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97 97 98 98 98 100 100 100 101 101 101 102 102 102 103 104 104 104 105 105 106 106 106 107 107 107 108 108 108 109 109 111 111 111 112 113 113 113 114 114 115 115 115 116 116 118 119 119 120 120 121 121 122 122 122 123 123 123 124 126 126 126 127 128 128 129 129 129 130 130 130 131 131 131 132 132 132 133 133 134 134 134 135 136 137 137 138 138 138 139 139 140 141 141 142 142 143 143 146 146 146 147 147 147 148 148 148 149 149 151 151 152 152 152 153 153 153 154 154 154 156 157 157 158 158 158 159 159 159 160 161 161 164 164 164 165 165 165 168 168 168 169 169 171 171 171 172 172 173 173 174 174 174 175 175 175 176 176 176 177 177 177 178 179 179 180 181 181 181 182 182 183 183 183 184 184 186 186 188 188 188 190 190 191 191 192 192 193 193 193 194 194 194 195 195 195 197 197 197 198 198 198 200 200 200 201 201 202 202 204 205 205 207 207 207 208 208 208 210 210 211 211 211 212 212 213 213 213 214 214 3 109 4 116 138 146 6 149 183 88 94 96 99 103 110 112 117 118 125 139 319 135 136 144 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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 17.7972 18.9711 17.0738 20.6912 27.34 28.3191 22.9433 21.236 7.8787 11.7671 24.3537 18.0484 4.8782 15.4704 25.4519 17.8968 17.4164 3.9778 26.2257 18.0753 17.7953 13.5527 5.3229 23.2406 19.1077 3.5892 20.0083 17.7309 26.0093 8.6962 22.4753 18.5821 21.9986 24.4636 16.6964 28.5704 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15.9003 18.2486 28.9675 4.8268 25.6831 15.4386 22.2422 22.1447 3.6428 4.4426 16.8036 16.64 17.5015 5.1667 26.4538 26.6153 24.2044 18.8596 23.3523 19.4513 17.2507 18.584 16.7981 6.9734 18.8547 22.0596 10.8814 12.2947 19.8359 19.0595 21.2738 5.6393 5.9981 22.0605 21.0974 7.661 22.8656 9.5905 10.7729 17.8414 18.5915 17.8879 18.6643 21.625 21.7043 22.6228 6.9029 6.5441 27.1914 19.5188 19.1914 22.0985 22.5076 21.7321 20.6477 19.7715 19.805 27.9894 2.3663 2 19.4213 26.0789 29.4539 29.4905 30.9088 21.746 22.9118 26.2223 25.4942 4.9094 17.1208 29.3097 29.0209 30.3021 22.0691 8.7109 11.5114 17.9603 17.9794 18.856 18.8061 17.9295 17.9486 26.875 27.6032 27.2279 20.5465 20.1147 21.5555 31.1507 27.8046 27.0765 31.4051 8.6102 11.4106 29.5587 32.2115 31.4745 16.2436 20.0415 19.4462 20.09 29.0539 30.322 28.4574 29.1855 31.7233 32.4603 30.2137 29.4167 4.7184 4.1297 33.8131 33.0761 6.4477 9.3812 29.8326 28.9639 33.3249 34.0619 31.2274 35.2439 35.1014 9.033 -14.3453 9.7866 -14.0811 -5.9077 -5.5529 3.601 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-4.2746 5.5188 5.9383 -2.859 1.6439 4.5167 3.6771 3.4243 2.5813 -12.2117 -2.7564 -4.5294 -0.9521 2.3552 5.975 5.3743 4.7356 -4.5431 -4.5457 -3.6689 -3.1315 -2.2547 -2.2521 1.773 2.0713 -11.3232 -12.3823 -0.7006 10.6905 10.0623 1.8486 0.811 1.2916 -7.2811 11.8256 -14.1966 -13.0066 0.6369 1.508 1.2399 0.3785 0.2149 2.92 -5.6817 -6.8676 -6.6213 -10.0818 -12.701 -9.8962 12.0325 -0.7463 2.0709 6.2056 -1.3033 -8.0357 9.8774 10.7549 -8.8687 -8.6883 11.4179 6.285 5.5733 -8.1799 12.6852 7.3891 -12.3551 10.2829 10.3049 -2.1513 -2.4207 -9.9046 -10.085 -6.991 -7.756 11.1868 6.9993 7.711 -11.2938 -4.3268 -3.8011 11.7839 12.5594 12.9685 13.2151 13.1816 12.3054 -10.1819 0.6383 1.6478 -5.4396 9.0377 -4.6293 -5.8256 -5.1131 -10.2449 -9.974 10.3664 10.0423 7.4105 -1.186 -10.389 -9.6461 -6.833 -5.9098 11.2079 11.3825 -5.2031 -6.0797 -6.0606 -3.7701 -3.7891 -4.6658 9.07 9.3942 8.294 -7.169 -6.7757 -9.8788 -0.1629 11.0709 10.7467 -1.5077 12.8248 12.9993 4.9577 0.65 0.9535 -8.7167 -6.9286 -7.5724 -8.1677 -11.5661 3.8216 9.7744 10.0986 -0.7169 -1.0204 6.1226 6.1113 9.8552 8.9571 -0.0094 0.2941 9.7572 14.3758 11.1146 11.7458 -1.3764 -1.6798 5.472 -1.4473 -0.3829 8 8 3 3 3 3 3 3 3 3 3 3 8 8 3 3 8 8 8 8 3 8 8 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 3 3 8 8 3 3 8 8 3 54 54 83 87 89 90 95 98 101 105 107 113 114 114 115 119 121 121 127 128 132 133 137 139 141 142 143 151 152 153 154 157 158 161 174 177 179 179 182 184 191 192 197 198 201 202 205 124 127 84 88 91 100 96 106 109 108 116 125 121 124 126 123 127 128 133 137 144 140 140 17 147 149 138 146 159 169 164 172 168 165 181 190 191 192 188 183 201 202 208 207 206 206 212 0 Compound Canonicalized 5 2011.04.04 0 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 7140 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 48 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 42 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 35 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371F07FFE00700000000000000000000000000162C5800030600000000000005801F400001E04100800000D3CE5DE06BFCEF3C99200A80335F77C00828020B1222009D9A1BE6C988A76FEC2D9B394700866F613D8D807BDDFE28EA0000000000200004000000000040000000000000000 InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C132H205N37O39S6/c1-15-64(10)101-128(205)167-104(68(14)174)129(206)155-84(54-173)117(194)163-98(61(4)5)125(202)143-67(13)105(182)140-48-95(178)145-86-56-210-209-55-85-107(184)142-49-94(177)144-76(36-37-97(180)181)109(186)153-82(52-171)115(192)157-89-59-213-211-57-87(156-116(193)83(53-172)154-118(86)195)119(196)147-74(28-20-22-39-133)108(185)152-81(51-170)114(191)146-75(29-21-23-40-134)111(188)162-100(63(8)9)127(204)160-88(58-212-214-60-90(122(199)165-101)159-124(201)92-31-25-43-169(92)131(208)103(66(12)17-3)166-113(190)79(151-126(203)99(62(6)7)164-121(89)198)45-70-47-139-73-27-19-18-26-72(70)73)120(197)149-78(44-69-32-34-71(175)35-33-69)112(189)148-77(38-41-138-132(136)137)110(187)150-80(46-93(135)176)106(183)141-50-96(179)161-102(65(11)16-2)130(207)168-42-24-30-91(168)123(200)158-85/h18-19,26-27,32-35,47,61-68,74-92,98-104,139,170-175H,15-17,20-25,28-31,36-46,48-60,133-134H2,1-14H3,(H2,135,176)(H,140,182)(H,141,183)(H,142,184)(H,143,202)(H,144,177)(H,145,178)(H,146,191)(H,147,196)(H,148,189)(H,149,197)(H,150,187)(H,151,203)(H,152,185)(H,153,186)(H,154,195)(H,155,206)(H,156,193)(H,157,192)(H,158,200)(H,159,201)(H,160,204)(H,161,179)(H,162,188)(H,163,194)(H,164,198)(H,165,199)(H,166,190)(H,167,205)(H,180,181)(H4,136,137,138) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 SYHQKPWQWWBAPO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -7.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3125.355321 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C132H205N37O39S6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3126.6546 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=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)N1)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C)CC6=CNC7=CC=CC=C76)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N8CCCC8C(=O)N3)C(C)CC)CC(=O)N)CCNC(=N)N)CC9=CC=C(C=C9)O)C(C)C)CCCCN)CO)CCCCN)NC(=O)C(NC2=O)CO)CO)CCC(=O)O)C)C(C)C)CO)C(C)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=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)N1)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C)CC6=CNC7=CC=CC=C76)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N8CCCC8C(=O)N3)C(C)CC)CC(=O)N)CCNC(=N)N)CC9=CC=C(C=C9)O)C(C)C)CCCCN)CO)CCCCN)NC(=O)C(NC2=O)CO)CO)CCC(=O)O)C)C(C)C)CO)C(C)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 1340 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3124.351966 214 31 0 31 0 0 0 0 1 1000