5345736 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 8 8 8 8 8 8 7 7 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 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 15 15 18 18 19 20 20 21 21 22 22 23 23 24 24 24 25 26 27 27 28 28 29 11 12 10 16 17 30 44 30 10 13 16 16 17 34 10 14 17 14 18 15 19 20 21 31 22 23 19 32 33 27 35 28 36 25 37 26 38 25 26 30 39 40 29 41 29 42 43 1 1 2 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 9 10 17 14 11 31 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 7.6706 9.4501 12.9142 11.1822 2.6166 2.4356 11.1822 12.0482 10.3162 10.3162 8.5841 7.0014 11.1822 9.4501 6.0069 12.0482 11.1822 8.4796 7.5014 10.3162 12.0482 5.4191 5.6002 4.0179 4.4246 4.6056 10.3162 12.0482 11.1822 3.0233 9.4501 8.9403 7.2492 12.5851 9.7792 12.5851 5.6713 5.9646 4.0602 4.3535 9.7792 12.5851 11.1822 2 1.9067 -0 0 3 2.4952 0.7727 0 1.5 1.5 0.5 1.5 1.1636 -1 2 1.2681 0.5 2 0.5055 0.2976 -1.5 -1.5 0.4591 2.1817 1.4772 0.5636 2.2862 -2.5 -2.5 -3 1.5817 2.62 0.0906 -0.2688 1.81 -1.19 -1.19 -0.1073 2.6833 0.062 2.8526 -2.81 -2.81 -3.62 2.5601 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 11 12 13 13 15 15 18 20 21 22 23 24 24 27 28 11 12 18 19 20 21 22 23 19 27 28 25 26 25 26 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 749 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B38000000000000000000000000000001200000003C608000000000000001D000001E00100800000C0C81980031CC83C006408802A5D25800820800252200088801066CC88C263ACCF59B867928ECC533C8F9A798C8F08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[5-[(Z)-(2,4,6-trioxo-1-phenyl-hexahydropyrimidin-5-ylidene)methyl]-2-furyl]benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[5-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]-2-furanyl]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[5-[(<I>Z</I>)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[5-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[5-[(Z)-[2,4,6-tris(oxidanylidene)-1-phenyl-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[5-[(Z)-(2,4,6-triketo-1-phenyl-hexahydropyrimidin-5-ylidene)methyl]-2-furyl]benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H14N2O6/c25-19-17(20(26)24(22(29)23-19)15-4-2-1-3-5-15)12-16-10-11-18(30-16)13-6-8-14(9-7-13)21(27)28/h1-12H,(H,27,28)(H,23,25,29)/b17-12- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YPWOJXFVKQGGKM-ATVHPVEESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 402.08518617 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H14N2O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 402.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(O3)C4=CC=C(C=C4)C(=O)O)C(=O)NC2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)N2C(=O)/C(=C\C3=CC=C(O3)C4=CC=C(C=C4)C(=O)O)/C(=O)NC2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 117 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 402.08518617 30 0 0 0 1 1 0 0 1 -1