54678750 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 8 8 8 7 7 7 7 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 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 13 13 14 14 15 15 15 16 16 17 20 20 21 21 22 11 31 12 18 8 12 15 18 19 30 19 20 19 21 9 13 11 14 11 12 18 16 23 17 24 25 26 27 17 28 29 22 32 22 33 34 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 4.666 6.3981 6.3981 4.666 7.2641 8.9962 8.1301 3.8 3.8 5.5321 4.666 5.5321 2.9061 2.9061 4.666 2 2 6.3981 8.1301 9.8622 8.9962 9.8622 2.9132 2.9132 4.046 4.666 5.286 1.4643 1.4643 7.2641 4.1291 10.3991 8.9962 10.3991 1.75 -1.25 1.75 -1.25 0.25 0.25 1.75 -0.75 0.25 0.25 0.75 -0.75 -1.2847 0.7847 -2.25 -0.7708 0.2708 0.75 0.75 0.75 2.25 1.75 -1.9046 1.4046 -2.25 -2.87 -2.25 -1.0829 0.5829 -0.37 2.06 0.44 2.87 2.06 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 9 9 10 10 13 14 16 20 21 8 12 19 20 19 21 9 13 11 14 11 12 16 17 17 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 499 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073B0000000000000000000000000000000000000003C408000000000000081C000001E00100800000C0CC19A043FD097C81200A802357774008280293122A009D821386CD8882EAAC8D9D18474086EC703C8D92790C0200E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-1-methyl-2-oxo-N-pyrimidin-2-yl-quinoline-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-1-methyl-2-oxo-N-(2-pyrimidinyl)-3-quinolinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-1-methyl-2-oxo-<I>N</I>-pyrimidin-2-ylquinoline-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-1-methyl-2-oxo-N-pyrimidin-2-ylquinoline-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-4-oxidanyl-2-oxidanylidene-N-pyrimidin-2-yl-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-(2-pyrimidyl)quinoline-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H12N4O3/c1-19-10-6-3-2-5-9(10)12(20)11(14(19)22)13(21)18-15-16-7-4-8-17-15/h2-8,20H,1H3,(H,16,17,18,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZUFMARVSGCUMJI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 296.09094026 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H12N4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 296.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=NC=CC=N3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=NC=CC=N3)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 95.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 296.09094026 22 0 0 0 0 0 0 0 1 -1