PC-Compounds ::= { { id { id cid 1965990 }, 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 same, 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 { { 36711, 10, -4 }, { 63533, 10, -4 }, { 3618, 10, -3 }, { 2809, 10, -3 }, { 54071, 10, -4 }, { 45411, 10, -4 }, { 45411, 10, -4 }, { 3675, 10, -3 }, { 54071, 10, -4 }, { 45411, 10, -4 }, { 2809, 10, -3 }, { 2809, 10, -3 }, { 69369, 10, -4 }, { 63533, 10, -4 }, { 3309, 10, -3 }, { 3675, 10, -3 }, { 38968, 10, -4 }, { 2, 10, 0 }, { 2309, 10, -3 }, { 79369, 10, -4 }, { 34901, 10, -4 }, { 48913, 10, -4 }, { 40778, 10, -4 }, { 54791, 10, -4 }, { 50724, 10, -4 }, { 22721, 10, -4 }, { 65459, 10, -4 }, { 14103, 10, -4 }, { 19446, 10, -4 }, { 79369, 10, -4 }, { 85569, 10, -4 }, { 79369, 10, -4 }, { 28735, 10, -4 }, { 51435, 10, -4 }, { 5078, 10, -3 }, { 60957, 10, -4 }, { 54368, 10, -4 } }, y { { -3992, 10, -3 }, { 21872, 10, -4 }, { 4042, 10, -4 }, { 3992, 10, -3 }, { 2492, 10, -3 }, { 3992, 10, -3 }, { 992, 10, -3 }, { 2492, 10, -3 }, { 3492, 10, -3 }, { 1992, 10, -3 }, { 992, 10, -3 }, { 1992, 10, -3 }, { 2992, 10, -3 }, { 37967, 10, -4 }, { -5469, 10, -4 }, { 3492, 10, -3 }, { -13559, 10, -4 }, { 4042, 10, -4 }, { -5469, 10, -4 }, { 2992, 10, -3 }, { -22694, 10, -4 }, { -12514, 10, -4 }, { -30784, 10, -4 }, { -20604, 10, -4 }, { -29739, 10, -4 }, { 2302, 10, -3 }, { 4386, 10, -3 }, { 5958, 10, -4 }, { -10485, 10, -4 }, { 2372, 10, -3 }, { 2992, 10, -3 }, { 3612, 10, -3 }, { -23342, 10, -4 }, { -6849, 10, -4 }, { 682, 10, -3 }, { -19956, 10, -4 }, { -34755, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 11, 15, 17, 17, 18, 21, 22, 23, 24 }, aid2 { 11, 15, 18, 19, 21, 22, 19, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 "(6E)-6-[[5-(3-chlorophenyl)-2-furyl]methylene]-7-imino-2-m ethyl-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 "(6E)-6-[[5-(3-chlorophenyl)-2-furanyl]methylidene]-7-imino -2-methyl-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 "(6E)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]- 7-imino-2-methyl-[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 "(6E)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-7-imino -2-methyl-[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 "(6E)-7-azanylidene-6-[[5-(3-chlorophenyl)furan-2-yl]methyl idene]-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 "(6E)-6-[[5-(3-chlorophenyl)-2-furyl]methylene]-7-imino-2-m ethyl-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/b14-9+,20-17?" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZOQMXKZAELZTFZ-WJNHLLBISA-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(=C/C3=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 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }