59192065 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 8 8 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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 12 12 13 14 14 15 15 16 16 17 17 18 18 20 20 21 22 22 22 19 22 11 5 11 26 10 21 7 23 24 9 11 12 14 15 9 10 16 25 13 13 27 28 17 29 18 30 20 31 19 32 19 33 21 34 35 36 37 38 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 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 2.866 8.0622 7.1962 11.5542 6.3301 8.9282 5.4641 10.6603 9.7942 10.6603 8.0622 8.9282 9.7942 4.5981 5.4641 11.5542 3.732 4.5981 3.732 12.4603 12.4603 2 6.7287 5.9316 9.7942 7.1962 8.3913 9.7942 4.5981 6.001 11.547 3.1951 4.5981 12.996 12.996 2.31 1.4631 1.69 -1.4827 1.5173 0.0173 -1.5173 0.5173 0.0173 0.0173 0.0173 0.5173 -0.9827 0.5173 -0.9827 -1.4827 0.5173 -0.9827 0.552 0.0173 -1.4827 -0.9827 0.0381 -1.0035 -0.9827 0.9923 0.9923 1.1373 -0.6027 -1.2927 -2.1027 1.1373 -1.2927 1.172 0.3273 -2.1027 0.3502 -1.3156 -0.4457 -0.6727 -1.5196 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 7 7 8 8 8 10 12 14 15 16 17 18 20 10 21 9 12 14 15 9 10 16 13 13 17 18 20 19 19 21 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 366 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 00000371E07B30000000000000000000000000000000000000003C6080000000000000B1F400001E00100000000C0CC19E063EC6F2C81400A8033577540082882035222008D8A13E6CD80C26F2C4B59B84312864C611C8E98798D9C29E28000200000200005000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(4-methoxyphenyl)methyl]quinoline-6-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(4-methoxyphenyl)methyl]-6-quinolinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(4-methoxyphenyl)methyl]quinoline-6-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(4-methoxyphenyl)methyl]quinoline-6-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(4-methoxyphenyl)methyl]quinoline-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-p-anisylquinoline-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H16N2O2/c1-22-16-7-4-13(5-8-16)12-20-18(21)15-6-9-17-14(11-15)3-2-10-19-17/h2-11H,12H2,1H3,(H,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PUOBLFLFBMUIRO-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.121177757 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H16N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)CNC(=O)C2=CC3=C(C=C2)N=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)CNC(=O)C2=CC3=C(C=C2)N=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 51.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.121177757 22 0 0 0 0 0 0 0 1 -1