PC-Compounds ::= { { id { id cid 1924840 }, 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 }, element { o, o, o, o, o, n, 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, h }, charge { { aid 4, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 11, 11, 11, 12, 12, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22 }, aid2 { 10, 13, 15, 8, 8, 10, 11, 13, 13, 15, 26, 19, 10, 12, 15, 18, 23, 24, 14, 25, 16, 17, 20, 27, 21, 28, 22, 29, 20, 21, 30, 31, 32, 33 }, order { double, double, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 9, ltop 10, lbottom 15, right 12, rtop 25, rbottom 14, 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 }, conformers { { x { { 2866, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 23291, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 49272, 10, -4 }, { 6001, 10, -3 } }, y { { -2, 10, 0 }, { -2, 10, 0 }, { 1, 10, 0 }, { 45, 10, -1 }, { 45, 10, -1 }, { -2, 10, 0 }, { -5, 10, -1 }, { 4, 10, 0 }, { -5, 10, -1 }, { -15, 10, -1 }, { -3, 10, 0 }, { -0, 10, 0 }, { -15, 10, -1 }, { 1, 10, 0 }, { 0, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { -35, 10, -1 }, { 3, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { -45, 10, -1 }, { -28923, 10, -4 }, { -35826, 10, -4 }, { -31, 10, -2 }, { -19, 10, -2 }, { 119, 10, -2 }, { 119, 10, -2 }, { -319, 10, -2 }, { 281, 10, -2 }, { 281, 10, -2 }, { -481, 10, -2 }, { -481, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 16, 17, 19, 19 }, aid2 { 16, 17, 20, 21, 20, 21 } } } } } }, 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 { 555, 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 "2021.05.07" }, value ival 5 }, { 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 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 "2021.05.07" }, value binary '00000371C07338000000000000000000000000000000000000003C40 00000000000000010000001E00140000000C08C1980431C083D040008902255253008200002002 002888010864CA88202A88D19184200068872288C9871080000E08000000000000001000000000 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 "(5E)-1-allyl-5-[(4-nitrophenyl)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 "2021.05.07" }, value sval "(5E)-5-[(4-nitrophenyl)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 "2021.05.07" }, value sval "(5E)-5-[(4-nitrophenyl)methylidene]-1-prop-2-enyl-1 ,3-diazinane-2,4,6-trione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(5E)-5-[(4-nitrophenyl)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 "2021.05.07" }, value sval "(5E)-5-[(4-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diaz inane-2,4,6-trione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(5E)-1-allyl-5-(4-nitrobenzylidene)barbituric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H11N3O5/c1-2-7-16-13(19)11(12(18)15-14(16)20)8 -9-3-5-10(6-4-9)17(21)22/h2-6,8H,1,7H2,(H,15,18,20)/b11-8+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FLHSHMFMLZHDRX-DHZHZOJOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 16, 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 "301.06987046" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H11N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "301.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C=CCN1C(=O)C(=CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)NC1=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C=CCN1C(=O)/C(=C/C2=CC=C(C=C2)[N+](=O)[O-])/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 "2021.05.07" }, value fval { 112, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "301.06987046" } }, count { heavy-atom 22, 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 } } }