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-12.3265 7.4912 -9.3445 -14.1124 -10.9908 -14.9979 7.5377 6.2485 13.4186 4.8346 -9.7482 -6.6266 11.5176 6.3346 14.3904 -12.6372 5.3346 -8.6766 11.5982 8.4697 8.2055 6.9164 13.3156 14.8904 10.3609 -12.2055 7.8949 -8.7697 11.1052 14.8904 15.8904 -13.6157 -7.6981 15.8904 9.4103 16.3904 10.8989 11.6432 9.9484 11.437 9.7422 10.4865 -5.5232 -7.715 0.4874 -1.7044 -7.2544 -8.0609 -8.6542 -5.9883 -5.2307 -7.7443 -8.0257 -1.2438 0.0222 0.7799 -2.0503 -2.6436 -2.0151 -5.2298 -5.6266 -6.4085 -2.533 0.7807 0.384 -0.3979 -2.3154 -6.5866 -8.326 -5.9487 -6.8588 -0.8483 -7.2609 -6.5033 -5.3377 -4.3336 -4.3556 -3.8768 -4.6113 -3.2262 -3.9838 -8.1446 -7.2691 -7.2217 -9.4574 -9.9362 -9.2016 -7.595 -0.576 1.655 2.1338 1.3993 -1.8327 -2.4259 -2.6706 -9.1324 -9.7257 -4.4816 -3.5765 -2.134 -1.2585 -1.2111 -3.4468 -3.9256 -3.191 -4.7629 -2.0812 -4.6276 -1.7471 -0.9895 -4.0528 -5.6052 -5.4408 0.3644 -4.2977 -5.0554 1.4556 -6.5024 -8.5088 -8.9876 -8.2531 -6.8992 -7.6811 -9.402 -8.8087 -6.745 -8.7866 -3.9847 -3.588 -2.806 -1.9783 -1.4995 -2.234 -3.2811 -9.0972 -5.1161 -5.2805 -6.675 -7.4326 -6.329 -5.5713 0.4054 0.5697 -7.7234 2.4341 -0.0358 0.8397 0.6578 0.261 -0.5209 0.8871 -2.5418 -2.8524 -0.7344 -0.1575 -9.2052 -6.5206 -6.3563 -1.9092 4.4945 -7.0599 -6.3023 -4.5831 -3.157 -3.9369 -8.74 -9.4977 -1.2766 -0.4967 -1.703 -7.9304 0.9847 4.6125 -4.4853 -3.7054 -8.5982 -8.4952 -1.8054 -10.391 4.363 -10.7713 -10.0136 -2.5497 -0.8027 -1.335 -4.8518 -5.6317 1.4275 6.3858 6.1003 6.6326 -8.9836 -9.148 -10.204 -10.7972 3.9921 3.1166 3.0692 7.5426 -11.3184 6.3946 7.2068 -11.591 -8.8374 -6.1802 -5.4002 -10.1688 8.2095 7.6772 -13.0727 -10.3881 -10.2238 5.4353 6.4625 -12.6122 0.9678 5.3444 5.5088 0.3509 5.3696 -7.7466 -8.5042 -2.3114 -7.863 3.279 -13.4186 -14.0119 8.8288 7.27 8.0045 8.4833 8.8762 8.0007 -4.0335 -13.3834 -12.6075 -13.3652 -13.6881 -13.0949 7.5946 10.3136 -5.2025 -10.9805 3.2519 -2.7852 -11.145 -8.1314 -7.3738 9.363 -4.2805 -9.6698 1.0288 1.7633 2.2421 -11.1008 -9.0019 5.8346 -7.3001 -6.9665 -5.3998 4.2818 3.7495 -14.7078 -15.301 1.1717 -11.5406 -9.8897 -10.6473 11.1345 -9.9089 4.4406 -12.3053 -12.0839 10.028 10.5603 -4.2674 -12.3119 12.3823 13.1622 -5.5747 -11.6375 -11.2214 7.4546 10.3902 -12.3471 -12.9403 -11.2403 -8.8181 -9.5757 -10.0735 -14.9773 -14.3841 4.2146 7.7303 5.6418 -10.2745 -9.5169 6.6446 -12.6166 -12.0234 5.0246 -9.203 -8.4454 8.5975 9.0764 8.3418 12.7786 8.8122 6.7238 10.1056 9.8994 2.5838 14.3512 -9.07 -15.3869 -14.5876 -16.169 -16.3904 11.4328 11.6804 14.5804 -5.3521 -6.1513 16.2004 16.2004 12.3937 11.3429 17.0105 -13.5391 -12.8219 8.3701 -14.533 -13.5123 -7.4952 -6.4236 -7.2229 12.2326 9.487 8.0767 8.7939 11.8985 9.1529 10.3586 8 8 8 8 8 8 8 8 8 8 5 6 5 6 5 5 6 5 5 6 5 5 6 5 6 8 6 6 5 5 6 5 5 5 6 6 8 8 5 5 6 8 8 5 5 6 8 5 8 8 8 8 6 6 8 8 8 5 8 8 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 6 8 8 8 8 8 8 8 8 8 80 80 84 84 92 92 100 100 107 107 116 117 118 119 120 124 134 135 136 138 139 154 156 163 167 168 170 181 184 187 189 197 198 202 203 209 216 216 220 222 223 225 225 227 231 232 237 238 239 239 250 250 251 252 253 255 255 256 259 260 264 266 267 270 276 284 285 286 286 287 291 292 292 298 299 301 302 307 308 311 314 314 315 316 317 318 168 196 182 196 236 237 258 259 300 301 129 65 132 66 67 70 69 68 71 73 72 74 75 78 77 182 76 79 83 81 85 21 82 86 87 89 225 236 94 90 88 237 253 93 96 91 260 95 250 258 259 276 97 102 270 284 285 98 287 273 105 103 104 273 291 298 299 292 300 294 294 301 307 304 304 308 106 311 313 313 315 316 317 318 319 319 0 Compound Canonicalized 5 2011.04.04 0 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 11200 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.402 Cactvs xemistry.com 2012.05.21 67 Count Hydrogen Bond Donor 5 E_NHDONORS 3.402 Cactvs xemistry.com 2012.05.21 63 Count Rotatable Bond 5 E_NROTBONDS 3.402 Cactvs xemistry.com 2012.05.21 151 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.402 Cactvs xemistry.com 2012.05.21 00000371F07FFE00000000000000000000000000000162C58B003060C183000000005801FE00001E00100800000D3CE19E063FDEF6C99200A80335F77C0082802DB132A009D9A1BE7C988A7EFEC2D9B39470086EF613D8D827BFDFE28EA0000000000200004000000000040000000000000000 InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C204H301N51O64/c1-20-102(15)166(253-195(310)137(75-100(11)12)239-200(315)150(93-258)251-190(305)143(82-112-90-215-95-219-112)248-203(318)167(103(16)21-2)254-196(311)138(76-101(13)14)240-201(316)151(94-259)252-204(319)168(105(18)260)255-197(312)139(221-106(19)261)78-108-45-47-113(262)48-46-108)202(317)233-131(58-68-164(280)281)178(293)228-130(57-67-163(278)279)182(297)250-149(92-257)198(313)232-125(52-62-155(210)266)179(294)245-145(84-157(212)268)191(306)229-124(51-61-154(209)265)175(290)224-122(49-59-152(207)263)173(288)226-126(53-63-159(270)271)176(291)222-120(43-31-33-69-205)172(287)244-144(83-156(211)267)192(307)231-127(54-64-160(272)273)177(292)225-123(50-60-153(208)264)174(289)227-128(55-65-161(274)275)180(295)235-134(72-97(5)6)185(300)237-133(71-96(3)4)184(299)230-129(56-66-162(276)277)181(296)236-135(73-98(7)8)187(302)247-147(86-165(282)283)194(309)223-121(44-32-34-70-206)171(286)241-140(79-109-87-216-117-40-28-25-37-114(109)117)183(298)220-104(17)170(285)249-148(91-256)199(314)238-136(74-99(9)10)186(301)242-142(81-111-89-218-119-42-30-27-39-116(111)119)189(304)246-146(85-158(213)269)193(308)243-141(80-110-88-217-118-41-29-26-38-115(110)118)188(303)234-132(169(214)284)77-107-35-23-22-24-36-107/h22-30,35-42,45-48,87-90,95-105,120-151,166-168,216-218,256-260,262H,20-21,31-34,43-44,49-86,91-94,205-206H2,1-19H3,(H2,207,263)(H2,208,264)(H2,209,265)(H2,210,266)(H2,211,267)(H2,212,268)(H2,213,269)(H2,214,284)(H,215,219)(H,220,298)(H,221,261)(H,222,291)(H,223,309)(H,224,290)(H,225,292)(H,226,288)(H,227,289)(H,228,293)(H,229,306)(H,230,299)(H,231,307)(H,232,313)(H,233,317)(H,234,303)(H,235,295)(H,236,296)(H,237,300)(H,238,314)(H,239,315)(H,240,316)(H,241,286)(H,242,301)(H,243,308)(H,244,287)(H,245,294)(H,246,304)(H,247,302)(H,248,318)(H,249,285)(H,250,297)(H,251,305)(H,252,319)(H,253,310)(H,254,311)(H,255,312)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)/t102-,103-,104-,105+,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,166-,167-,168-/m0/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 PEASPLKKXBYDKL-FXEVSJAOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.05.21 -14.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 4491.193354 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C204H301N51O64 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 4491.87604 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(=O)N)C(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)NC(CC7=CC=CC=C7)C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CC8=CN=CN8)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC9=CC=C(C=C9)O)NC(=O)C SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC8=CN=CN8)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC9=CC=C(C=C9)O)NC(=O)C Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 1900 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 4489.186645 319 39 39 0 0 0 0 0 1 994