PC-Compounds ::= { { id { id cid 68049658 }, 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 }, element { o, o, o, n, n, c, c, c, c, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 8, 10, 11, 6, 8, 10, 7, 8, 11, 12, 31, 32, 13, 33, 34, 10, 11, 14, 15, 17, 16, 18, 19, 35, 20, 36, 21, 37, 22, 38, 23, 39, 26, 27, 24, 40, 25, 41, 24, 42, 25, 43, 46, 47, 28, 44, 29, 45, 30, 48, 30, 49, 50 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 63301, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 23291, 10, -4 }, { 2866, 10, -3 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 49272, 10, -4 }, { 14631, 10, -4 }, { 77331, 10, -4 }, { 2866, 10, -3 }, { 49272, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 63301, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 } }, y { { -1, 10, 0 }, { -1, 10, 0 }, { 2, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { -2, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { -25, 10, -1 }, { 2, 10, 0 }, { 1, 10, 0 }, { -2, 10, 0 }, { 25, 10, -1 }, { -35, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { -25, 10, -1 }, { 35, 10, -1 }, { -4, 10, 0 }, { 35, 10, -1 }, { -35, 10, -1 }, { 4, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { -25826, 10, -4 }, { -18923, 10, -4 }, { 4174, 10, -4 }, { 11077, 10, -4 }, { 69, 10, -2 }, { -138, 10, -2 }, { 219, 10, -2 }, { -381, 10, -2 }, { 219, 10, -2 }, { -219, 10, -2 }, { 381, 10, -2 }, { -462, 10, -2 }, { 381, 10, -2 }, { 219, 10, -2 }, { 219, 10, -2 }, { -381, 10, -2 }, { 462, 10, -2 }, { 381, 10, -2 }, { 381, 10, -2 }, { 462, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 13, 15, 16, 17, 18, 19, 19, 20, 21, 22, 23, 26, 27, 28, 29 }, aid2 { 15, 17, 16, 18, 20, 21, 22, 23, 26, 27, 24, 25, 24, 25, 28, 29, 30, 30 } } } } } }, 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 { 624, 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 5 }, { 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 '00000371E07B30000000000000000000000000000000000000003C60 C1000000000000015000001E00000000000C00C198043100830000008802215210008200002000 000888010804C888202A88D1118420086887228889871080000E00000000000000000000000000 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 "1,3-dibenzyl-5-benzylidene-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 "1,3-bis(phenylmethyl)-5-(phenylmethylene)-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 "1,3-dibenzyl-5-benzylidene-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 "1,3-dibenzyl-5-benzylidene-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 "1,3-bis(phenylmethyl)-5-(phenylmethylidene)-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-benzal-1,3-dibenzyl-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/C25H20N2O3/c28-23-22(16-19-10-4-1-5-11-19)24(29)2 7(18-21-14-8-3-9-15-21)25(30)26(23)17-20-12-6-2-7-13-20/h1-16H,17-18H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "TTYYEWQZVMRWHO-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 { 43, 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 "396.14739250" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H20N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "396.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)CN2C(=O)C(=CC3=CC=CC=C3)C(=O)N(C2=O)CC4=CC=CC =C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)CN2C(=O)C(=CC3=CC=CC=C3)C(=O)N(C2=O)CC4=CC=CC =C4" }, { 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 "396.14739250" } }, count { heavy-atom 30, 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 } } }