54683810 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 8 8 8 8 7 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 2 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 14 14 16 16 17 17 18 20 20 20 21 22 22 23 23 24 15 35 13 19 21 24 7 8 13 19 20 34 11 12 9 25 26 10 27 28 11 29 30 16 15 17 14 15 19 18 31 18 32 33 21 36 37 22 23 38 24 39 40 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 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 3.5827 7.0468 6.1808 3.4782 6.1808 4.4487 5.3147 7.0402 7.0536 6.2079 5.3308 4.4487 6.1808 5.3147 4.4487 4.4328 3.5387 3.5307 5.3147 4.4487 3.5827 2.6691 2 2.5 7.6518 7.2492 7.2783 7.6622 5.8258 6.6205 4.4351 3.0054 2.9925 3.9118 3.0457 5.0593 4.6608 2.5402 1.3834 2.2478 -0.3166 -0.3166 1.1834 3.6779 -1.8166 1.1834 -2.3166 -2.3114 -3.303 -3.8208 -3.3581 -1.8166 -0.8166 -0.3166 -0.8166 -3.8858 -2.3234 -3.365 0.6834 2.1834 2.6834 2.2767 3.0198 3.8858 -2.4132 -1.7276 -3.8808 -3.1846 -4.3091 -4.2836 -4.5058 -2.0072 -3.673 0.8734 -0.6266 2.0758 2.766 1.6702 2.955 4.4522 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 7 7 11 12 12 13 14 16 17 21 22 23 21 24 7 13 11 12 16 15 17 14 15 18 18 22 23 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 573 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000001200000003C4080000000000000B1C000001E00100800000C0CE1980630C483C006408802AD52D0008208002520000888818E4CC80E263ACCF5BB877928E6C611D8F98798D1E20E00000200000200000000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-furylmethyl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-furanylmethyl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(furan-2-ylmethyl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.0<SUP>5,13</SUP>]trideca-3,5,7,9(13)-tetraene-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(furan-2-ylmethyl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(furan-2-ylmethyl)-4-oxidanyl-2-oxidanylidene-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-furfuryl)-4-hydroxy-2-keto-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H16N2O4/c21-16-13-7-1-4-11-5-2-8-20(15(11)13)18(23)14(16)17(22)19-10-12-6-3-9-24-12/h1,3-4,6-7,9,21H,2,5,8,10H2,(H,19,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XDCAKOZUCQKAIB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.11100700 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H16N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC2=C3C(=CC=C2)C(=C(C(=O)N3C1)C(=O)NCC4=CC=CO4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC2=C3C(=CC=C2)C(=C(C(=O)N3C1)C(=O)NCC4=CC=CO4)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 82.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.11100700 24 0 0 0 0 0 0 0 1 -1