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33 24 34 25 39 26 40 41 42 43 44 35 47 36 48 37 49 38 50 34 40 39 55 56 53 54 42 41 45 46 46 51 45 52 47 48 57 58 51 59 52 60 58 57 59 61 60 62 61 63 62 64 63 64 65 66 67 68 66 65 68 67 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 5340 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 00000371F07F30000000000000000000000000000001E3C408103060C1830000000058015400001E00000000000E2CE198063206C30004008002204200008208002020000888000E0C880C262284B11B863828E4C01188A80790D0F30FE000020000100000C000040000200001000008000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C92H32N2O2/c1-93-21-89-79-63-47-35-33-31-32-34-36-38-43-53-41(34)51(39(31)47)67(79)71(53)83-75-55(43)46-50(38)66-64-48(36)40(32)52-42(33)54-44-37(35)49-45-56(44)76-78-60-57(45)69(81(89)65(49)63)73-61(60)62-59-58(46)70-74(62)86(78)92-84(76)72(54)68(52)80(64)90(92,82(66)70)22-94(2)88(92)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(83,89)85(73)77(59)75/h3-18,87-88H,19-22H2,1-2H3/t87-,88+,89?,90?,91?,92? InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NXUIZZANJDOIQH-JMRDTMIESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 19.9 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%11C7=C5C5=C7C%11=C%11C%10=C%10C%12=C%13C%14=C%15C(=C9%12)C8=C8C6=C6C4=C4C2=C2C9=C%12C%16=C2C2=C7C7=C%11C%11=C%10C%13%10CN(C(C%10%10C%13=C%14C%14=C%15C8=C6C6=C%14C(=C%13C%12=C%10C%11=C7%16)C9=C64)C4=CC=C(C=C4)OCC4=CC=C(C=C4)C4=CC=C(COC6=CC=C(C1C352)C=C6)C=C4)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CC23C4=C5C6=C7C8=C9C%10=C%11C7=C5C5=C7C%11=C%11C%10=C%10C%12=C%13C%14=C%15C(=C9%12)C8=C8C6=C6C4=C4C2=C2C9=C%12C%16=C2C2=C7C7=C%11C%11=C%10C%13%10CN([C@@H](C%10%10C%13=C%14C%14=C%15C8=C6C6=C%14C(=C%13C%12=C%10C%11=C7%16)C9=C64)C4=CC=C(C=C4)OCC4=CC=C(C=C4)C4=CC=C(COC6=CC=C([C@H]1C352)C=C6)C=C4)C 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