52906555 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 8 8 8 7 7 7 7 7 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 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 9 11 11 11 13 13 14 15 16 16 17 17 18 19 20 20 21 21 22 22 23 24 24 25 25 26 10 19 26 14 7 9 14 10 12 31 12 13 32 16 12 15 10 11 27 28 29 30 15 20 17 21 18 19 18 33 34 24 22 35 23 36 23 37 38 25 39 26 40 41 2 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 9 4 10 11 27 1 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 6.2619 11.3497 6.7619 8.2619 6.2619 4.6783 9.2619 4.6783 7.7619 6.7619 8.2619 5.2619 3.732 7.7619 3.732 9.7619 8.2619 9.2619 10.7619 2.866 2.866 2 2 11.3497 12.3007 12.3007 8.3819 8.7988 8.5719 7.7249 6.5719 4.8709 7.9519 9.5719 2.866 2.866 1.4631 1.4631 11.1581 12.8023 12.8023 -0.697 -0.754 -1.563 -0.697 1.035 1.8398 -0.697 0.2303 0.169 0.169 1.035 1.035 1.535 -1.563 0.535 -1.563 -2.4291 -2.4291 -1.563 2.035 0.035 1.535 0.535 -2.3721 -2.063 -1.063 0.169 0.725 1.572 1.345 1.572 2.4291 -2.966 -2.966 2.655 -0.585 1.845 0.225 -2.9617 -2.4275 -0.6986 8 8 8 8 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 6 6 7 8 8 9 13 13 14 15 16 17 19 20 21 22 24 25 19 26 7 14 12 13 16 12 15 11 15 20 17 21 18 18 24 22 23 23 25 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 634 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371C07BB00000000000000000000000000000016240000030400000000000005801FC00001E0018000000082CE1960633D4B6C99440A801AD72F40492882DA532A01B9921BE7CD88C6EB2C4BDBB963928ECDF13C8E9A79848000000000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-(1H-benzimidazol-2-yl)-2-[3-(2-furyl)-6-oxo-pyridazin-1-yl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-(1H-benzimidazol-2-yl)-2-[3-(2-furanyl)-6-oxo-1-pyridazinyl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>)-<I>N</I>-(1<I>H</I>-benzimidazol-2-yl)-2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-(1H-benzimidazol-2-yl)-2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-(1H-benzimidazol-2-yl)-2-[3-(furan-2-yl)-6-oxidanylidene-pyridazin-1-yl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-(1H-benzimidazol-2-yl)-2-[3-(2-furyl)-6-keto-pyridazin-1-yl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H15N5O3/c1-11(17(25)21-18-19-12-5-2-3-6-13(12)20-18)23-16(24)9-8-14(22-23)15-7-4-10-26-15/h2-11H,1H3,(H2,19,20,21,25)/t11-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JQIJVFZBCKXPJQ-LLVKDONJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 349.11748936 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H15N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 349.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NC1=NC2=CC=CC=C2N1)N3C(=O)C=CC(=N3)C4=CC=CO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H](C(=O)NC1=NC2=CC=CC=C2N1)N3C(=O)C=CC(=N3)C4=CC=CO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 349.11748936 26 1 1 0 0 0 0 0 1 -1