PC-Compounds ::= { { id { id cid 56049454 }, 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, o, n, n, n, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 25, 25, 26, 26, 27, 28, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 14, 17, 24, 29, 10, 11, 14, 14, 17, 41, 11, 23, 20, 24, 48, 21, 29, 30, 13, 34, 35, 12, 15, 17, 22, 36, 37, 16, 38, 23, 24, 20, 27, 28, 21, 25, 26, 39, 40, 42, 43, 44, 45, 46, 47, 27, 49, 28, 50, 51, 52, 31, 32, 53, 33, 54, 33, 55, 56 }, order { double, double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 150621, 10, -4 }, { 133301, 10, -4 }, { 98038, 10, -4 }, { 28602, 10, -4 }, { 133301, 10, -4 }, { 141961, 10, -4 }, { 115701, 10, -4 }, { 8932, 10, -3 }, { 3732, 10, -3 }, { 133301, 10, -4 }, { 124641, 10, -4 }, { 124641, 10, -4 }, { 141961, 10, -4 }, { 141961, 10, -4 }, { 115701, 10, -4 }, { 10664, 10, -3 }, { 133301, 10, -4 }, { 72, 10, -1 }, { 54641, 10, -4 }, { 80679, 10, -4 }, { 45961, 10, -4 }, { 141961, 10, -4 }, { 10664, 10, -3 }, { 98, 10, -1 }, { 63282, 10, -4 }, { 54679, 10, -4 }, { 71961, 10, -4 }, { 63359, 10, -4 }, { 28641, 10, -4 }, { 37359, 10, -4 }, { 2, 10, 0 }, { 28718, 10, -4 }, { 20038, 10, -4 }, { 127195, 10, -4 }, { 13118, 10, -3 }, { 148067, 10, -4 }, { 144082, 10, -4 }, { 115773, 10, -4 }, { 84683, 10, -4 }, { 76712, 10, -4 }, { 14733, 10, -3 }, { 41958, 10, -4 }, { 49928, 10, -4 }, { 135761, 10, -4 }, { 141961, 10, -4 }, { 148161, 10, -4 }, { 101283, 10, -4 }, { 89296, 10, -4 }, { 63258, 10, -4 }, { 49322, 10, -4 }, { 77318, 10, -4 }, { 63383, 10, -4 }, { 4274, 10, -3 }, { 14619, 10, -4 }, { 28742, 10, -4 }, { 14681, 10, -4 } }, y { { -2621, 10, -4 }, { 27379, 10, -4 }, { 27621, 10, -4 }, { -12112, 10, -4 }, { -2621, 10, -4 }, { 12379, 10, -4 }, { -2967, 10, -4 }, { 12654, 10, -4 }, { 2855, 10, -4 }, { -12621, 10, -4 }, { 2379, 10, -4 }, { 12379, 10, -4 }, { -17621, 10, -4 }, { 2379, 10, -4 }, { 17726, 10, -4 }, { 12587, 10, -4 }, { 17379, 10, -4 }, { 12721, 10, -4 }, { 2788, 10, -4 }, { 17688, 10, -4 }, { -2179, 10, -4 }, { -27621, 10, -4 }, { 2171, 10, -4 }, { 17621, 10, -4 }, { -2246, 10, -4 }, { 12788, 10, -4 }, { 2721, 10, -4 }, { 17754, 10, -4 }, { -2112, 10, -4 }, { 12854, 10, -4 }, { 2921, 10, -4 }, { 17888, 10, -4 }, { 12921, 10, -4 }, { -11544, 10, -4 }, { -18447, 10, -4 }, { -18697, 10, -4 }, { -11795, 10, -4 }, { 23926, 10, -4 }, { 22422, 10, -4 }, { 22452, 10, -4 }, { 15479, 10, -4 }, { -6913, 10, -4 }, { -6944, 10, -4 }, { -27621, 10, -4 }, { -33821, 10, -4 }, { -27621, 10, -4 }, { -95, 10, -3 }, { 6454, 10, -4 }, { -8446, 10, -4 }, { 15908, 10, -4 }, { -4, 10, -2 }, { 23954, 10, -4 }, { 15934, 10, -4 }, { -158, 10, -4 }, { 24088, 10, -4 }, { 16042, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 9, 9, 11, 12, 12, 15, 16, 18, 18, 19, 19, 25, 26, 29, 30, 31, 32 }, aid2 { 11, 14, 14, 17, 11, 23, 29, 30, 12, 15, 17, 16, 23, 27, 28, 25, 26, 27, 28, 31, 32, 33, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 833, 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 "2021.05.07" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { 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 "2021.05.07" }, value binary '00000371E07BB8000000000000000000000000000000000000003C58 81000000000000B1C000001E00100000000C00C19A043FB093C81000A802337774008280293502 2009D8A12844D88820FAC0DD91842188688722C8C9E71883000E40000000000000008000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2,4-dioxo-N-[[4-[(2-oxo-1-pyridyl)methyl]phenyl]methyl]-1- propyl-pyrido[2,3-d]pyrimidine-6-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2,4-dioxo-N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]- 1-propyl-6-pyrido[2,3-d]pyrimidinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2,4-dioxo-N-[[4-[(2-oxopyridin-1-yl)methyl]phenyl]m ethyl]-1-propylpyrido[2,3-d]pyrimidine-6-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2,4-dioxo-N-[[4-[(2-oxopyridin-1-yl)methyl]phenyl]methyl]- 1-propylpyrido[2,3-d]pyrimidine-6-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2,4-bis(oxidanylidene)-N-[[4-[(2-oxidanylidenepyridin-1-yl )methyl]phenyl]methyl]-1-propyl-pyrido[2,3-d]pyrimidine-6-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2,4-diketo-N-[4-[(2-keto-1-pyridyl)methyl]benzyl]-1-propyl -pyrido[2,3-d]pyrimidine-6-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H23N5O4/c1-2-10-29-21-19(23(32)27-24(29)33)12- 18(14-25-21)22(31)26-13-16-6-8-17(9-7-16)15-28-11-4-3-5-20(28)30/h3-9,11-12,14 H,2,10,13,15H2,1H3,(H,26,31)(H,27,32,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UQQBUJWOPHLSPO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 15, 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 "445.17500423" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H23N5O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "445.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCN1C2=C(C=C(C=N2)C(=O)NCC3=CC=C(C=C3)CN4C=CC=CC4=O)C(=O) NC1=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCN1C2=C(C=C(C=N2)C(=O)NCC3=CC=C(C=C3)CN4C=CC=CC4=O)C(=O) NC1=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 112, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "445.17500423" } }, count { heavy-atom 33, 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 } } }