48S6/c1-10-69(4)115-140(223)166-90(46-77-25-18-13-19-26-77)130(213)165-94(52-114(202)203)132(215)169-96-62-229-231-64-98-135(218)168-95(61-181)134(217)170-97-63-230-233-67-101(173-143(226)119(73(8)185)178-127(210)84(40-41-113(200)201)156-106(193)55-153-125(96)208)137(220)163-89(45-76-23-16-12-17-24-76)129(212)160-85(43-68(2)3)121(204)151-59-111(198)176-117(71(6)183)142(225)172-100(138(221)164-91(49-80-32-38-83(189)39-33-80)133(216)179-120(74(9)186)145(228)180-42-20-27-102(180)139(222)155-58-109(196)159-98)66-234-232-65-99(171-128(211)88(44-75-21-14-11-15-22-75)157-107(194)56-150-122(205)86(47-78-28-34-81(187)35-29-78)161-131(214)93(51-104(147)191)158-108(195)57-154-126(97)209)136(219)162-87(48-79-30-36-82(188)37-31-79)123(206)152-60-112(199)175-116(70(5)182)141(224)167-92(50-103(146)190)124(207)149-53-105(192)148-54-110(197)174-118(72(7)184)144(227)177-115/h11-19,21-26,28-39,68-74,84-102,115-120,181-189H,10,20,27,40-67H2,1-9H3,(H2,146,190)(H2,147,191)(H,148,192)(H,149,207)(H,150,205)(H,151,204)(H,152,206)(H,153,208)(H,154,209)(H,155,222)(H,156,193)(H,157,194)(H,158,195)(H,159,196)(H,160,212)(H,161,214)(H,162,219)(H,163,220)(H,164,221)(H,165,213)(H,166,223)(H,167,224)(H,168,218)(H,169,215)(H,170,217)(H,171,211)(H,172,225)(H,173,226)(H,174,197)(H,175,199)(H,176,198)(H,177,227)(H,178,210)(H,179,216)(H,200,201)(H,202,203)/t69-,70+,71+,72+,73+,74+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,115-,116-,117-,118-,119-,120-/m0/s1 > VHTJWGJOMAUUJU-VFSQODMXSA-N > -6.2 > 3387.2251550 > C145H195N35O48S6 > 3388.7 > CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)N1)C(C)O)CC(=O)N)C(C)O)CC5=CC=C(C=C5)O)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)CNC4=O)CC(=O)N)CC6=CC=C(C=C6)O)CC7=CC=CC=C7)C(=O)NC(C(=O)NC(C(=O)N8CCCC8C(=O)NCC(=O)N3)C(C)O)CC9=CC=C(C=C9)O)C(C)O)CC(C)C)CC1=CC=CC=C1)NC(=O)C(NC(=O)C(NC(=O)CNC2=O)CCC(=O)O)C(C)O)CO)CC(=O)O)CC1=CC=CC=C1 > CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N1)[C@@H](C)O)CC(=O)N)[C@@H](C)O)CC5=CC=C(C=C5)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC4=O)CC(=O)N)CC6=CC=C(C=C6)O)CC7=CC=CC=C7)C(=O)N[C@H](C(=O)N[C@H](C(=O)N8CCC[C@H]8C(=O)NCC(=O)N3)[C@@H](C)O)CC9=CC=C(C=C9)O)[C@@H](C)O)CC(C)C)CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC2=O)CCC(=O)O)[C@@H](C)O)CO)CC(=O)O)CC1=CC=CC=C1 > 1450 > 3386.2218001 > 0 > 234 > 31 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 101 102 6 104 108 8 104 109 8 106 257 6 107 258 6 108 113 8 109 114 8 113 115 8 114 115 8 117 269 6 118 120 6 126 284 5 127 286 5 128 287 6 134 148 6 135 297 6 137 140 5 138 149 5 143 151 5 144 153 6 145 154 5 156 324 6 159 168 5 119 16 6 165 343 5 167 179 8 167 180 8 171 186 8 171 187 8 172 189 8 172 190 8 175 183 5 178 357 6 179 194 8 180 195 8 181 199 8 181 200 8 185 201 6 186 202 8 187 203 8 189 205 8 190 206 8 194 198 8 195 198 8 199 214 8 200 215 8 202 209 8 203 209 8 205 211 8 206 211 8 207 213 6 214 216 8 215 216 8 217 406 6 220 227 8 220 228 8 225 230 5 227 231 8 228 232 8 231 233 8 232 233 8 164 29 6 192 39 5 222 49 6 97 9 6 90 235 6 95 242 5 $$$$