54680837 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 44 45 46 8 8 7 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 1 1 1 1 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 15 15 16 17 17 17 18 18 19 19 20 20 21 13 46 14 14 16 41 5 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 14 17 36 37 15 16 18 19 38 39 40 20 42 21 43 21 44 45 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 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 35 36 37 38 39 40 41 42 43 44 45 46 4.666 6.3981 4.666 8.9962 8.1301 9.8622 7.2641 10.7282 6.3981 11.5942 5.5321 12.4603 4.666 5.5321 3.8 3.8 13.3263 2.9061 2.9061 2 2 8.5976 9.3947 8.5287 7.7316 10.2607 9.4637 6.8656 7.6626 10.3297 11.1267 6.7966 5.9996 11.9928 11.1957 12.0617 12.8588 13.6363 13.8632 13.0163 4.666 2.9132 2.9132 1.4643 1.4643 5.203 1.655 -1.345 -1.345 0.155 0.655 0.655 0.155 0.155 0.655 0.655 0.155 0.155 0.655 -0.845 0.155 -0.845 0.655 0.6897 -1.3797 0.1758 -0.8658 -0.3199 -0.3199 1.13 1.13 1.13 1.13 -0.3199 -0.3199 -0.3199 -0.3199 1.13 1.13 1.13 1.13 -0.3199 -0.3199 0.1181 0.965 1.1919 -1.965 1.3096 -1.9996 0.4879 -1.1779 1.965 8 8 8 8 8 8 8 8 8 8 8 3 3 11 11 13 15 15 16 18 19 20 14 16 13 14 15 16 18 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 375 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3000000000000000000000000000000000000000304000000000000000810000001E00100800000C0C81980032C082C00200880225525000820000212200088801006CC8082632C0919184700866D401C8D90798C8A08E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-nonyl-1H-quinolin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-nonyl-1H-quinolin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-nonyl-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-nonyl-1H-quinolin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-nonyl-4-oxidanyl-1H-quinolin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-nonyl-carbostyril InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H25NO2/c1-2-3-4-5-6-7-8-12-15-17(20)14-11-9-10-13-16(14)19-18(15)21/h9-11,13H,2-8,12H2,1H3,(H2,19,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XEACNRPMIOZISV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 287.188529040 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H25NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 287.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCC1=C(C2=CC=CC=C2NC1=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCC1=C(C2=CC=CC=C2NC1=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 287.188529040 21 0 0 0 0 0 0 0 1 15