PC-Compounds ::= { { id { id cid 3291246 }, 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 }, element { cl, cl, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 12, 12, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21 }, aid2 { 15, 16, 9, 11, 13, 9, 10, 11, 11, 13, 25, 9, 12, 13, 17, 22, 23, 14, 24, 15, 16, 18, 19, 21, 26, 20, 27, 20, 28, 29, 30, 31 }, order { single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 13, right 12, rtop 14, rbottom 24, 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 }, conformers { { x { { 49544, 10, -4 }, { 23008, 10, -4 }, { 42704, 10, -4 }, { 77345, 10, -4 }, { 60024, 10, -4 }, { 60024, 10, -4 }, { 68685, 10, -4 }, { 51364, 10, -4 }, { 51364, 10, -4 }, { 60024, 10, -4 }, { 68685, 10, -4 }, { 42704, 10, -4 }, { 60024, 10, -4 }, { 36276, 10, -4 }, { 39696, 10, -4 }, { 26428, 10, -4 }, { 68685, 10, -4 }, { 33268, 10, -4 }, { 2, 10, 0 }, { 2342, 10, -3 }, { 68685, 10, -4 }, { 53918, 10, -4 }, { 57904, 10, -4 }, { 38718, 10, -4 }, { 74054, 10, -4 }, { 74054, 10, -4 }, { 35389, 10, -4 }, { 13894, 10, -4 }, { 19435, 10, -4 }, { 63315, 10, -4 }, { 74054, 10, -4 } }, y { { 28935, 10, -4 }, { 6668, 10, -4 }, { -9859, 10, -4 }, { -9859, 10, -4 }, { 20141, 10, -4 }, { -9859, 10, -4 }, { 5141, 10, -4 }, { 5141, 10, -4 }, { -4859, 10, -4 }, { -19859, 10, -4 }, { -4859, 10, -4 }, { 10141, 10, -4 }, { 10141, 10, -4 }, { 17802, 10, -4 }, { 27198, 10, -4 }, { 16065, 10, -4 }, { -24859, 10, -4 }, { 34859, 10, -4 }, { 23726, 10, -4 }, { 33122, 10, -4 }, { -34859, 10, -4 }, { -18782, 10, -4 }, { -25685, 10, -4 }, { 5392, 10, -4 }, { 8241, 10, -4 }, { -21759, 10, -4 }, { 40685, 10, -4 }, { 22649, 10, -4 }, { 37872, 10, -4 }, { -37959, 10, -4 }, { -37959, 10, -4 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 14, 14, 15, 16, 18, 19 }, aid2 { 12, 15, 16, 18, 19, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 508, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 3 }, { 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 "2021.10.14" }, value binary '00000371C07330000600000000000000000000000000000000003C40 00000000000000010000001E02100000000C02C19824310083C000008802215210008200002005 000888010802C888202A8953108420002887228889870080000E00000000008100000000000001 020000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-allyl-5-[(2,6-dichlorophenyl)methylene]hexahydropyrimidi ne-2,4,6-trione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-[(2,6-dichlorophenyl)methylidene]-1-prop-2-enyl-1,3-diaz inane-2,4,6-trione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-[(2,6-dichlorophenyl)methylidene]-1-prop-2-enyl-1,3-diaz inane-2,4,6-trione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-[(2,6-dichlorophenyl)methylidene]-1-prop-2-enyl-1,3-diaz inane-2,4,6-trione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-[[2,6-bis(chloranyl)phenyl]methylidene]-1-prop-2-enyl-1, 3-diazinane-2,4,6-trione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-allyl-5-(2,6-dichlorobenzylidene)barbituric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H10Cl2N2O3/c1-2-6-18-13(20)9(12(19)17-14(18)21 )7-8-10(15)4-3-5-11(8)16/h2-5,7H,1,6H2,(H,17,19,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ONJPPRIDYWFXMV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "324.0068476" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H10Cl2N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "325.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C=CCN1C(=O)C(=CC2=C(C=CC=C2Cl)Cl)C(=O)NC1=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C=CCN1C(=O)C(=CC2=C(C=CC=C2Cl)Cl)C(=O)NC1=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 665, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "324.0068476" } }, count { heavy-atom 21, 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 } } }