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2.3326 1.6423 5.44 2.275 2.275 6.56 -3.6423 -4.3326 1.225 1.225 0.1423 0.8326 7.87 -1.56 2.87 -4.787 6.63 9.06 2.94 3.87 7.2131 8.06 8.2869 7.44 9.87 2.06 -0.37 8.37 9.06 -7.275 -7.275 0.44 1.37 2.87 0.44 5.94 2.06 2.87 1.94 -8.56 -4.87 -3.94 0.44 -2.44 -8.725 -8.725 -7.44 -8.37 -6.1342 -6.786 -7.94 -8.87 -5.1617 -7.925 -4.8804 -7.6437 -6.5304 6 5 5 6 5 6 6 5 5 6 8 8 5 8 8 8 8 8 8 8 8 8 8 6 8 8 8 8 8 8 39 41 42 44 45 48 54 56 74 78 81 81 83 84 84 85 86 91 92 94 95 99 100 105 107 107 108 109 110 111 18 20 19 23 21 22 25 24 27 26 85 86 10 94 95 91 92 96 96 99 100 101 101 38 108 109 110 111 112 112 0 Compound Canonicalized 5 2007.10.31 0 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 3090 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 21 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 24 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 53 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07FFE000000000000000000000000000000000000003060C0000000000000015000001E00100800000D3CE19806330E82C00200A80221D23800020000A020000988818E08888A763682993394700025F6139898079CCBA08E20000000000000004000000000000000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C74H115N21O17/c1-40(2)34-53(91-68(107)54(36-44-18-10-8-11-19-44)86-58(100)39-84-57(99)38-85-62(101)48(76)35-46-25-27-47(97)28-26-46)67(106)89-51(24-17-33-83-74(80)81)63(102)87-50(23-16-32-82-73(78)79)64(103)90-52(29-30-56(77)98)65(104)92-55(37-45-20-12-9-13-21-45)69(108)88-49(22-14-15-31-75)66(105)93-59(41(3)4)70(109)94-60(42(5)6)71(110)95-61(43(7)96)72(111)112/h8-13,18-21,25-28,40-43,48-55,59-61,96-97H,14-17,22-24,29-39,75-76H2,1-7H3,(H2,77,98)(H,84,99)(H,85,101)(H,86,100)(H,87,102)(H,88,108)(H,89,106)(H,90,103)(H,91,107)(H,92,104)(H,93,105)(H,94,109)(H,95,110)(H,111,112)(H4,78,79,82)(H4,80,81,83)/t43-,48-,49-,50-,51-,52-,53-,54-,55-,59-,60-,61-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AGTSSZRZBSNTGQ-CALFBKFISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1569.87798128 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C74H115N21O17 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1570.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC(C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H]([C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)N)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 646 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1569.87798128 112 12 12 0 0 0 0 0 1 -1