2032749 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 8 8 8 7 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 2 2 3 4 4 5 5 6 6 7 7 7 8 10 10 11 12 12 13 14 14 16 16 17 17 18 19 19 19 20 20 21 21 22 22 23 23 24 4 12 10 14 15 8 9 8 15 9 34 9 11 15 13 11 17 25 13 19 26 16 18 20 21 18 27 28 29 30 31 22 32 23 33 24 35 24 36 37 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 7 9 15 11 25 10 2 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 10.9766 5.6527 7.4323 10.0303 9.1643 9.1643 8.2983 10.0303 9.1643 6.5662 7.4323 11.5602 10.9766 4.9836 8.2983 3.989 6.4617 5.4836 12.5602 3.4013 3.5823 2.4067 2.5878 2 7.4323 11.1692 6.9225 5.2314 12.5602 13.1802 12.5602 3.6534 3.9467 9.7012 2.0423 2.3356 1.3834 -0.1497 -0.2517 1.655 0.155 1.655 -1.345 0.155 1.155 -0.345 0.155 -0.345 0.655 1.4597 0.4914 1.155 0.3869 1.1495 1.3574 0.655 1.1959 -0.5267 1.0914 -0.6312 0.1778 -0.965 2.049 1.5644 1.9238 0.035 0.655 1.275 1.7623 -1.0283 -1.655 1.593 -1.1976 0.113 8 8 8 8 8 8 8 8 8 8 8 2 2 10 14 16 16 17 20 21 22 23 10 14 17 18 20 21 18 22 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 658 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B300000000000000000000000000000012200000030400000000000004001C000001E00140000000C04819800330482500440A802A3723400820801A420002988013608D80C263A847D1A863920A4C01188A98788C8F08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6Z)-7-imino-2-methyl-6-[(5-phenyl-2-furyl)methylene]isoxazolo[2,3-a]pyrimidin-5-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6Z)-7-imino-2-methyl-6-[(5-phenyl-2-furanyl)methylidene]-5-isoxazolo[2,3-a]pyrimidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6<I>Z</I>)-7-imino-2-methyl-6-[(5-phenylfuran-2-yl)methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6Z)-7-imino-2-methyl-6-[(5-phenylfuran-2-yl)methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6Z)-7-azanylidene-2-methyl-6-[(5-phenylfuran-2-yl)methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6Z)-7-imino-2-methyl-6-[(5-phenyl-2-furyl)methylene]isoxazolo[2,3-a]pyrimidin-5-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H13N3O3/c1-11-9-16-20-18(22)14(17(19)21(16)24-11)10-13-7-8-15(23-13)12-5-3-2-4-6-12/h2-10,19H,1H3/b14-10-,19-17? InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 USRWAOOQISZBGA-TUALIXKCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.09569129 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H13N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=NC(=O)C(=CC3=CC=C(O3)C4=CC=CC=C4)C(=N)N2O1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=NC(=O)/C(=C\C3=CC=C(O3)C4=CC=CC=C4)/C(=N)N2O1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 78.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.09569129 24 0 0 0 1 1 0 0 1 -1