54686746 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 17 8 8 8 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 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 12 12 12 13 13 13 15 15 16 16 17 17 18 18 18 19 19 20 21 21 22 22 23 23 24 24 25 10 40 11 14 7 11 18 12 14 30 8 15 10 16 10 11 14 13 26 27 17 28 29 19 31 20 32 21 22 33 34 35 20 36 37 23 38 24 39 25 41 25 42 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 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 39 40 41 42 12.4603 4.666 6.3981 6.3981 4.666 7.2641 3.8 3.8 5.5321 4.666 5.5321 8.1301 8.9962 6.3981 2.9061 2.9061 9.8622 4.666 2 2 10.7282 9.8622 11.5942 10.7282 11.5942 8.5287 7.7316 8.5976 9.3947 7.2641 2.9132 2.9132 4.046 4.666 5.286 1.4643 1.4643 10.7282 9.3252 4.1291 12.1312 10.7282 2.25 1.75 -1.25 1.75 -1.25 0.25 -0.75 0.25 0.25 0.75 -0.75 0.75 0.25 0.75 -1.2847 0.7847 0.75 -2.25 -0.7708 0.2708 0.25 1.75 0.75 2.25 1.75 1.225 1.225 -0.2249 -0.2249 -0.37 -1.9046 1.4046 -2.25 -2.87 -2.25 -1.0829 0.5829 -0.37 2.06 2.06 0.44 2.87 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 8 8 9 9 15 16 17 17 19 21 22 23 24 7 11 8 15 10 16 10 11 19 20 21 22 20 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 555 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3000040000000000000000000000000000000000306080000000000000814000001E02100800000C0EC1982432C083C00200880225525000820000212700088881086EC808262AC9D39184700866D601C8D90790C0A00E04000000000200000800000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-chlorophenyl)ethyl]-4-hydroxy-1-methyl-2-oxo-quinoline-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-chlorophenyl)ethyl]-4-hydroxy-1-methyl-2-oxo-3-quinolinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-(4-chlorophenyl)ethyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-chlorophenyl)ethyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-chlorophenyl)ethyl]-1-methyl-4-oxidanyl-2-oxidanylidene-quinoline-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-chlorophenyl)ethyl]-4-hydroxy-2-keto-1-methyl-quinoline-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H17ClN2O3/c1-22-15-5-3-2-4-14(15)17(23)16(19(22)25)18(24)21-11-10-12-6-8-13(20)9-7-12/h2-9,23H,10-11H2,1H3,(H,21,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BSVYIXNUCHGZJO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 356.0927701 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H17ClN2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 356.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCCC3=CC=C(C=C3)Cl)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCCC3=CC=C(C=C3)Cl)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 69.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 356.0927701 25 0 0 0 0 0 0 0 1 -1