54728811 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 35 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 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 16 10 38 11 8 11 13 6 7 24 25 10 11 12 26 27 9 14 10 15 16 28 29 19 20 17 30 18 31 32 33 18 34 35 21 36 22 37 23 39 23 40 41 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 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 8.1301 4.666 6.3981 4.666 6.3981 5.5321 6.3981 3.8 3.8 4.666 5.5321 7.2641 4.666 2.9061 2.9061 7.2641 2 2 5.5321 3.8 5.5321 3.8 4.666 6.6101 7.0087 6.186 5.7875 7.4762 7.8747 2.9132 2.9132 7.0521 6.6535 1.4643 1.4643 6.069 3.2631 4.1291 6.069 3.2631 4.666 4 2 -1 -1 1 0.5 2 -0.5 0.5 1 -0.5 2.5 -2 -1.0347 1.0347 3.5 -0.5208 0.5208 -2.5 -2.5 -3.5 -3.5 -4 0.4174 1.1077 2.5826 1.8923 1.9174 2.6077 -1.6546 1.6546 4.0826 3.3923 -0.8329 0.8329 -2.19 -2.19 2.31 -3.81 -3.81 -4.62 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 8 8 9 9 13 13 14 15 17 19 20 21 22 8 11 10 11 9 14 10 15 19 20 17 18 18 21 22 23 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 456 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A3000001000000000000000000000000000000000306080000000000000814000001E00400800014C0C81980030C083000200880225525000820000212200088801006CE8082672C0919184700866C401C8D90798C8200E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-bromobutyl)-4-hydroxy-1-phenyl-quinolin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-bromobutyl)-4-hydroxy-1-phenyl-2-quinolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-bromobutyl)-4-hydroxy-1-phenylquinolin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-bromobutyl)-4-hydroxy-1-phenylquinolin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-bromanylbutyl)-4-oxidanyl-1-phenyl-quinolin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-bromobutyl)-4-hydroxy-1-phenyl-carbostyril InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H18BrNO2/c20-13-7-6-11-16-18(22)15-10-4-5-12-17(15)21(19(16)23)14-8-2-1-3-9-14/h1-5,8-10,12,22H,6-7,11,13H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZQBZXHVISIHCTK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 371.05209 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H18BrNO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 372.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)N2C3=CC=CC=C3C(=C(C2=O)CCCCBr)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)N2C3=CC=CC=C3C(=C(C2=O)CCCCBr)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 40.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 371.05209 23 0 0 0 0 0 0 0 1 -1