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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 9.3858 8.4455 31.9826 32.2628 26.5441 26.5092 16.1421 12.9987 19.3492 11.8318 25.5193 29.4078 22.5848 14.7814 20.1053 29.3511 25.8135 16.2104 17.8318 5.5014 6.6149 14.579 26.0458 27.9402 25.4883 6.6354 27.2513 20.9494 9.8335 9.7958 32.6554 11.4258 30.3628 27.1908 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27.5641 5.773 29.1859 17.6734 17.29 26.6674 25.4076 26.109 27.233 26.7613 28.9301 29.8458 16.4601 6.3642 26.2538 18.9296 7.7269 6.0077 19.7043 12.9157 6.3549 16.2239 7.4575 26.9361 32.8258 31.69 27.8996 27.8933 6.8797 6.1334 32.9419 8.7762 13.7322 13.188 8.8286 11.4994 27.0736 20.7809 20.244 19.5508 26.6298 27.0412 26.5604 25.8083 7.3023 8.0678 8.4954 6.8089 6.0558 6.5049 7.8169 9.3085 8.579 11.341 22.0225 31.2932 27.8099 26.6277 7.2022 7.9318 11.4536 12.0731 25.9697 27.1305 23.221 27.0183 31.6206 30.6202 10.4876 9.8682 13.0028 7.7232 6.9937 4.9358 5.3957 24.9173 26.4081 28.3394 26.5596 23.3843 22.6119 22.197 10.1076 10.727 29.5566 29.043 25.1369 16.259 22.0019 11.3375 12.3836 31.7768 31.246 23.6156 3.3378 3.7976 24.3772 24.8976 28.5333 21.0557 21.3973 5.9233 18.2124 9.1415 8.5221 26.8563 26.4753 25.6856 16.8206 17.1925 23.0784 22.7368 25.4197 24.6949 24.2015 26.8708 21.798 22.1396 31.9496 8.16 9.1625 2 23.8207 23.4791 4.2212 4.338 15.2536 16.3267 5.618 23.6504 22.5801 -2.1611 -1.706 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15.7144 -8.7245 13.8765 -4.545 -0.6987 0.087 -0.6883 14.6157 16.1633 -5.5808 15.614 4.4321 1.0378 -5.5986 -4.0473 13.1192 -0.3437 -2.4875 12.4061 3.4801 4.478 -6.3157 -1.4685 0.4896 1.5348 5.2503 -1.2405 9.0949 13.3802 6.1191 0.6483 0.5439 -0.2241 2.0184 -1.2449 -6.0706 -7.2778 10.3755 9.9014 -8.3147 -9.4302 5.0864 -2.9296 3.0182 9.7926 -10.3638 -8.7022 13.6716 -0.0909 -9.743 -6.0635 -10.5202 10.5991 5.8588 4.1502 -0.7401 -0.1571 -0.0775 0.8253 -7.4513 -10.6053 0.8667 3.8747 -11.4538 -0.5417 -11.0749 -11.5743 -11.6845 -6.3766 5.6949 3.9863 -0.2501 1.1549 -12.6812 4.7587 -11.8819 -11.6102 1.7694 -12.5736 -13.2494 2.1373 -14.2462 11.2968 -13.1063 -14.8143 -4.7524 -2.3612 -3.0537 -3.7062 -2.8835 -2.2527 -2.0552 -5.3504 -6.1835 -5.6008 -6.3299 -5.3308 -6.5382 -6.2216 -5.4039 -3.9127 -3.766 -7.2181 -7.7679 -7.0848 10.3059 -5.4812 11.2068 11.9959 12.8236 13.3113 13.3113 12.8236 -2.9548 -2.0117 -6.2488 -5.8379 -5.5443 -1.0936 -1.5765 13.7868 -0.744 -5.4708 14.861 14.1949 9.0273 -0.3122 -0.9671 -5.7333 7.9284 0.2526 0.819 0.1498 14.3126 -6.5718 -7.4309 -5.4232 0.679 1.2455 0.5763 -0.5751 5.4988 5.3902 -6.7121 -6.9893 -7.446 -6.9663 -6.9408 -6.0654 -0.3692 -8.114 -8.9732 -1.5361 -0.6751 13.5477 16.0549 -9.3147 14.4318 13.2588 -4.4241 -0.8114 5.6495 -0.0339 0.6648 14.2751 16.7823 -5.223 -5.634 15.8924 4.9416 4.1708 14.2174 -2.5682 -3.4173 0.1126 -5.7676 2.8584 0.1777 12.8591 4.4841 1.2255 -5.7191 -0.9403 0.1464 0.5148 2.1152 2.7353 5.555 5.835 -1.464 9.3446 13.4133 13.9957 -7.4161 11.9889 -0.8967 0.5701 1.2634 0.7265 2.1145 1.4319 -0.6889 -0.8498 -7.4468 -7.8744 -7.1089 -5.4695 -5.9186 -6.6716 7.987 10.1755 10.4966 -9.8204 0.4789 -0.3721 2.8172 2.8465 9.5184 9.1973 -10.9837 -10.4821 -8.3992 -8.6906 0.5126 -10.4513 -4.8141 -6.526 -9.9003 -10.4019 -10.9019 10.8733 11.1943 6.4393 3.6713 -1.6063 0.6454 -9.1511 0.7794 1.0454 1.4604 0.6879 -12.0737 -11.5721 -0.0708 -1.1519 0.52 -12.1227 -12.2447 14.8265 15.0691 -6.3576 -5.763 -11.8457 6.1737 3.4058 1.1467 0.543 0.1086 -12.5247 -13.2449 9.9228 -12.4625 -10.9903 -11.4919 1.5651 2.3548 1.9738 -13.1477 -12.4427 -13.4059 -12.6858 2.253 2.7464 2.0216 5.281 -14.0896 -14.8098 -7.5497 -12.6408 -13.0256 5.0736 -14.9708 -14.2507 11.688 10.6205 -14.4358 -14.3948 12.7121 -16.1633 -16.0768 5 6 5 6 6 5 6 5 6 8 8 5 6 8 8 8 8 5 8 8 8 8 6 5 8 8 5 5 5 5 6 6 6 5 5 8 8 5 5 5 8 8 6 6 5 5 8 8 82 86 88 92 95 96 105 106 107 108 108 110 115 117 118 119 119 126 127 128 131 132 135 136 139 140 145 148 150 152 154 156 158 159 172 173 173 180 181 182 185 186 188 190 198 199 201 202 217 224 91 233 237 102 250 111 116 117 118 113 261 127 128 131 132 137 133 133 139 140 291 292 142 142 153 162 160 157 166 165 321 170 177 185 186 193 356 200 201 202 367 209 210 205 206 206 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)/t68-,69-,70-,71-,72-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,103-,104-,105-,106-,107-/m0/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 WGVRHEXYCJCYCS-CMYGWODQSA-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 CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H]2CSSC[C@H]3C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](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](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C)C)CO)[C@@H](C)CC)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)C(C)C)CC6=CC=CC=C6)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N7CCC[C@H]7C(=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@@H](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 30 0 0 0 0 0 1 1001