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-6.2063 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 22 23 24 25 26 29 30 30 31 31 32 32 33 33 34 35 36 37 38 38 39 40 40 41 42 43 43 44 44 45 46 47 47 48 48 49 49 50 50 51 51 52 53 54 55 56 57 58 59 60 60 61 62 63 63 64 65 66 67 69 69 70 70 73 74 75 76 77 78 79 80 85 85 86 86 88 89 11 12 27 28 15 19 16 20 25 32 26 33 23 30 24 31 16 23 24 34 36 35 37 20 25 26 91 92 29 29 38 39 40 34 41 35 42 36 43 37 44 49 50 47 48 39 45 46 41 42 51 52 45 54 46 55 53 53 54 56 55 57 56 58 57 59 52 58 59 60 61 62 65 66 63 64 61 62 67 68 64 65 66 67 68 68 73 74 75 76 77 78 79 80 81 81 82 82 87 88 87 89 90 90 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5950 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07F3000000000000000000000000000000162C408103060C1020000000040015000001E00000000000E2CE198063206830004008002204200008208002020000888000E0C880C262284B11B863828E4C01188A80790F0EB0FA0000200000000004000040000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C86H28N2O2/c1-87-17-83-73-57-46-35-28-29-33-26-25-30-27-31(26)42-51-40(33)47-36(29)38-37(35)48-45-49(38)60-58(47)74-62(51)66-53(42)44-34(27)43-52-41(30)50(39(46)32(25)28)61(73)65(52)77-67-54(43)55(44)68-72-71(67)79-69-63(75(83)59(48)57)56(45)64-70(69)80(72)86(78(66)68)82(88(2)18-84(74,86)76(60)64)22-8-12-24(13-9-22)90-16-20-5-3-4-19(14-20)15-89-23-10-6-21(7-11-23)81(87)85(77,79)83/h3-14,81-82H,15-18H2,1-2H3/t81-,82-,83?,84?,85?,86?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VKBULZRMDAXUCW-HWOAXINESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 17.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1120.215078140 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C86H28N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1121.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CC23C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C9=C9C7=C5C5=C7C9=C%13C9=C%13C7=C7C52C1C1=CC=C(C=C1)OCC1=CC(=CC=C1)COC1=CC=C(C=C1)C1C25C9=C%12C9=C%11C%11=C%12C%10=C8C8=C6C6=C4C4=C3C3=C7C(=C%132)C2=C3C3=C4C4=C6C8=C%12C6=C%11C7=C9C5(C2=C7C3=C46)CN1C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CC23C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C9=C9C7=C5C5=C7C9=C%13C9=C%13C7=C7C52[C@@H]1C1=CC=C(C=C1)OCC1=CC(=CC=C1)COC1=CC=C(C=C1)[C@H]1C25C9=C%12C9=C%11C%11=C%12C%10=C8C8=C6C6=C4C4=C3C3=C7C(=C%132)C2=C3C3=C4C4=C6C8=C%12C6=C%11C7=C9C5(C2=C7C3=C46)CN1C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 24.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1120.215078140 90 6 2 4 0 0 0 0 1 -1