60351229 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 8 8 7 7 7 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 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 21 22 22 22 11 15 21 6 9 11 10 12 30 10 14 7 10 23 8 24 25 9 26 27 28 29 13 14 16 15 18 17 22 19 31 20 32 21 33 20 34 35 36 37 38 39 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 6 3 7 10 23 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 5.5625 8.611 6.8497 4.6783 4.6783 6.2619 6.8497 7.8007 7.8007 5.2619 6.5406 3.732 7.2098 3.732 8.2043 2.866 2.866 7.0019 2 2 7.8679 8.7043 5.9804 6.3127 7.1018 7.9296 8.4173 8.4173 7.9296 4.8709 2.866 2.866 6.4355 1.4631 1.4631 7.9327 8.1674 9.0143 9.2412 0.4773 1.8216 -0.6817 -0.686 -2.2954 -1.4907 -2.2997 -1.9907 -0.9907 -1.4907 0.2694 -0.9907 1.0125 -1.9907 0.908 -0.4907 -2.4907 1.9907 -0.9907 -1.9907 2.4907 0.042 -0.9383 -2.6097 -2.8661 -2.5971 -1.9259 -1.0555 -0.3842 -0.0966 0.1293 -3.1107 2.2429 -0.6807 -2.3007 3.1073 -0.268 -0.495 0.352 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 2 2 4 4 5 5 6 12 12 13 13 14 16 17 18 19 15 21 10 12 10 14 10 14 16 15 18 17 19 20 21 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 430 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000000000000000000000000000000162C4800030000000000000005801FC00001E00100000000C2CE19F0633D4B7C99440A803AF72F40082882DA532A00999213E7CD88C6EBECCBD9B963968EEF613C8E9A7BF00000A00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-3-furyl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1H-benzimidazol-2-yl)-1-pyrrolidinyl]-(2-methyl-3-furanyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1<I>H</I>-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1H-benzimidazol-2-yl)pyrrolidino]-(2-methyl-3-furyl)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H17N3O2/c1-11-12(8-10-22-11)17(21)20-9-4-7-15(20)16-18-13-5-2-3-6-14(13)19-16/h2-3,5-6,8,10,15H,4,7,9H2,1H3,(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KTRQWDRWSOBTCY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.132076794 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H17N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CO1)C(=O)N2CCCC2C3=NC4=CC=CC=C4N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CO1)C(=O)N2CCCC2C3=NC4=CC=CC=C4N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 62.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.132076794 22 1 0 1 0 0 0 0 1 -1