54749028 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 43 8 8 8 8 8 7 6 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 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 10 13 13 14 14 15 16 16 17 17 17 18 18 19 20 20 20 21 21 22 22 23 23 24 24 25 12 39 11 15 26 43 26 7 9 11 8 14 12 16 13 27 28 11 12 15 21 22 18 29 17 19 30 20 31 32 19 33 34 26 35 36 23 37 24 38 25 40 25 41 42 1 1 2 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 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 42 43 4.666 6.3981 7.2641 8.1301 6.3981 4.666 3.8 3.8 4.666 5.5321 5.5321 4.666 5.5321 2.9061 6.3981 2.9061 6.3981 2 2 7.2641 6.3981 5.5321 7.2641 6.3981 7.2641 7.2641 4.0555 4.454 2.9132 2.9132 6.186 5.7875 1.4643 1.4643 7.4762 7.8747 6.3981 4.9951 4.1291 7.801 6.3981 7.801 8.1301 1.69 -1.31 0.19 3.69 3.69 -1.31 -0.81 0.19 -2.31 0.19 -0.81 0.69 -2.81 -1.3447 0.69 0.7247 1.69 -0.8308 0.2108 2.19 -2.31 -3.81 -2.81 -4.31 -3.81 3.19 -2.2023 -2.8926 -1.9646 1.3446 2.2726 1.5823 -1.1429 0.5229 1.6074 2.2977 -1.69 -4.12 2 -2.5 -4.93 -4.12 4.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 10 10 13 13 14 16 18 21 22 23 24 7 11 8 14 12 16 11 12 21 22 18 19 19 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 605 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3800000000000000000000000000000000000000306080000000000000814000001E00000800000C0CC1980430C8830002008802A5D25800820000212200088801086CC808263AC8919184700866C601C8D9079BC8200E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1-benzyl-4-hydroxy-2-oxo-3-quinolyl)-4-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-hydroxy-2-oxo-1-(phenylmethyl)-3-quinolinyl]-4-oxobutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1-benzyl-4-hydroxy-2-oxoquinolin-3-yl)-4-oxobutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1-benzyl-4-hydroxy-2-oxoquinolin-3-yl)-4-oxobutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-oxidanylidene-4-[4-oxidanyl-2-oxidanylidene-1-(phenylmethyl)quinolin-3-yl]butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1-benzyl-4-hydroxy-2-keto-3-quinolyl)-4-keto-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H17NO5/c22-16(10-11-17(23)24)18-19(25)14-8-4-5-9-15(14)21(20(18)26)12-13-6-2-1-3-7-13/h1-9,25H,10-12H2,(H,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HTFCBCOEBHSEAY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 351.11067264 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H17NO5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 351.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=C(C2=O)C(=O)CCC(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=C(C2=O)C(=O)CCC(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 94.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 351.11067264 26 0 0 0 0 0 0 0 1 -1