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393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 5.5423 5.9742 6.9167 9.4674 10.3178 6.8516 6.954 6.5208 7.3652 4.6607 7.7334 4.5749 8.0404 8.2031 4.5866 9.4189 6.1229 2.417 8.507 8.3753 5.4947 7.8259 2.098 11.9406 4.6952 8.4539 7.2619 8.1128 10.2774 8.9931 8.5448 4.8952 8.4349 8.3192 6.7874 11.9814 8.7681 9.8742 3.5727 8.3376 5.1766 3.7832 6.3513 4.5137 10.0855 8.3562 5.5252 10.2933 5.4722 6.5889 5.9234 8.3086 6.7957 5.6371 6.5876 6.9896 5.58 7.1596 5.5698 4.9579 7.3671 2.7897 6.6018 10.5905 7.0971 9.7847 5.607 9.5208 7.436 3.6244 11.6154 7.248 11.5125 10.5444 7.4585 5.6898 11.4936 7.3621 9.5223 7.4334 7.2423 5.8141 6.576 10.4682 10.2808 8.4269 11.2423 10.8569 10.5591 5.9734 6.3642 7.9592 11.9846 7.8505 11.4024 6.16 12.5881 11.7683 10.0398 6.8624 7.5006 5.401 6.0842 6.4461 6.6579 6.1371 6.7274 5.1371 4.8281 6.811 6.5169 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9.1426 11.0205 11.4399 9.7659 10.2702 10.6102 9.8083 6.8174 6.5104 7.8234 5.4146 10.0694 9.3244 11.812 11.1692 10.3296 11.1288 6.1097 5.464 5.6195 10.1603 11.2263 8.4569 8.859 9.4396 6.2666 2.9573 6.0003 8.8672 7.3558 12.5686 11.8732 7.4257 11.4867 8.7173 11.9863 6.1438 6.3694 6.9307 6.5522 9.3225 9.7419 4.2605 5.9283 13.1343 12.5692 11.2411 10.8731 5.4899 10.567 10.0588 1.7182 2.6208 -1.3328 -0.5688 -0.0426 -1.3606 1.4168 1.4674 1.2709 0.116 1.0371 -0.3117 0.7271 0.4856 -0.7478 2.1909 -2.5536 -0.8644 4.9989 0.0848 5.4431 -1.9136 3.1959 3.3403 -1.1703 -0.3443 -3.125 -1.585 1.5585 -3.0727 -2.1894 -1.558 -0.7801 -1.2007 -2.4039 4.5119 -3.0714 -1.7376 -2.5362 -2.5368 -1.8914 -0.817 -2.4165 -2.227 0.1166 5.862 -2.1537 -5.6424 -2.9219 2.7193 -2.3317 1.2194 0.4242 -0.1228 0.4645 0.3385 -0.3269 0.2118 -0.5387 -1.4818 -0.0725 0.6742 4.3115 0.9152 -1.2214 1.7273 -0.7474 3.8644 -0.273 3.6157 1.854 -1.0726 1.8476 3.2838 -0.4837 -0.9425 2.6926 -0.8939 2.4324 -0.6942 -2.2516 -1.1143 -1.4212 5.2015 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-0.4876 -1.8031 -0.7896 -0.443 -1.2472 -1.3977 1.4743 0.8358 -1.7176 -1.2862 -1.4295 2.8713 3.3588 -1.1667 -0.6045 -1.1719 -1.0958 0.1525 0.2957 -1.3026 2.8035 -0.8361 -2.7977 2.7253 3.4274 -3.7447 -0.1917 -0.6202 0.032 -0.5754 1.2632 1.941 -2.1403 -2.452 -1.2405 -1.5316 -2.0398 -2.354 1.9675 1.2898 -1.0853 -1.7025 5.805 -1.9645 -1.9589 -0.8033 -0.2405 -1.575 4.2505 4.1291 2.4728 1.6126 0.0529 4.0644 -2.2754 -2.7427 -1.7631 -2.2876 -2.6434 -3.0945 1.9224 1.3763 -2.0237 -2.4609 -1.9433 3.2375 4.3182 -1.4601 -0.6417 1.081 -4.2423 -4.6934 -3.0913 -1.944 -0.7698 -2.2722 -2.9736 3.334 2.6563 -2.7929 -1.9299 0.1387 1.0518 -1.4199 -5.862 -3.5417 1.5986 0.6527 5 6 5 5 6 5 5 6 6 5 6 6 6 6 5 5 5 6 5 5 5 5 5 5 5 5 8 8 8 8 5 5 8 8 100 104 105 116 117 125 126 130 135 144 148 150 154 157 159 162 166 171 181 183 185 187 191 193 203 211 213 213 219 220 223 224 226 227 235 242 110 118 260 128 127 134 291 302 306 309 321 168 169 172 170 342 186 190 366 195 197 201 206 217 219 220 226 227 232 233 229 229 0 Compound Canonicalized 5 2011.04.04 0 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 8230 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 56 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 51 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 42 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371F07FFE00700000000000000000000000000162C58000300000000000000000010000001E04100800000D2CE5D806B30E83C00200A802A1D23800020000A020000988818E08888A763E8AD93394700026F613989807BFCBE0AE20000000000000004000000000000000000000000000 InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C135H211N47O46S6/c1-10-63(8)104-128(225)174-83-56-231-230-55-82-121(218)165-70(20-13-33-148-134(142)143)113(210)164-71(21-14-34-149-135(144)145)114(211)167-76(42-100(198)199)117(214)170-80(53-185)120(217)168-77(43-101(200)201)118(215)175-85-58-233-229-54-81(173-116(213)73(39-65-25-27-66(186)28-26-65)158-94(191)48-153-109(206)74(40-91(137)188)159-95(192)47-152-108(205)69(163-122(83)219)19-12-32-147-133(140)141)112(209)155-50-96(193)160-78(51-183)111(208)154-49-97(194)161-79(52-184)119(216)166-75(41-99(196)197)110(207)151-44-92(189)150-45-98(195)177-102(61(4)5)127(224)176-86(59-234-232-57-84(123(220)179-104)171-106(203)64(9)157-93(190)46-156-124(221)87-22-15-35-180(87)129(85)226)130(227)181-36-16-24-89(181)126(223)178-103(62(6)7)131(228)182-37-17-23-88(182)125(222)169-72(38-60(2)3)115(212)162-68(29-30-90(136)187)105(202)67(107(204)172-82)18-11-31-146-132(138)139/h25-28,60-64,67-89,102-104,183-186H,10-24,29-59H2,1-9H3,(H2,136,187)(H2,137,188)(H,150,189)(H,151,207)(H,152,205)(H,153,206)(H,154,208)(H,155,209)(H,156,221)(H,157,190)(H,158,191)(H,159,192)(H,160,193)(H,161,194)(H,162,212)(H,163,219)(H,164,210)(H,165,218)(H,166,216)(H,167,211)(H,168,217)(H,169,222)(H,170,214)(H,171,203)(H,172,204)(H,173,213)(H,174,225)(H,175,215)(H,176,224)(H,177,195)(H,178,223)(H,179,220)(H,196,197)(H,198,199)(H,200,201)(H4,138,139,146)(H4,140,141,147)(H4,142,143,148)(H4,144,145,149)/t63-,64-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,102-,103-,104-/m0/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 NSSBJDSJGXOUJX-DLTPEEGPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -15 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3419.397413 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C135H211N47O46S6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3420.79714 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CCC(C)C1C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC4CSSCC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)C(NC(=O)CNC(=O)C5CCCN5C4=O)C)C(=O)N6CCCC6C(=O)NC(C(=O)N7CCCC7C(=O)NC(C(=O)NC(C(=O)C(C(=O)N3)CCCNC(=N)N)CCC(=O)N)CC(C)C)C(C)C)C(C)C)CC(=O)O)CO)CO)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)CNC(=O)C(NC2=O)CCCNC(=N)N)CC(=O)N)CC8=CC=C(C=C8)O)CC(=O)O)CO)CC(=O)O)CCCNC(=N)N)CCCNC(=N)N SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[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]4CSSC[C@@H](C(=O)NCC(=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)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]5CCCN5C4=O)C)C(=O)N6CCC[C@H]6C(=O)N[C@H](C(=O)N7CCC[C@H]7C(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@H](C(=O)N3)CCCNC(=N)N)CCC(=O)N)CC(C)C)C(C)C)C(C)C)CC(=O)O)CO)CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC2=O)CCCNC(=N)N)CC(=O)N)CC8=CC=C(C=C8)O)CC(=O)O)CO)CC(=O)O)CCCNC(=N)N)CCCNC(=N)N Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 1630 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3418.394058 234 28 28 0 0 0 0 0 1 1001