53756217 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 20 23 5 7 8 11 13 33 11 14 6 24 25 9 26 27 10 28 29 11 30 31 10 12 32 16 34 14 15 17 18 35 20 36 19 37 19 38 39 21 22 40 23 41 42 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 12 9 34 16 20 36 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 10.7564 6.7619 4.6783 4.6783 7.7619 8.2619 6.2619 6.2619 7.7619 6.7619 5.2619 8.2619 3.732 3.732 2.866 9.2619 2.866 2 2 9.7619 9.3551 10.0983 10.9643 8.3445 7.6542 8.7368 8.7368 5.7869 5.7869 6.8445 6.1542 6.4519 4.8709 7.9519 2.866 9.5719 2.866 1.4631 1.4631 8.7487 10.0335 11.5307 -2.1753 1.3934 3.0641 1.4546 1.3934 0.5273 0.5273 2.2594 -0.3387 -0.3387 2.2594 -1.2047 2.7594 1.7594 3.2594 -1.2047 1.2594 2.7594 1.7594 -2.0708 -2.9843 -3.6534 -3.1534 1.6054 2.0039 0.1288 0.9259 0.9259 0.1288 2.4714 2.87 -0.8756 3.6534 -1.7417 3.8794 -0.6678 0.6394 3.0694 1.4494 -3.1132 -4.27 -3.4056 8 8 8 8 8 8 1 8 8 8 8 8 8 8 8 8 1 1 3 3 4 4 12 13 13 14 15 17 18 20 21 22 20 23 11 13 11 14 16 14 15 17 18 19 19 21 22 23 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 462 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B200000000000000000000000000000016240000030400000000000005801FC00001E00100000000C0CE1970631D4B7C99440A803AE72E40082882DA532A00999213E7CD88C6EB2C4BD9B963928ECD013C8E9A79800000000000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-[2-(2-furyl)vinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1H-benzimidazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-[2-(2-furanyl)ethenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1H-benzimidazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-[2-(furan-2-yl)ethenyl]-3,6-dihydro-2<I>H</I>-pyridin-1-yl]methyl]-1<I>H</I>-benzimidazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-[2-(furan-2-yl)ethenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1H-benzimidazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-[2-(furan-2-yl)ethenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1H-benzimidazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-[2-(2-furyl)vinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1H-benzimidazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H19N3O/c1-2-6-18-17(5-1)20-19(21-18)14-22-11-9-15(10-12-22)7-8-16-4-3-13-23-16/h1-9,13H,10-12,14H2,(H,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DEQQCCYYUIQODS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.152812238 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H19N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CC=C1C=CC2=CC=CO2)CC3=NC4=CC=CC=C4N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CC=C1C=CC2=CC=CO2)CC3=NC4=CC=CC=C4N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 45.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.152812238 23 0 0 0 1 0 1 0 1 -1