PC-Compounds ::= { { id { id cid 67259444 }, 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, 52, 53, 54, 55, 56 }, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30 }, aid2 { 9, 10, 11, 9, 11, 12, 10, 11, 13, 7, 8, 9, 10, 14, 31, 32, 15, 33, 34, 16, 35, 36, 17, 37, 38, 18, 39, 19, 40, 20, 22, 21, 23, 24, 41, 42, 43, 25, 44, 26, 45, 27, 46, 28, 47, 48, 49, 50, 29, 51, 30, 52, 29, 53, 30, 54, 55, 56 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 7, lbottom 39, right 18, rtop 24, rbottom 41, parity any, 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, 52, 53, 54, 55, 56 }, conformers { { x { { 45981, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 68301, 10, -4 }, { 58301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 48301, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 68301, 10, -4 }, { 43301, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 73051, 10, -4 }, { 73051, 10, -4 }, { 64127, 10, -4 }, { 57225, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 57101, 10, -4 }, { 45201, 10, -4 }, { 74501, 10, -4 }, { 46401, 10, -4 }, { 37101, 10, -4 }, { 4269, 10, -3 }, { 66592, 10, -4 }, { 2866, 10, -3 }, { 94651, 10, -4 }, { 68671, 10, -4 }, { 60201, 10, -4 }, { 57932, 10, -4 }, { 2866, 10, -3 }, { 66592, 10, -4 }, { 14631, 10, -4 }, { 94651, 10, -4 }, { 14631, 10, -4 }, { 80622, 10, -4 } }, y { { 7679, 10, -4 }, { 7679, 10, -4 }, { -2232, 10, -3 }, { -7321, 10, -4 }, { -7321, 10, -4 }, { 7679, 10, -4 }, { 1634, 10, -3 }, { 1634, 10, -3 }, { 2679, 10, -4 }, { 2679, 10, -4 }, { -1232, 10, -3 }, { -1232, 10, -3 }, { -1232, 10, -3 }, { 25, 10, -1 }, { 1634, 10, -3 }, { -7321, 10, -4 }, { -2232, 10, -3 }, { 3366, 10, -3 }, { 25, 10, -1 }, { 2679, 10, -4 }, { -2732, 10, -3 }, { -1232, 10, -3 }, { -2732, 10, -3 }, { 4232, 10, -3 }, { 7679, 10, -4 }, { -3732, 10, -3 }, { -7321, 10, -4 }, { -3732, 10, -3 }, { 2679, 10, -4 }, { -4232, 10, -3 }, { 12354, 10, -4 }, { 20325, 10, -4 }, { 1846, 10, -3 }, { 22446, 10, -4 }, { -1707, 10, -3 }, { -1707, 10, -3 }, { -13397, 10, -4 }, { -6494, 10, -4 }, { 25, 10, -1 }, { 1097, 10, -3 }, { 3366, 10, -3 }, { 30369, 10, -4 }, { 25, 10, -1 }, { 5779, 10, -4 }, { -2422, 10, -3 }, { -1852, 10, -3 }, { -2422, 10, -3 }, { 4542, 10, -3 }, { 4769, 10, -3 }, { 3922, 10, -3 }, { 1388, 10, -3 }, { -4042, 10, -3 }, { -1042, 10, -3 }, { -4042, 10, -3 }, { 5779, 10, -4 }, { -4852, 10, -3 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 16, 16, 17, 17, 20, 21, 22, 23, 25, 26, 27, 28 }, aid2 { 18, 20, 22, 21, 23, 25, 26, 27, 28, 29, 30, 29, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 63, 10, 1 } }, { 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 0 }, { 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 8 }, { 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 '00000371E07B30000000000000000000000000000000000000003C60 80000000000000014000001E00000000000E00C198043300830000008802215210008200002000 0008880108048888203A88D1118420086887228888071080000F00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-allyl-1,3-dibenzyl-5-but-2-enyl-hexahydropyrimidine-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 "5-but-2-enyl-1,3-bis(phenylmethyl)-5-prop-2-enyl-1,3-diazi nane-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 "1,3-dibenzyl-5-but-2-enyl-5-prop-2-enyl-1,3-diazinane-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 "1,3-dibenzyl-5-but-2-enyl-5-prop-2-enyl-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 "5-but-2-enyl-1,3-bis(phenylmethyl)-5-prop-2-enyl-1,3-diazi nane-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 "5-allyl-1,3-dibenzyl-5-but-2-enyl-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/C25H26N2O3/c1-3-5-17-25(16-4-2)22(28)26(18-20-12- 8-6-9-13-20)24(30)27(23(25)29)19-21-14-10-7-11-15-21/h3-15H,2,16-19H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZWZKDQGBKZNFJY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 45, 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 "402.19434270" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H26N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "402.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC=CCC1(C(=O)N(C(=O)N(C1=O)CC2=CC=CC=C2)CC3=CC=CC=C3)CC=C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC=CCC1(C(=O)N(C(=O)N(C1=O)CC2=CC=CC=C2)CC3=CC=CC=C3)CC=C" }, { 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 { 577, 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 "402.19434270" } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }