PC-Compounds ::= { { id { id cid 2261569 }, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, element { o, o, o, o, o, o, o, o, n, n, n, c, c, c, 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, h, h, h, h, h, h, h }, charge { { aid 7, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 17, 20, 20, 21, 21, 22, 22, 23, 24, 24, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 23, 30, 26, 29, 25, 31, 15, 18, 19, 11, 11, 14, 15, 18, 18, 19, 35, 17, 15, 16, 19, 16, 17, 20, 21, 22, 33, 24, 23, 34, 27, 36, 28, 37, 25, 25, 38, 27, 28, 39, 40, 32, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 15, lbottom 19, right 16, rtop 33, rbottom 13, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 31951, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 68862, 10, -4 }, { 77331, 10, -4 }, { 75062, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 65762, 10, -4 }, { 71962, 10, -4 }, { 78162, 10, -4 } }, y { { 45, 10, -1 }, { -45, 10, -1 }, { 55, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { 25, 10, -1 }, { 3, 10, 0 }, { 15, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { 25, 10, -1 }, { 1, 10, 0 }, { 25, 10, -1 }, { -15, 10, -1 }, { 0, 10, 0 }, { 15, 10, -1 }, { 3, 10, 0 }, { 0, 10, 0 }, { 15, 10, -1 }, { 3, 10, 0 }, { -2, 10, 0 }, { -2, 10, 0 }, { 4, 10, 0 }, { 4, 10, 0 }, { 45, 10, -1 }, { -35, 10, -1 }, { -3, 10, 0 }, { -3, 10, 0 }, { -5, 10, 0 }, { 4, 10, 0 }, { 6, 10, 0 }, { -6, 10, 0 }, { 119, 10, -2 }, { 269, 10, -2 }, { 131, 10, -2 }, { -169, 10, -2 }, { -169, 10, -2 }, { 431, 10, -2 }, { -331, 10, -2 }, { -331, 10, -2 }, { -51077, 10, -4 }, { -44174, 10, -4 }, { 34631, 10, -4 }, { 369, 10, -2 }, { 45369, 10, -4 }, { 65369, 10, -4 }, { 631, 10, -2 }, { 54631, 10, -4 }, { -6, 10, 0 }, { -662, 10, -2 }, { -6, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 14, 17, 20, 21, 22, 23, 24, 26, 26 }, aid2 { 17, 20, 21, 22, 24, 23, 27, 28, 25, 25, 27, 28 } } } } } }, 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 { 772, 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 8 }, { 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 6 }, { 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 '00000371E07B3C000000000000000000000000000000000000003C60 80000000000000014000001E00140000000C0CA1980233C683D044008902255253008208002122 0028880106ECCA8D262ACCF19B86382AEEC53BCAE9A7B0D0110E20400102000240004080020400 048000000000000000'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 "(5E)-5-[(4,5-dimethoxy-2-nitro-phenyl)methylene]-1-(4-etho xyphenyl)hexahydropyrimidine-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 "(5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(4-eth oxyphenyl)-1,3-diazinane-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 "(5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1 -(4-ethoxyphenyl)-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 "2021.10.14" }, value sval "(5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(4-eth oxyphenyl)-1,3-diazinane-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 "(5E)-5-[(4,5-dimethoxy-2-nitro-phenyl)methylidene]-1-(4-et hoxyphenyl)-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 "(5E)-5-(4,5-dimethoxy-2-nitro-benzylidene)-1-p-phenetyl-ba rbituric 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/C21H19N3O8/c1-4-32-14-7-5-13(6-8-14)23-20(26)15(1 9(25)22-21(23)27)9-12-10-17(30-2)18(31-3)11-16(12)24(28)29/h5-11H,4H2,1-3H3,(H ,22,25,27)/b15-9+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AOBLHCMYBCLMQH-OQLLNIDSSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 28, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "441.11721457" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H19N3O8" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "441.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=CC=C(C=C1)N2C(=O)C(=CC3=CC(=C(C=C3[N+](=O)[O-])OC)OC )C(=O)NC2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=CC=C(C=C1)N2C(=O)/C(=C/C3=CC(=C(C=C3[N+](=O)[O-])OC) OC)/C(=O)NC2=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 { 14, 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 "441.11721457" } }, count { heavy-atom 32, 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 } } }