52097261 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 17 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 2 2 3 3 4 5 5 6 6 7 7 8 8 8 9 11 11 12 13 13 14 15 15 17 17 18 18 19 20 20 20 21 21 22 22 23 23 24 24 25 5 13 11 15 16 9 10 9 16 10 35 10 12 16 14 12 18 26 14 20 27 17 19 21 22 19 28 29 30 31 32 23 33 24 34 25 36 25 37 1 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 8 10 16 12 11 26 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 5.6602 6.3533 3.618 2.809 5.4071 4.5411 4.5411 3.675 5.4071 4.5411 2.809 2.809 6.9369 6.3533 3.309 3.675 3.8968 2 2.309 7.9369 3.4901 4.8913 4.0778 5.4791 5.0724 2.2721 6.5459 1.4103 1.9446 7.9369 8.5569 7.9369 2.8735 5.1435 5.078 3.8257 6.0957 -3.8874 2.0827 0.2997 3.8874 2.3874 3.8874 0.8875 2.3874 3.3874 1.8874 0.8875 1.8874 2.8874 3.6922 -0.6514 3.3874 -1.4604 0.2997 -0.6514 2.8874 -2.3739 -1.3559 -3.183 -2.1649 -3.0784 2.1974 4.2815 0.4913 -1.153 2.2675 2.8874 3.5074 -2.4388 -0.7895 0.5775 -3.7494 -2.1001 8 8 8 8 8 8 8 8 8 8 8 3 3 11 15 17 17 18 21 22 23 24 11 15 18 19 21 22 19 23 24 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 692 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B300004000000000000000000000000012200000030400000000000004001C000001E02140000000C06819820330482500440A802A3723400820801A42500298801360AD80C263A857F1A863920A4C01188A98788C8F08E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6E)-6-[[5-(4-chlorophenyl)-2-furyl]methylene]-7-imino-2-methyl-isoxazolo[2,3-a]pyrimidin-5-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6E)-6-[[5-(4-chlorophenyl)-2-furanyl]methylidene]-7-imino-2-methyl-5-isoxazolo[2,3-a]pyrimidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6<I>E</I>)-6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6E)-6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6E)-7-azanylidene-6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6E)-6-[[5-(4-chlorophenyl)-2-furyl]methylene]-7-imino-2-methyl-isoxazolo[2,3-a]pyrimidin-5-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H12ClN3O3/c1-10-8-16-21-18(23)14(17(20)22(16)25-10)9-13-6-7-15(24-13)11-2-4-12(19)5-3-11/h2-9,20H,1H3/b14-9+,20-17? InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YLLIPGGBIYYOMX-WJNHLLBISA-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 2021.05.07 353.0567189 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H12ClN3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=NC(=O)C(=CC3=CC=C(O3)C4=CC=C(C=C4)Cl)C(=N)N2O1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=NC(=O)/C(=C/C3=CC=C(O3)C4=CC=C(C=C4)Cl)/C(=N)N2O1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.0567189 25 0 0 0 1 1 0 0 1 -1