PC-Compounds ::= { { id { id cid 7313126 }, 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 }, element { br, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 12, 12, 13, 13, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25 }, aid2 { 26, 10, 14, 15, 10, 12, 14, 13, 22, 23, 14, 15, 32, 10, 11, 15, 11, 16, 17, 27, 20, 21, 18, 19, 18, 28, 19, 29, 30, 31, 24, 33, 25, 34, 35, 36, 37, 38, 39, 40, 26, 41, 26, 42 }, order { single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 8, ltop 10, lbottom 15, right 11, rtop 9, rbottom 27, 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, 38, 39, 40, 41, 42 }, conformers { { x { { 80622, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 94651, 10, -4 }, { 94651, 10, -4 }, { 66592, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 94651, 10, -4 }, { 66592, 10, -4 } }, y { { -35, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { 35, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { 2, 10, 0 }, { 2, 10, 0 }, { 1, 10, 0 }, { 25, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { -2, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { 312, 10, -2 }, { 312, 10, -2 }, { 69, 10, -2 }, { 231, 10, -2 }, { -12, 10, -2 }, { 231, 10, -2 }, { -69, 10, -2 }, { -69, 10, -2 }, { 15369, 10, -4 }, { 131, 10, -2 }, { 4631, 10, -4 }, { -5, 10, -1 }, { -112, 10, -2 }, { -5, 10, -1 }, { -231, 10, -2 }, { -231, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 12, 12, 13, 13, 16, 17, 20, 21, 24, 25 }, aid2 { 16, 17, 20, 21, 18, 19, 18, 19, 24, 25, 26, 26 } } } } } }, 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 { 603, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 '00000371E07B30000010000000000000000000000000000000003C60 80000000000000014000001E0050000001AC0881980433C083C000008802255250008200002102 040888010864E888202AC8D191842008688522C8CBB71080000E08002000000000001000400000 000000000000000000'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 "(5Z)-1-(4-bromophenyl)-5-[[4-(dimethylamino)phenyl]methyle ne]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 "(5Z)-1-(4-bromophenyl)-5-[[4-(dimethylamino)phenyl]methyli dene]-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 "(5Z)-1-(4-bromophenyl)-5-[[4-(dimethylamino)phenyl] methylidene]-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 "(5Z)-1-(4-bromophenyl)-5-[[4-(dimethylamino)phenyl]methyli dene]-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 "(5Z)-1-(4-bromophenyl)-5-[[4-(dimethylamino)phenyl]methyli dene]-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 "(5Z)-1-(4-bromophenyl)-5-[4-(dimethylamino)benzylidene]bar bituric 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/C19H16BrN3O3/c1-22(2)14-7-3-12(4-8-14)11-16-17(24 )21-19(26)23(18(16)25)15-9-5-13(20)6-10-15/h3-11H,1-2H3,(H,21,24,26)/b16-11-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YWCUROCPEZRHNC-WJDWOHSUSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 35, 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 "413.03750" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H16BrN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "414.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(C)C1=CC=C(C=C1)C=C2C(=O)NC(=O)N(C2=O)C3=CC=C(C=C3)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(C)C1=CC=C(C=C1)/C=C\2/C(=O)NC(=O)N(C2=O)C3=CC=C(C=C3)Br" }, { 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 { 697, 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 "413.03750" } }, count { heavy-atom 26, 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 } } }