PC-Compounds ::= { { id { id cid 4898653 }, atoms { aid { 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 }, element { cl, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 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, 24, 24, 25 }, aid2 { 23, 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, 25, 36, 37 }, order { single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 8, ltop 10, lbottom 16, right 12, rtop 11, rbottom 26, parity any, type planar } }, coords { { type { twod, computed, units-unknown }, aid { 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 }, conformers { { x { { 41701, 10, -4 }, { 9301, 10, -3 }, { 47861, 10, -4 }, { 57567, 10, -4 }, { 83548, 10, -4 }, { 74888, 10, -4 }, { 74888, 10, -4 }, { 66227, 10, -4 }, { 83548, 10, -4 }, { 74888, 10, -4 }, { 48907, 10, -4 }, { 57567, 10, -4 }, { 98846, 10, -4 }, { 9301, 10, -3 }, { 3808, 10, -3 }, { 66227, 10, -4 }, { 34013, 10, -4 }, { 39771, 10, -4 }, { 3308, 10, -3 }, { 108846, 10, -4 }, { 3989, 10, -3 }, { 24067, 10, -4 }, { 35823, 10, -4 }, { 2, 10, 0 }, { 25878, 10, -4 }, { 57567, 10, -4 }, { 94936, 10, -4 }, { 38482, 10, -4 }, { 26914, 10, -4 }, { 108846, 10, -4 }, { 115046, 10, -4 }, { 108846, 10, -4 }, { 46056, 10, -4 }, { 20423, 10, -4 }, { 69518, 10, -4 }, { 13834, 10, -4 }, { 23356, 10, -4 } }, y { { 32288, 10, -4 }, { -17235, 10, -4 }, { -4243, 10, -4 }, { 812, 10, -4 }, { -14188, 10, -4 }, { 812, 10, -4 }, { -29188, 10, -4 }, { -14188, 10, -4 }, { -4188, 10, -4 }, { -19188, 10, -4 }, { -14188, 10, -4 }, { -19188, 10, -4 }, { -9188, 10, -4 }, { -114, 10, -3 }, { -2163, 10, -4 }, { -4188, 10, -4 }, { 6972, 10, -4 }, { -18255, 10, -4 }, { -10824, 10, -4 }, { -9188, 10, -4 }, { 15062, 10, -4 }, { 8017, 10, -4 }, { 24198, 10, -4 }, { 17153, 10, -4 }, { 25243, 10, -4 }, { -25388, 10, -4 }, { 4753, 10, -4 }, { -2432, 10, -3 }, { -11472, 10, -4 }, { -15388, 10, -4 }, { -9188, 10, -4 }, { -2988, 10, -4 }, { 14414, 10, -4 }, { 3001, 10, -4 }, { -32288, 10, -4 }, { 17801, 10, -4 }, { 30907, 10, -4 } }, style { annotation { aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 8, 11, 15, 17, 17, 18, 21, 22, 23, 24 }, aid2 { 11, 15, 12, 18, 19, 21, 22, 19, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 7, 10, 2 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371C07B30000400000000000000000000000001220000003040 0000000000004001C000001E02140000000C06819820330482500440A802A3723400820801A425 00298801360AD80C263A857F1A863920A4C01188A98788C8F08E00000020000000000000004000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-[[5-(3-chlorophenyl)-2-furyl]methylene]-7-imino-2-methyl -isoxazolo[2,3-a]pyrimidin-5-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-[[5-(3-chlorophenyl)-2-furanyl]methylidene]-7-imino-2-me thyl-5-isoxazolo[2,3-a]pyrimidinone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-7-imino-2-me thyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-7-imino-2-me thyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "7-azanylidene-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene ]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-[[5-(3-chlorophenyl)-2-furyl]methylene]-7-imino-2-methyl -isoxazolo[2,3-a]pyrimidin-5-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H12ClN3O3/c1-10-7-16-21-18(23)14(17(20)22(16)2 5-10)9-13-5-6-15(24-13)11-3-2-4-12(19)8-11/h2-9,20H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZOQMXKZAELZTFZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 34, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "353.0567189" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H12ClN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "353.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=NC(=O)C(=CC3=CC=C(O3)C4=CC(=CC=C4)Cl)C(=N)N2O1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=NC(=O)C(=CC3=CC=C(O3)C4=CC(=CC=C4)Cl)C(=N)N2O1" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 789, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "353.0567189" } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }