70481841 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 12 12 13 13 14 14 14 16 16 17 18 18 19 19 20 20 21 21 22 23 24 24 24 10 35 11 15 7 11 14 15 18 32 21 24 38 8 12 10 13 10 11 15 16 25 17 26 27 28 29 17 30 31 19 20 22 33 23 34 22 23 36 37 39 40 41 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 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 39 40 41 4.666 6.3981 6.3981 4.666 7.2641 10.7282 3.8 3.8 5.5321 4.666 5.5321 2.9061 2.9061 4.666 6.3981 2 2 8.1301 8.1301 8.9962 9.8622 8.9962 9.8622 11.5942 2.9132 2.9132 4.046 4.666 5.286 1.4643 1.4643 7.2641 7.5932 8.9962 4.1291 8.9962 10.3991 10.7282 11.2842 12.1312 11.9042 1.44 -1.56 1.44 -1.56 -0.06 1.94 -1.06 -0.06 -0.06 0.44 -1.06 -1.5947 0.4747 -2.56 0.44 -1.0808 -0.0392 0.44 1.44 -0.06 1.44 1.94 0.44 1.44 -2.2146 1.0946 -2.56 -3.18 -2.56 -1.3929 0.2729 -0.68 1.75 -0.68 1.75 2.56 0.13 2.56 0.9031 1.13 1.9769 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 7 7 8 8 9 9 12 13 16 18 18 19 20 21 21 7 11 8 12 10 13 10 11 16 17 17 19 20 22 23 22 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 538 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3000000000000000000000000000000000000000306080000000000000814000001E00100800000C0C81980432C083C00200880225525000820000212200088881086CC808262AC8D19184700866D601C8D90790C0200E00008000000200000001000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-1-methyl-N-[4-(methylamino)phenyl]-2-oxo-quinoline-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-1-methyl-N-[4-(methylamino)phenyl]-2-oxo-3-quinolinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-1-methyl-<I>N</I>-[4-(methylamino)phenyl]-2-oxoquinoline-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-1-methyl-N-[4-(methylamino)phenyl]-2-oxoquinoline-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-N-[4-(methylamino)phenyl]-4-oxidanyl-2-oxidanylidene-quinoline-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-2-keto-1-methyl-N-[4-(methylamino)phenyl]quinoline-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H17N3O3/c1-19-11-7-9-12(10-8-11)20-17(23)15-16(22)13-5-3-4-6-14(13)21(2)18(15)24/h3-10,19,22H,1-2H3,(H,20,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LBEOWVHQVQCETG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 323.12699141 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H17N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 323.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNC1=CC=C(C=C1)NC(=O)C2=C(C3=CC=CC=C3N(C2=O)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNC1=CC=C(C=C1)NC(=O)C2=C(C3=CC=CC=C3N(C2=O)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 81.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 323.12699141 24 0 0 0 0 0 0 0 1 -1