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55 55 56 56 57 57 58 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 11 17 12 18 13 19 14 20 15 21 16 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 36 37 38 39 40 59 65 60 66 61 67 62 68 63 69 64 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 83 84 85 86 87 88 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3350 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 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 00000371F07C00000000000000000000000000000000000000003060C1830000000000C15400001800000000000D00801800300080000000C012204200080200002000000888000000880820228011108020002080000888070080C00EC0000200001000008000040000200000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C100H46/c1-2-14-68-20-8-26-74(56-68)32-38-80-44-50-86-92(62-80)100-95-65-83-41-35-77-29-11-23-71(59-77)17-5-3-15-69-21-9-27-75(57-69)33-39-81-45-51-87-93(63-81)99-91-61-79(37-31-73-25-7-19-67(13-1)55-73)43-49-85(91)97(87)88-52-46-82(64-94(88)99)40-34-76-28-10-22-70(58-76)16-4-6-18-72-24-12-30-78(60-72)36-42-84-48-54-90(96(100)66-84)98(86)89(95)53-47-83/h7-12,19-30,43-66,97-100H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JVNJKVYHZKQIRO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 23.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1247.363306303 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C100H46 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1247.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC2=CC(=C1)C#CC3=CC4=C(C=C3)C5C6=C7C4C8=C5C=CC(=C8)C#CC9=CC=CC(=C9)C#CC#CC1=CC(=CC=C1)C#CC1=CC3=C(C=C1)C1C4=C(C3C3=C1C=CC(=C3)C#CC1=CC=CC(=C1)C#CC#CC1=CC(=CC=C1)C#CC(=C7)C=C6)C=C(C=C4)C#CC1=CC=CC(=C1)C#CC#C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC2=CC(=C1)C#CC3=CC4=C(C=C3)C5C6=C7C4C8=C5C=CC(=C8)C#CC9=CC=CC(=C9)C#CC#CC1=CC(=CC=C1)C#CC1=CC3=C(C=C1)C1C4=C(C3C3=C1C=CC(=C3)C#CC1=CC=CC(=C1)C#CC#CC1=CC(=CC=C1)C#CC(=C7)C=C6)C=C(C=C4)C#CC1=CC=CC(=C1)C#CC#C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1246.359951467 100 0 0 0 0 0 0 0 1 -1