54585166 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 8 8 8 8 8 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 13 14 15 15 15 16 16 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 26 27 28 29 29 30 30 31 32 34 34 34 20 31 21 32 19 33 34 33 9 12 10 13 15 19 40 10 14 16 14 17 19 13 20 21 35 18 36 37 17 38 39 22 23 24 25 27 41 28 42 29 43 30 44 27 28 33 45 46 31 47 32 48 49 50 51 52 53 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 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 42 43 44 45 46 47 48 49 50 51 52 53 15.1116 14.3026 8.9397 2.868 3.7282 12.466 12.466 8.0679 11.6 11.6 9.8 13.332 13.332 10.706 7.2038 10.706 9.8 6.3359 8.9359 14.198 14.198 5.4718 6.332 14.3026 15.1116 4.6 4.6038 5.4641 15.2807 15.7807 15.7807 15.2807 3.732 2 10.7132 6.8071 7.6042 10.7132 9.2642 8.0655 5.4742 6.8678 13.8418 15.2405 4.0681 5.4617 15.5329 16.3973 16.3973 15.5329 2.3079 1.4619 1.6921 -0.5933 1.9945 -2.0241 0.4525 1.9558 -1 1 -0.5275 -0.5 0.5 -0.5208 -0.5 0.5 -1.0347 -1.0308 1.0347 0.5208 -0.5342 -1.0241 -1 1 -1.0375 0.4658 -1.9945 0.5933 0.4591 -0.5408 0.9625 -2.2024 1.3364 -1.3364 2.2024 0.9558 0.9491 -1.6546 -1.5073 -1.5042 1.6546 0.8329 0.0925 -1.6575 0.7779 -2.4094 -0.0132 -0.8529 1.5825 -2.7688 1.2716 -1.2716 2.7688 1.4873 1.2571 0.411 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 6 6 7 7 9 9 10 11 11 12 16 18 18 20 21 22 23 24 25 26 26 29 30 20 31 21 32 9 12 10 13 10 14 16 14 17 13 17 22 23 24 25 27 28 29 30 27 28 31 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 713 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000001224000003C6080000000000000B1FE00001E00100000000C0CE19E0632CCB2C81440A803ADF2DC048288242732200898A1BE7CD80E66FAC4B5BB9739A8E6C611D8E9C7DFD9B39E48000040000000209000008000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4-[[[2,3-bis(2-furyl)quinoxaline-6-carbonyl]amino]methyl]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[[[2,3-bis(2-furanyl)-6-quinoxalinyl]-oxomethyl]amino]methyl]benzoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4-[[[2,3-bis(furan-2-yl)quinoxaline-6-carbonyl]amino]methyl]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4-[[[2,3-bis(furan-2-yl)quinoxaline-6-carbonyl]amino]methyl]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4-[[[2,3-bis(furan-2-yl)quinoxalin-6-yl]carbonylamino]methyl]benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[[2,3-bis(2-furyl)quinoxaline-6-carbonyl]amino]methyl]benzoic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H19N3O5/c1-32-26(31)17-8-6-16(7-9-17)15-27-25(30)18-10-11-19-20(14-18)29-24(22-5-3-13-34-22)23(28-19)21-4-2-12-33-21/h2-14H,15H2,1H3,(H,27,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OFRUEIJVTAQWCF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 453.13247072 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H19N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 453.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1=CC=C(C=C1)CNC(=O)C2=CC3=C(C=C2)N=C(C(=N3)C4=CC=CO4)C5=CC=CO5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1=CC=C(C=C1)CNC(=O)C2=CC3=C(C=C2)N=C(C(=N3)C4=CC=CO4)C5=CC=CO5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 453.13247072 34 0 0 0 0 0 0 0 1 -1