54581404 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 47 48 49 50 51 52 53 54 55 56 57 9 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 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 2 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 30 31 32 32 33 33 34 27 20 21 35 57 35 21 24 48 8 9 10 11 13 36 37 12 15 38 39 40 41 42 43 14 16 14 44 19 17 45 18 46 18 20 47 22 21 23 25 26 27 28 32 49 33 50 29 30 51 31 52 31 53 35 34 54 34 55 56 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 3 1 1 2 1 2 1 1 1 2 1 1 2 1 2 1 1 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8.1359 6.3923 7.268 12.4641 11.6038 8.1282 2.866 2 3.732 2.366 3.366 3.732 2 2.866 4.626 4.626 5.5321 5.5321 2.866 6.3961 7.2641 2.866 2.866 8.9961 3.732 2 9 9.8602 9.8679 10.7282 10.732 3.732 2 2.866 11.6 1.3894 1.788 1.8291 2.056 2.903 2.8291 3.676 3.903 1.4631 4.6188 4.6188 6.0678 8.1258 4.269 1.4631 9.8578 9.8703 11.2639 4.269 1.4631 2.866 13.0022 -1.0188 -4.0121 -1.5154 -1.5355 -0.0321 -3.0188 -2.9879 -2.4879 -2.4879 -3.854 -3.854 -1.4879 -1.4879 -0.9879 -3.0226 -0.9533 -2.5087 -1.4671 0.0121 -3.0121 -2.5154 1.0121 2.0121 -2.5221 2.5121 2.5121 -1.5221 -3.0254 -1.0254 -2.5288 -1.5288 3.5121 3.5121 4.0121 -1.0321 -2.3803 -3.0705 -3.544 -4.3909 -4.164 -4.164 -4.3909 -3.544 -1.1779 -3.6426 -0.3333 -1.155 -3.6388 2.2021 2.2021 -3.6454 -0.4055 -2.8408 3.8221 3.8221 4.6321 -1.2275 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 12 15 16 17 23 23 24 24 25 26 27 28 29 30 32 33 12 15 16 17 18 18 25 26 27 28 32 33 29 30 31 31 34 34 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 935 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A39000000000000000000000000000000000000003060C1000000000000815000001F00100800000E0C81980832C882C00200C812A5D25808820000250200088801806CC8082632C095B184710864D401C8D98798D9E39FC8000200001000009000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[2-[8,8-dimethyl-5-(2-phenylethynyl)-7H-naphthalen-2-yl]-2-oxo-acetyl]amino]-3-fluoro-benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[2-[8,8-dimethyl-5-(2-phenylethynyl)-7H-naphthalen-2-yl]-1,2-dioxoethyl]amino]-3-fluorobenzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[2-[8,8-dimethyl-5-(2-phenylethynyl)-7<I>H</I>-naphthalen-2-yl]-2-oxoacetyl]amino]-3-fluorobenzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[2-[8,8-dimethyl-5-(2-phenylethynyl)-7H-naphthalen-2-yl]-2-oxoacetyl]amino]-3-fluorobenzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[2-[8,8-dimethyl-5-(2-phenylethynyl)-7H-naphthalen-2-yl]-2-oxidanylidene-ethanoyl]amino]-3-fluoranyl-benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[2-[8,8-dimethyl-5-(2-phenylethynyl)-7H-naphthalen-2-yl]-2-keto-acetyl]amino]-3-fluoro-benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H22FNO4/c1-29(2)15-14-19(9-8-18-6-4-3-5-7-18)22-12-10-20(16-23(22)29)26(32)27(33)31-25-13-11-21(28(34)35)17-24(25)30/h3-7,10-14,16-17H,15H2,1-2H3,(H,31,33)(H,34,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NZDUSUSCVSVCQT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 467.15328635 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H22FNO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 467.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC=C(C2=C1C=C(C=C2)C(=O)C(=O)NC3=C(C=C(C=C3)C(=O)O)F)C#CC4=CC=CC=C4)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC=C(C2=C1C=C(C=C2)C(=O)C(=O)NC3=C(C=C(C=C3)C(=O)O)F)C#CC4=CC=CC=C4)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 467.15328635 35 0 0 0 0 0 0 0 1 -1