54694329 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 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 1 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 12 12 12 13 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 22 22 22 10 41 11 7 11 19 5 8 9 10 11 7 10 15 16 13 17 14 18 13 14 22 23 24 20 25 21 26 27 28 29 30 31 32 33 34 35 21 36 37 38 39 40 1 1 2 1 1 1 1 2 1 2 1 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 4.666 6.3981 5.5321 3.8 3.8 6.3981 7.2641 4.666 5.5321 8.1301 7.2641 8.1301 2.9061 2.9061 5.5321 7.2641 4.666 2 2 8.9962 7.2641 8.6671 2.9132 2.9132 5.8421 4.9951 5.2221 6.6441 7.2641 7.8841 4.046 4.666 5.286 1.4643 1.4643 9.3062 9.5331 8.6862 4.1291 1.75 -1.25 -1.25 0.75 0.25 0.25 -0.75 1.75 0.25 0.75 -0.75 1.75 2.25 0.75 0.7847 -1.2847 2.25 -0.75 -2.25 0.2708 -0.7708 2.25 2.87 0.44 1.4046 -1.9046 2.7869 2.56 1.7131 -0.75 -1.37 -0.75 -2.25 -2.87 -2.25 0.5829 -1.0829 1.7131 2.56 2.7869 2.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 6 6 7 8 9 12 12 15 16 20 7 11 8 9 10 11 7 10 15 16 13 14 13 14 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 472 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3000000000000000000000000000000000000000306080000000000000814000001E00000800000C0C81980432C083000200880225525000820000212200088801086CC8082632C0959184700866C601C8D90798C8E08EC0000200001200008000040000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-1-methyl-3-(2,4,6-trimethylphenyl)quinolin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-1-methyl-3-(2,4,6-trimethylphenyl)-2-quinolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-1-methyl-3-(2,4,6-trimethylphenyl)quinolin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-1-methyl-3-(2,4,6-trimethylphenyl)quinolin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-4-oxidanyl-3-(2,4,6-trimethylphenyl)quinolin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-mesityl-1-methyl-carbostyril InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H19NO2/c1-11-9-12(2)16(13(3)10-11)17-18(21)14-7-5-6-8-15(14)20(4)19(17)22/h5-10,21H,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LEIAVWWANCNTJJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 293.141578849 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H19NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 293.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(C(=C1)C)C2=C(C3=CC=CC=C3N(C2=O)C)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(C(=C1)C)C2=C(C3=CC=CC=C3N(C2=O)C)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 40.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 293.141578849 22 0 0 0 0 0 0 0 1 3