PC-Compounds ::= { { id { id cid 4157340 }, 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, 57, 58, 59, 60, 61, 62, 63, 64 }, 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, 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, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 14, 15, 16, 16, 16, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 13, 15, 18, 9, 13, 15, 12, 13, 18, 7, 8, 31, 32, 9, 33, 34, 10, 35, 36, 37, 38, 11, 39, 40, 14, 41, 42, 16, 43, 44, 20, 45, 46, 17, 19, 47, 48, 18, 21, 22, 49, 50, 51, 52, 53, 23, 54, 55, 56, 57, 24, 58, 25, 59, 26, 27, 28, 60, 29, 61, 30, 62, 30, 63, 64 }, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 17, ltop 15, lbottom 18, right 21, rtop 23, rbottom 54, parity any, type planar }, planar { left 23, ltop 21, lbottom 58, right 24, rtop 25, rbottom 59, 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, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 71962, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 86182, 10, -4 }, { 94651, 10, -4 }, { 92382, 10, -4 }, { 31951, 10, -4 }, { 94842, 10, -4 }, { 103312, 10, -4 }, { 101042, 10, -4 }, { 4269, 10, -3 }, { 23291, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 } }, y { { -25, 10, -2 }, { -25, 10, -2 }, { 275, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { -275, 10, -2 }, { -175, 10, -2 }, { -325, 10, -2 }, { -125, 10, -2 }, { -425, 10, -2 }, { -475, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { -575, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { -625, 10, -2 }, { 175, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { 325, 10, -2 }, { 425, 10, -2 }, { 475, 10, -2 }, { 475, 10, -2 }, { 575, 10, -2 }, { 575, 10, -2 }, { 625, 10, -2 }, { -26423, 10, -4 }, { -33326, 10, -4 }, { -18577, 10, -4 }, { -11674, 10, -4 }, { -33577, 10, -4 }, { -26674, 10, -4 }, { -11423, 10, -4 }, { -18326, 10, -4 }, { -41423, 10, -4 }, { -48326, 10, -4 }, { -48577, 10, -4 }, { -41674, 10, -4 }, { 2225, 10, -3 }, { 2225, 10, -3 }, { -56423, 10, -4 }, { -63326, 10, -4 }, { 7751, 10, -4 }, { 7751, 10, -4 }, { 2225, 10, -3 }, { 2225, 10, -3 }, { -67869, 10, -4 }, { -656, 10, -2 }, { -57131, 10, -4 }, { 144, 10, -2 }, { 7131, 10, -4 }, { 94, 10, -2 }, { 17869, 10, -4 }, { 306, 10, -2 }, { 294, 10, -2 }, { 444, 10, -2 }, { 444, 10, -2 }, { 606, 10, -2 }, { 606, 10, -2 }, { 687, 10, -2 } }, style { annotation { crossed, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 23, 25, 25, 26, 27, 28, 29 }, aid2 { 21, 24, 26, 27, 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 { 632, 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 12 }, { 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 '00000371F07B30000000000000000000000000000000000000003C40 00000000000000010000001E00000000000C00C198043300830000008802215210008200002000 000888010800C888202A88D1108420002887228889871080800E00000000000000000000000000 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-butyl-5-cinnamylidene-3-octyl-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-butyl-5-cinnamylidene-3-octyl-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-butyl-5-cinnamylidene-3-octyl-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-butyl-5-cinnamylidene-3-octyl-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-butyl-5-cinnamylidene-3-octyl-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 "1-butyl-5-cinnamylidene-3-octyl-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/C25H34N2O3/c1-3-5-7-8-9-13-20-27-24(29)22(18-14-1 7-21-15-11-10-12-16-21)23(28)26(25(27)30)19-6-4-2/h10-12,14-18H,3-9,13,19-20H2 ,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VHAYXOGGADEHQY-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 { 66, 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 "410.25694295" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H34N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "410.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCN1C(=O)C(=CC=CC2=CC=CC=C2)C(=O)N(C1=O)CCCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCN1C(=O)C(=CC=CC2=CC=CC=C2)C(=O)N(C1=O)CCCC" }, { 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 "410.25694295" } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers -1 } } }