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3 3 3 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 8 8 8 5 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 22 23 23 24 24 27 28 29 29 30 30 31 32 33 34 35 35 36 36 37 38 39 39 40 40 41 42 43 44 45 45 46 46 47 47 48 48 49 50 51 52 53 53 54 54 55 56 57 58 59 59 60 60 61 62 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 25 26 17 23 18 24 21 29 22 30 27 35 28 36 33 37 34 38 18 21 22 91 92 32 31 27 31 28 32 41 42 33 43 34 44 39 40 45 46 37 47 38 48 53 54 41 44 42 43 51 52 49 50 49 57 50 58 51 59 52 60 56 55 55 56 57 61 58 62 63 64 65 66 61 63 62 64 67 68 66 65 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 3570 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 00000371E07F30000000000000000000000000000001E3C60C183060C1830000000058015400001E00000000000E2CE198063206C30004008002204200008208002020000888000E0C880C262284B11B863828E4C01188A80790F0EB0FE000020000100000C000040000200001000008000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C86H28N2O2/c1-87-17-83-73-57-45-33-25-26-30-27-31-39-47(35(27)33)59(57)75(83)63-51(39)43-54-42(31)50-38(30)46-34(26)36-28-29(25)37(45)49-41-32(28)40-48(36)60-58(46)74-62(50)66(54)78-70-55(43)67(63)79-71-69-56-44-52(40)64-68(56)80(72(70)71)86(78)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(79,83)77(69)65(53(41)44)61(49)73/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 FBOZZOHLBDPGLL-HWOAXINESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 18.6 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%13C%14=C%10C7=C4C%14=C4C22C1C1=CC=C(C=C1)OCC1=CC(=CC=C1)COC1=CC=C(C=C1)C1C7%10C%14=C%15C%16=C%17C%18=C%19C%20=C%16C%16=C%21C%20=C3C5=C%19C3=C6C8=C5C(=C%183)C3=C6C5=C9C%11=C5C6=C(C%15=C3%17)C7(C5=C%12C3=C%10C(=C%16%14)C(=C2%21)C4=C%133)CN1C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CC23C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C%14=C%10C7=C4C%14=C4C22[C@@H]1C1=CC=C(C=C1)OCC1=CC(=CC=C1)COC1=CC=C(C=C1)[C@H]1C7%10C%14=C%15C%16=C%17C%18=C%19C%20=C%16C%16=C%21C%20=C3C5=C%19C3=C6C8=C5C(=C%183)C3=C6C5=C9C%11=C5C6=C(C%15=C3%17)C7(C5=C%12C3=C%10C(=C%16%14)C(=C2%21)C4=C%133)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