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238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 17.7972 17.0738 18.9711 20.6912 27.34 28.3191 22.9433 21.236 24.3537 18.0484 7.8787 11.7671 25.4519 17.8968 4.8782 15.4704 26.2257 17.4164 18.0753 13.5527 19.1077 3.9778 23.2406 17.7953 22.4753 8.6962 20.8283 18.5821 5.3229 24.4636 26.0093 3.5892 21.9986 16.6964 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3.4243 -7.6451 0.8804 -1.8897 -4.5294 5.975 5.3743 4.7356 2.3552 -14.8888 -13.7565 -3.1315 -4.5431 -2.2547 -2.2521 -4.5457 -3.6689 1.773 0.6222 -2.1479 10.6905 10.0623 -8.4577 -11.2465 -0.892 -4.2223 -4.2746 -7.2811 11.8256 -12.2117 1.0356 0.6892 -8.6361 -11.425 -5.6817 -6.8676 -10.1197 -11.3232 -12.3823 -2.7564 12.0325 -6.6213 -0.7463 11.4179 10.7549 -1.3033 1.2916 9.8774 2.0709 12.6852 -8.0357 -14.1966 -13.0066 -9.8962 -10.0818 10.2829 10.3049 -12.701 6.2056 0.6369 1.508 11.1868 2.92 -8.1799 -1.2289 -1.9493 -2.4492 -8.8687 -8.6883 -6.991 -7.756 13.2151 13.1816 12.3054 11.7839 12.5594 12.9685 7.3891 6.285 5.5733 9.0377 -3.8011 -12.3551 -9.9046 -10.085 6.9993 7.711 10.3664 10.0423 -4.6293 -5.8256 -4.3268 -5.1131 -11.2938 -10.1819 9.07 9.3942 8.294 7.8316 7.1199 11.2079 11.3825 -5.9098 -7.2155 -6.833 -8.2723 -4.3142 -5.0829 -5.5047 11.0709 10.7467 -10.2449 -9.974 -6.7757 4.9577 -0.1629 0.6383 1.6478 -10.389 -9.6461 12.8248 12.9993 -1.5077 -7.4404 -8.0304 -9.8788 0.65 0.9535 8.9671 3.5039 9.7744 10.0986 -7.9345 -8.8104 -8.8524 6.2276 5.0455 -0.7169 -1.0204 -6.3074 -5.833 -6.5704 -8.7167 -0.0094 0.2941 -11.5661 11.1146 11.7458 14.3758 -1.3764 -1.6798 10.5745 10.5137 7.0618 6.538 9.1259 -1.4473 -0.3829 3 3 3 3 3 3 3 3 3 8 8 3 3 8 8 8 8 3 8 8 8 8 3 3 8 8 3 3 3 3 3 3 3 3 3 8 8 3 3 3 8 8 3 3 3 3 8 8 82 86 88 92 95 96 105 106 107 108 108 110 115 117 118 119 119 126 127 128 131 132 135 136 139 140 145 148 150 152 154 156 158 159 172 173 173 180 181 182 185 186 188 190 198 199 201 202 83 87 91 100 97 102 114 111 116 117 118 113 121 127 128 131 132 137 133 133 139 140 141 129 142 142 153 162 160 157 166 165 155 170 179 185 186 193 178 200 201 202 203 209 210 205 206 206 0 Compound Canonicalized 5 2011.04.04 0 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 7190 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 47 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 40 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 37 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371F07FFE00700000000000000000000000000162C000003060C0000000000000015000001E04100800000D2CE5D806B30E83C00200A80221D23800020000A020000988818E08888A763E82D93394700026F613989807BDDFA28E20000000000000004000000000000000000000000000 InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C135H205N37O38S6/c1-13-68(8)105-129(205)145-56-101(181)150-90-61-212-211-60-89-111(187)144-54-99(179)148-80(42-43-102(182)183)114(190)158-87(58-174)120(196)162-93-64-215-213-62-91(161-121(197)88(59-175)159-122(90)198)123(199)153-77(33-22-24-44-136)112(188)156-84(53-98(139)178)117(193)151-78(34-23-25-45-137)115(191)166-104(67(6)7)131(207)165-92(124(200)154-81(50-75-38-40-76(176)41-39-75)116(192)152-79(35-26-46-142-135(140)141)113(189)155-83(52-97(138)177)110(186)143-55-100(180)149-85(51-74-31-20-17-21-32-74)133(209)171-47-27-36-95(171)127(203)163-89)63-214-216-65-94(126(202)169-106(69(9)14-2)132(208)160-86(57-173)119(195)147-71(11)108(184)146-72(12)109(185)168-105)164-128(204)96-37-28-48-172(96)134(210)107(70(10)15-3)170-118(194)82(49-73-29-18-16-19-30-73)157-130(206)103(66(4)5)167-125(93)201/h16-21,29-32,38-41,66-72,77-96,103-107,173-176H,13-15,22-28,33-37,42-65,136-137H2,1-12H3,(H2,138,177)(H2,139,178)(H,143,186)(H,144,187)(H,145,205)(H,146,184)(H,147,195)(H,148,179)(H,149,180)(H,150,181)(H,151,193)(H,152,192)(H,153,199)(H,154,200)(H,155,189)(H,156,188)(H,157,206)(H,158,190)(H,159,198)(H,160,208)(H,161,197)(H,162,196)(H,163,203)(H,164,204)(H,165,207)(H,166,191)(H,167,201)(H,168,185)(H,169,202)(H,170,194)(H,182,183)(H4,140,141,142) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 WGVRHEXYCJCYCS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -7.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3145.360406 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C135H205N37O38S6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3146.6873 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CCC(C)C1C(=O)NCC(=O)NC2CSSCC3C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C)C)CO)C(C)CC)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C)CC6=CC=CC=C6)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N7CCCC7C(=O)N3)CC8=CC=CC=C8)CC(=O)N)CCCNC(=N)N)CC9=CC=C(C=C9)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)C(NC2=O)CO)CO)CCC(=O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CCC(C)C1C(=O)NCC(=O)NC2CSSCC3C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C)C)CO)C(C)CC)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C)CC6=CC=CC=C6)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N7CCCC7C(=O)N3)CC8=CC=CC=C8)CC(=O)N)CCCNC(=N)N)CC9=CC=C(C=C9)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)C(NC2=O)CO)CO)CCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 1330 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3144.357051 216 30 0 30 0 0 0 0 1 1001