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145 146 146 147 147 148 148 149 149 150 150 151 151 152 152 153 153 154 154 155 155 156 156 157 157 158 158 159 159 160 160 161 161 162 162 163 163 164 164 165 165 166 166 167 167 168 168 169 169 170 170 171 171 172 172 173 173 174 174 175 175 176 176 177 177 178 178 179 179 180 180 181 181 182 182 183 183 184 184 202 202 205 205 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 251 253 254 255 256 257 258 259 260 261 262 264 265 266 267 268 269 270 271 274 275 276 290 294 295 296 300 303 304 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 332 337 338 340 342 344 345 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 365 366 367 384 386 388 391 393 395 307 321 308 322 309 323 310 324 311 325 312 326 313 327 314 328 315 329 316 330 317 331 318 333 319 334 320 335 332 336 337 339 338 341 345 348 349 364 388 389 321 368 322 369 323 370 324 371 325 372 326 373 327 374 328 375 329 376 330 377 331 378 333 379 334 380 335 381 336 382 339 383 341 385 391 392 348 387 364 390 389 394 392 396 58 59 60 61 64 62 63 65 66 67 68 69 70 277 278 279 280 281 282 283 284 285 286 287 71 289 288 72 292 291 73 145 146 147 148 149 150 151 152 153 154 155 156 157 298 75 158 297 159 160 161 92 302 95 301 162 163 99 346 164 350 351 352 353 354 355 356 357 358 359 360 361 362 363 365 366 367 347 134 182 384 386 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 385 387 390 393 395 394 396 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17600 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 124 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 43 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 122 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE03F80000000000000000000000000122448912204081020000000000000000001E00100820000814E18006010003400710A800226674008000010002000800001800108110020080000E4000071602030000B030020000000000000000000000000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C189H253N63O104P20S20/c190-127-1-22-232(169(255)211-127)148-43-85(254)107(317-148)65-296-357(276,377)338-87-45-150(234-24-3-129(192)213-171(234)257)319-109(87)67-298-359(278,379)340-89-47-152(236-26-5-131(194)215-173(236)259)321-111(89)69-300-361(280,381)342-91-49-154(238-28-7-133(196)217-175(238)261)323-113(91)71-302-363(282,383)344-93-51-156(240-30-9-135(198)219-177(240)263)325-115(93)73-304-365(284,385)346-95-53-158(242-32-11-137(200)221-179(242)265)327-117(95)75-306-367(286,387)348-97-55-160(244-34-13-139(202)223-181(244)267)329-119(97)77-308-369(288,389)350-99-57-162(246-36-15-141(204)225-183(246)269)331-121(99)79-310-371(290,391)352-101-59-164(248-38-17-143(206)227-185(248)271)333-123(101)81-312-373(292,393)354-103-61-166(250-40-19-145(208)229-187(250)273)335-125(103)83-314-375(294,395)356-105-63-168(252-42-21-147(210)231-189(252)275)336-126(105)84-315-376(295,396)355-104-62-167(251-41-20-146(209)230-188(251)274)334-124(104)82-313-374(293,394)353-102-60-165(249-39-18-144(207)228-186(249)272)332-122(102)80-311-372(291,392)351-100-58-163(247-37-16-142(205)226-184(247)270)330-120(100)78-309-370(289,390)349-98-56-161(245-35-14-140(203)224-182(245)268)328-118(98)76-307-368(287,388)347-96-54-159(243-33-12-138(201)222-180(243)266)326-116(96)74-305-366(285,386)345-94-52-157(241-31-10-136(199)220-178(241)264)324-114(94)72-303-364(283,384)343-92-50-155(239-29-8-134(197)218-176(239)262)322-112(92)70-301-362(281,382)341-90-48-153(237-27-6-132(195)216-174(237)260)320-110(90)68-299-360(279,380)339-88-46-151(235-25-4-130(193)214-172(235)258)318-108(88)66-297-358(277,378)337-86-44-149(316-106(86)64-253)233-23-2-128(191)212-170(233)256/h1-42,85-126,148-168,253-254H,43-84H2,(H,276,377)(H,277,378)(H,278,379)(H,279,380)(H,280,381)(H,281,382)(H,282,383)(H,283,384)(H,284,385)(H,285,386)(H,286,387)(H,287,388)(H,288,389)(H,289,390)(H,290,391)(H,291,392)(H,292,393)(H,293,394)(H,294,395)(H,295,396)(H2,190,211,255)(H2,191,212,256)(H2,192,213,257)(H2,193,214,258)(H2,194,215,259)(H2,195,216,260)(H2,196,217,261)(H2,197,218,262)(H2,198,219,263)(H2,199,220,264)(H2,200,221,265)(H2,201,222,266)(H2,202,223,267)(H2,203,224,268)(H2,204,225,269)(H2,205,226,270)(H2,206,227,271)(H2,207,228,272)(H2,208,229,273)(H2,209,230,274)(H2,210,231,275)/t85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,148+,149+,150+,151+,152+,153+,154+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+,357?,358?,359?,360?,361?,362?,363?,364?,365?,366?,367?,368?,369?,370?,371?,372?,373?,374?,375?,376?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OKFSEZBPTXYJSV-DOQXJSHHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -13.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 6329.5678888 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C189H253N63O104P20S20 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 6332 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)OC8CC(OC8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1CO)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=S)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=S)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=S)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=S)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=S)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=S)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=S)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2880 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 6327.5611792 396 63 63 0 0 0 0 0 1 -1