58753384 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 8 8 7 7 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 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 8 34 10 5 11 12 9 10 24 6 22 23 8 10 8 9 13 14 15 16 25 26 27 17 28 18 29 19 30 20 31 18 32 33 21 35 21 36 37 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 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 4.666 6.3981 7.2641 4.666 6.3981 5.5321 3.8 4.666 3.8 5.5321 8.1301 7.2641 2.9061 2.9061 8.1301 8.9962 2 2 8.9962 9.8622 9.8622 6.7966 5.9996 4.666 6.6441 7.2641 7.8841 2.9132 2.9132 7.5932 8.9962 1.4643 1.4643 4.1291 8.9962 10.3991 10.3991 1.56 -1.44 0.06 -1.44 0.56 0.06 0.06 0.56 -0.94 -0.94 0.56 -0.94 0.5947 -1.4747 1.56 0.06 0.0808 -0.9608 2.06 0.56 1.56 1.035 1.035 -2.06 -0.94 -1.56 -0.94 1.2146 -2.0946 1.87 -0.56 0.3929 -1.2729 1.87 2.68 0.25 1.87 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 7 7 7 9 11 11 13 14 15 16 17 19 20 9 10 8 10 8 9 13 14 15 16 17 18 19 20 18 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 427 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3000000000000000000000000000000000000000306080000000000000814000001E00100800000C0CC1980432C083C00200880225525000820000212200088801086CC808262AC0D19184700866D401C8D90790C0200E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-[(N-methylanilino)methyl]-1H-quinolin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-[(N-methylanilino)methyl]-1H-quinolin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-[(<I>N</I>-methylanilino)methyl]-1<I>H</I>-quinolin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-[(N-methylanilino)methyl]-1H-quinolin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[methyl(phenyl)amino]methyl]-4-oxidanyl-1H-quinolin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-[(N-methylanilino)methyl]carbostyril InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H16N2O2/c1-19(12-7-3-2-4-8-12)11-14-16(20)13-9-5-6-10-15(13)18-17(14)21/h2-10H,11H2,1H3,(H2,18,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HYFFTBWKUNLLMG-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 2021.10.14 280.121177757 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H16N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 280.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(CC1=C(C2=CC=CC=C2NC1=O)O)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(CC1=C(C2=CC=CC=C2NC1=O)O)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 280.121177757 21 0 0 0 0 0 0 0 1 -1