PC-Compounds ::= { { id { id cid 51051583 }, 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 { f, f, f, o, o, o, o, 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, 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, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 29, 30, 30, 30, 31, 32, 34, 34, 34, 35, 35, 35, 37, 37, 38, 38, 38 }, aid2 { 36, 36, 36, 14, 16, 33, 37, 38, 11, 12, 14, 14, 15, 16, 33, 34, 59, 13, 19, 17, 39, 40, 16, 20, 18, 41, 42, 25, 26, 23, 24, 21, 43, 22, 44, 22, 45, 46, 28, 47, 29, 48, 31, 49, 32, 50, 28, 29, 33, 51, 52, 31, 32, 36, 53, 54, 35, 55, 56, 37, 57, 58, 60, 61, 62, 63, 64 }, order { single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, 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, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 76301, 10, -4 }, { 89962, 10, -4 }, { 86301, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 66101, 10, -4 }, { 70087, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 63981, 10, -4 }, { 49951, 10, -4 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 7801, 10, -3 }, { 63981, 10, -4 }, { 70521, 10, -4 }, { 66535, 10, -4 }, { 83422, 10, -4 }, { 87407, 10, -4 }, { 7801, 10, -3 }, { 79181, 10, -4 }, { 75196, 10, -4 }, { 96162, 10, -4 }, { 89962, 10, -4 }, { 83762, 10, -4 } }, y { { -7183, 10, -3 }, { -6817, 10, -3 }, { -5451, 10, -3 }, { -3317, 10, -3 }, { -317, 10, -3 }, { 3183, 10, -3 }, { 6183, 10, -3 }, { -3317, 10, -3 }, { -1817, 10, -3 }, { 3183, 10, -3 }, { -2817, 10, -3 }, { -4317, 10, -3 }, { -1817, 10, -3 }, { -2817, 10, -3 }, { -1317, 10, -3 }, { -1317, 10, -3 }, { -4817, 10, -3 }, { -317, 10, -3 }, { -33516, 10, -4 }, { -12823, 10, -4 }, { -28378, 10, -4 }, { -17962, 10, -4 }, { 183, 10, -3 }, { 183, 10, -3 }, { -4317, 10, -3 }, { -5817, 10, -3 }, { 1683, 10, -3 }, { 1183, 10, -3 }, { 1183, 10, -3 }, { -5817, 10, -3 }, { -4817, 10, -3 }, { -6317, 10, -3 }, { 2683, 10, -3 }, { 4183, 10, -3 }, { 4683, 10, -3 }, { -6317, 10, -3 }, { 5683, 10, -3 }, { 7183, 10, -3 }, { -42093, 10, -4 }, { -48996, 10, -4 }, { -18996, 10, -4 }, { -12093, 10, -4 }, { -39716, 10, -4 }, { -6624, 10, -4 }, { -31499, 10, -4 }, { -14841, 10, -4 }, { -127, 10, -3 }, { -127, 10, -3 }, { -3697, 10, -3 }, { -6127, 10, -3 }, { 1493, 10, -3 }, { 1493, 10, -3 }, { -4507, 10, -3 }, { -6937, 10, -3 }, { 47656, 10, -4 }, { 40754, 10, -4 }, { 41004, 10, -4 }, { 47907, 10, -4 }, { 2873, 10, -3 }, { 62656, 10, -4 }, { 55754, 10, -4 }, { 7183, 10, -3 }, { 7803, 10, -3 }, { 7183, 10, -3 } }, 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 { 8, 8, 9, 9, 11, 11, 13, 13, 17, 17, 18, 18, 19, 20, 21, 23, 24, 25, 26, 27, 27, 30, 30 }, aid2 { 11, 14, 14, 16, 13, 19, 16, 20, 25, 26, 23, 24, 21, 22, 22, 28, 29, 31, 32, 28, 29, 31, 32 } } } } } }, 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 { 823, 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 7 }, { 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 1 }, { 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 9 }, { 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 '00000371E07B39800000000000000000000000000000000000003C60 C1000000000000B15000001F00100000000C08E1981633C083C004008802255250008200002502 000888810864C888203AC0D5918421886A9722C8C9E71888008E40000000000200008000000000 040000000000000000'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 "4-[[2,4-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinazo lin-3-yl]methyl]-N-(3-methoxypropyl)benzamide" }, { 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 "4-[[2,4-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3-quin azolinyl]methyl]-N-(3-methoxypropyl)benzamide" }, { 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 "4-[[2,4-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinazo lin-3-yl]methyl]-N-(3-methoxypropyl)benzamide" }, { 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 "4-[[2,4-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinazo lin-3-yl]methyl]-N-(3-methoxypropyl)benzamide" }, { 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 "4-[[2,4-bis(oxidanylidene)-1-[[4-(trifluoromethyl)phenyl]m ethyl]quinazolin-3-yl]methyl]-N-(3-methoxypropyl)benzamide" }, { 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 "4-[[2,4-diketo-1-[4-(trifluoromethyl)benzyl]quinazolin-3-y l]methyl]-N-(3-methoxypropyl)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C28H26F3N3O4/c1-38-16-4-15-32-25(35)21-11-7-19(8- 12-21)18-34-26(36)23-5-2-3-6-24(23)33(27(34)37)17-20-9-13-22(14-10-20)28(29,30 )31/h2-3,5-14H,4,15-18H2,1H3,(H,32,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WPNBQCYQHDJRSD-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 { 42, 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 "525.18754081" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H26F3N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "525.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COCCCNC(=O)C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3N(C2=O)CC4=CC=C (C=C4)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COCCCNC(=O)C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3N(C2=O)CC4=CC=C (C=C4)C(F)(F)F" }, { 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 { 79, 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 "525.18754081" } }, count { heavy-atom 38, 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 } } }