PC-Compounds ::= { { id { id cid 6074229 }, 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 }, element { br, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 11, 11, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 14, 8, 10, 12, 8, 12, 13, 10, 12, 20, 8, 9, 10, 11, 19, 14, 15, 21, 22, 23, 16, 17, 24, 18, 25, 18, 26, 27 }, order { single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 7, ltop 8, lbottom 10, right 9, rtop 11, rbottom 19, 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 }, conformers { { x { { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 77331, 10, -4 }, { 57101, 10, -4 }, { 63301, 10, -4 }, { 69501, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 } }, y { { 2, 10, 0 }, { -1, 10, 0 }, { 2, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { -2, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { 162, 10, -2 }, { 81, 10, -2 }, { -2, 10, 0 }, { -262, 10, -2 }, { -2, 10, 0 }, { -81, 10, -2 }, { 81, 10, -2 }, { -162, 10, -2 }, { -81, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 14, 15, 16, 17 }, aid2 { 14, 15, 16, 17, 18, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 433, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C07330000010000000000000000000000000000000003C40 00000000000000010000001E0050000001AC00819804330083C000008802215210008200002000 040888010800E888202A885110842000288722088B970080000E00000000000080000000000000 010000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5Z)-5-[(2-bromophenyl)methylene]-1-methyl-hexahydropyrimi dine-2,4,6-trione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5Z)-5-[(2-bromophenyl)methylidene]-1-methyl-1,3-diazinane -2,4,6-trione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5Z)-5-[(2-bromophenyl)methylidene]-1-methyl-1,3-di azinane-2,4,6-trione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5Z)-5-[(2-bromophenyl)methylidene]-1-methyl-1,3-diazinane -2,4,6-trione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5Z)-5-[(2-bromophenyl)methylidene]-1-methyl-1,3-diazinane -2,4,6-trione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5Z)-5-(2-bromobenzylidene)-1-methyl-barbituric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C12H9BrN2O3/c1-15-11(17)8(10(16)14-12(15)18)6-7-4 -2-3-5-9(7)13/h2-6H,1H3,(H,14,16,18)/b8-6-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LGUPECCZMHOAAK-VURMDHGXSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 18, 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 "307.97965" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C12H9BrN2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "309.11" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN1C(=O)C(=CC2=CC=CC=C2Br)C(=O)NC1=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN1C(=O)/C(=C\C2=CC=CC=C2Br)/C(=O)NC1=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 665, 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 "307.97965" } }, count { heavy-atom 18, 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 } } }