PC-Compounds ::= { { id { id cid 46254200 }, 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, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 21, 5, 13, 11, 15, 16, 9, 10, 9, 16, 10, 34, 10, 12, 16, 14, 12, 18, 26, 14, 20, 27, 17, 19, 21, 22, 19, 28, 29, 30, 31, 32, 23, 24, 33, 25, 35, 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, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 8, ltop 10, lbottom 16, right 12, rtop 26, rbottom 11, parity opposite, 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 { { 3808, 10, -3 }, { 109766, 10, -4 }, { 56527, 10, -4 }, { 74323, 10, -4 }, { 100303, 10, -4 }, { 91643, 10, -4 }, { 91643, 10, -4 }, { 82983, 10, -4 }, { 100303, 10, -4 }, { 91643, 10, -4 }, { 65662, 10, -4 }, { 74323, 10, -4 }, { 115602, 10, -4 }, { 109766, 10, -4 }, { 49836, 10, -4 }, { 82983, 10, -4 }, { 3989, 10, -3 }, { 64617, 10, -4 }, { 54836, 10, -4 }, { 125602, 10, -4 }, { 34013, 10, -4 }, { 35823, 10, -4 }, { 24067, 10, -4 }, { 25878, 10, -4 }, { 2, 10, 0 }, { 74323, 10, -4 }, { 111692, 10, -4 }, { 69225, 10, -4 }, { 52314, 10, -4 }, { 125602, 10, -4 }, { 131802, 10, -4 }, { 125602, 10, -4 }, { 39467, 10, -4 }, { 97012, 10, -4 }, { 20423, 10, -4 }, { 23356, 10, -4 }, { 13834, 10, -4 } }, y { { 18822, 10, -4 }, { -377, 10, -3 }, { -479, 10, -3 }, { 14278, 10, -4 }, { -722, 10, -4 }, { 14278, 10, -4 }, { -15722, 10, -4 }, { -722, 10, -4 }, { 9278, 10, -4 }, { -5722, 10, -4 }, { -722, 10, -4 }, { -5722, 10, -4 }, { 4278, 10, -4 }, { 12325, 10, -4 }, { 2642, 10, -4 }, { 9278, 10, -4 }, { 1597, 10, -4 }, { 9223, 10, -4 }, { 11302, 10, -4 }, { 4278, 10, -4 }, { 9687, 10, -4 }, { -7539, 10, -4 }, { 8641, 10, -4 }, { -8584, 10, -4 }, { -494, 10, -4 }, { -11922, 10, -4 }, { 18218, 10, -4 }, { 13372, 10, -4 }, { 16966, 10, -4 }, { -1922, 10, -4 }, { 4278, 10, -4 }, { 10478, 10, -4 }, { -12555, 10, -4 }, { -18822, 10, -4 }, { 13657, 10, -4 }, { -14248, 10, -4 }, { -1142, 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 "2010.07.16" }, 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 00298801360AD80C263A857F1A863920A4C01188AD8788C8F08E00000000000100000000000000 020000000000000000'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 "(6Z)-6-[[5-(2-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 "(6Z)-6-[[5-(2-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 "(6Z)-6-[[5-(2-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 "(6Z)-6-[[5-(2-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 "(6Z)-7-azanylidene-6-[[5-(2-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 "(6Z)-6-[[5-(2-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/c1-10-8-16-21-18(23)13(17(20)22(16)2 5-10)9-11-6-7-15(24-11)12-4-2-3-5-14(12)19/h2-9,20H,1H3/b13-9-,20-17?" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JGGKTQSSXWCMOE-LWIFSIRZSA-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=C4Cl)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=C4Cl)/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 } } }