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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 89 90 91 92 93 94 95 95 96 96 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3730 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 00000371F07F30000000000000000000000000000001E3C60C183060C1830000000058015400001E00000000000E2CE198063206C30004008002204200008208002020000888000E0C880C262284B11B863828E4C01188A80790D0F30FE000020000100000C000040000200001000008000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C92H32N2O2/c1-93-21-89-79-63-51-39-31-32-36-33-37-45-53(41(33)39)65(63)81(89)69-57(45)49-60-48(37)56-44(36)52-40(32)42-34-35(31)43(51)55-47-38(34)46-54(42)66-64(52)80-68(56)72(60)84-76-61(49)73(69)85-77-75-62-50-58(46)70-74(62)86(78(76)77)92(84)88(94(2)22-90(80,92)82(66)70)28-13-17-30(18-14-28)96-20-24-5-9-26(10-6-24)25-7-3-23(4-8-25)19-95-29-15-11-27(12-16-29)87(93)91(85,89)83(75)71(59(47)50)67(55)79/h3-18,87-88H,19-22H2,1-2H3/t87-,88-,89?,90?,91?,92?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PEIIKFOJIXJRJL-ADUFZITLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 20.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1196.246378268 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C92H32N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1197.2 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=C(C=C1)C1=CC=C(COC7=CC=C(C=C7)C7C%10%14C%15=C%16C%17=C%18C%19=C%20C%21=C%17C%17=C%22C%21=C3C5=C%20C3=C6C8=C5C(=C%193)C3=C6C5=C9C%11=C5C6=C(C%16=C3%18)C%10(C5=C%12C3=C%14C(=C%17%15)C(=C2%22)C4=C%133)CN7C)C=C1 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=C(C=C1)C1=CC=C(COC7=CC=C(C=C7)[C@H]7C%10%14C%15=C%16C%17=C%18C%19=C%20C%21=C%17C%17=C%22C%21=C3C5=C%20C3=C6C8=C5C(=C%193)C3=C6C5=C9C%11=C5C6=C(C%16=C3%18)C%10(C5=C%12C3=C%14C(=C%17%15)C(=C2%22)C4=C%133)CN7C)C=C1 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 1196.246378268 96 6 2 4 0 0 0 0 1 -1