PC-Compounds ::= { { id { id cid 2193734 }, 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 }, element { br, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, 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, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19 }, aid2 { 17, 8, 9, 10, 8, 10, 13, 9, 10, 14, 8, 9, 11, 12, 20, 15, 16, 21, 22, 23, 24, 25, 26, 17, 27, 18, 28, 19, 19, 29, 30 }, order { single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, 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 }, conformers { { x { { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 23291, 10, -4 }, { 66401, 10, -4 }, { 68671, 10, -4 }, { 60201, 10, -4 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 } }, y { { 3, 10, 0 }, { 1, 10, 0 }, { -2, 10, 0 }, { -2, 10, 0 }, { -5, 10, -1 }, { -2, 10, 0 }, { -5, 10, -1 }, { -0, 10, 0 }, { -15, 10, -1 }, { -15, 10, -1 }, { -0, 10, 0 }, { 1, 10, 0 }, { 0, 10, 0 }, { -3, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 3, 10, 0 }, { -31, 10, -2 }, { -5369, 10, -4 }, { 31, 10, -2 }, { 5369, 10, -4 }, { -3, 10, 0 }, { -362, 10, -2 }, { -3, 10, 0 }, { 119, 10, -2 }, { 119, 10, -2 }, { 281, 10, -2 }, { 362, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 15, 16, 17, 18 }, aid2 { 15, 16, 17, 18, 19, 19 } } } } } }, 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 { 435, 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 0 }, { 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 1 }, { 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 '00000371C07330000010000000000000000000000000000000003C40 00000000000000010000001E0040000001AC008198043300830000008802215210008200002000 040888010800E888202A885110842000288722088B970080000E00000010000000000000002000 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 "5-[(3-bromophenyl)methylene]-1,3-dimethyl-hexahydropyrimid ine-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-[(3-bromophenyl)methylidene]-1,3-dimethyl-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 "5-[(3-bromophenyl)methylidene]-1,3-dimethyl-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 "5-[(3-bromophenyl)methylidene]-1,3-dimethyl-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 "5-[(3-bromophenyl)methylidene]-1,3-dimethyl-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 "5-(3-bromobenzylidene)-1,3-dimethyl-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/C13H11BrN2O3/c1-15-11(17)10(12(18)16(2)13(15)19)7 -8-4-3-5-9(14)6-8/h3-7H,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ALVSPPJYUPLTRC-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 { 2, 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 "321.99530" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C13H11BrN2O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "323.14" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C(=O)C(=CC2=CC(=CC=C2)Br)C(=O)N(C1=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C(=O)C(=CC2=CC(=CC=C2)Br)C(=O)N(C1=O)C" }, { 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 { 577, 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 "321.99530" } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }