PC-Compounds ::= { { id { id cid 53245633 }, 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, 65, 66, 67 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 30, 31, 31, 32, 32, 33, 35, 35, 35, 36, 36, 36, 38, 38, 39, 39, 39 }, aid2 { 37, 37, 37, 14, 17, 34, 38, 39, 11, 12, 14, 14, 16, 17, 34, 35, 62, 15, 40, 41, 13, 19, 17, 21, 18, 42, 43, 20, 44, 45, 24, 25, 22, 46, 26, 27, 23, 47, 23, 48, 49, 31, 50, 32, 51, 29, 52, 30, 53, 29, 30, 34, 54, 55, 33, 56, 33, 57, 37, 36, 58, 59, 38, 60, 61, 63, 64, 65, 66, 67 }, order { single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, 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, 65, 66, 67 }, conformers { { x { { 45321, 10, -4 }, { 55321, 10, -4 }, { 65321, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 98622, 10, -4 }, { 141923, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 107282, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 72641, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 98622, 10, -4 }, { 115942, 10, -4 }, { 124603, 10, -4 }, { 55321, 10, -4 }, { 133263, 10, -4 }, { 150583, 10, -4 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 67966, 10, -4 }, { 59996, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 6935, 10, -3 }, { 41291, 10, -4 }, { 67272, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 95331, 10, -4 }, { 6935, 10, -3 }, { 41291, 10, -4 }, { 111957, 10, -4 }, { 119928, 10, -4 }, { 128588, 10, -4 }, { 120617, 10, -4 }, { 107282, 10, -4 }, { 129278, 10, -4 }, { 137248, 10, -4 }, { 147483, 10, -4 }, { 155953, 10, -4 }, { 153683, 10, -4 } }, y { { -375, 10, -2 }, { -475, 10, -2 }, { -375, 10, -2 }, { 175, 10, -2 }, { 475, 10, -2 }, { 75, 10, -2 }, { 225, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 225, 10, -2 }, { 75, 10, -2 }, { 225, 10, -2 }, { 325, 10, -2 }, { 225, 10, -2 }, { 25, 10, -2 }, { 375, 10, -2 }, { 375, 10, -2 }, { -75, 10, -2 }, { 17153, 10, -4 }, { 325, 10, -2 }, { 37847, 10, -4 }, { 22292, 10, -4 }, { 32708, 10, -4 }, { -125, 10, -2 }, { -125, 10, -2 }, { 225, 10, -2 }, { 375, 10, -2 }, { 225, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { -275, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { 225, 10, -2 }, { -375, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { 8577, 10, -4 }, { 1674, 10, -4 }, { 1423, 10, -4 }, { 8326, 10, -4 }, { 4225, 10, -3 }, { 4225, 10, -3 }, { 10954, 10, -4 }, { 44046, 10, -4 }, { 19171, 10, -4 }, { 35829, 10, -4 }, { -94, 10, -2 }, { -94, 10, -2 }, { 194, 10, -2 }, { 437, 10, -2 }, { 113, 10, -2 }, { 356, 10, -2 }, { -256, 10, -2 }, { -256, 10, -2 }, { 1275, 10, -3 }, { 1275, 10, -3 }, { 2725, 10, -3 }, { 2725, 10, -3 }, { 287, 10, -2 }, { 1275, 10, -3 }, { 1275, 10, -3 }, { 12131, 10, -4 }, { 144, 10, -2 }, { 22869, 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 { 8, 8, 9, 9, 12, 12, 13, 13, 18, 18, 19, 20, 20, 21, 22, 24, 25, 26, 27, 28, 28, 31, 32 }, aid2 { 12, 14, 14, 17, 13, 19, 17, 21, 24, 25, 22, 26, 27, 23, 23, 31, 32, 29, 30, 29, 30, 33, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.06.29" }, 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 { 838, 10, 0 } }, { 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 7 }, { 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 1 }, { 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 10 }, { 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 '00000371E07B39800000000000000000000000000000000000003C60 C1000000000000B15000001F00100000000C08E1981633C083C004008802255250008200002502 000888810864C888203AC0D5918421886A9722C8C9E71888C08E40000000000200008000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[[2,4-dioxo-1-[2-[4-(trifluoromethyl)phenyl]ethyl]quinaz olin-3-yl]methyl]-N-(3-methoxypropyl)benzamide" }, { 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 "4-[[2,4-dioxo-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-qui nazolinyl]methyl]-N-(3-methoxypropyl)benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[[2,4-dioxo-1-[2-[4-(trifluoromethyl)phenyl]ethyl]quinaz olin-3-yl]methyl]-N-(3-methoxypropyl)benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[[2,4-dioxo-1-[2-[4-(trifluoromethyl)phenyl]ethyl]quinaz olin-3-yl]methyl]-N-(3-methoxypropyl)benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[[2,4-bis(oxidanylidene)-1-[2-[4-(trifluoromethyl)phenyl ]ethyl]quinazolin-3-yl]methyl]-N-(3-methoxypropyl)benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[[2,4-diketo-1-[2-[4-(trifluoromethyl)phenyl]ethyl]quina zolin-3-yl]methyl]-N-(3-methoxypropyl)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C29H28F3N3O4/c1-39-18-4-16-33-26(36)22-11-7-21(8- 12-22)19-35-27(37)24-5-2-3-6-25(24)34(28(35)38)17-15-20-9-13-23(14-10-20)29(30 ,31)32/h2-3,5-14H,4,15-19H2,1H3,(H,33,36)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GAWGJEQVCRNMFZ-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 { 46, 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 "539.20319087" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C29H28F3N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "539.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COCCCNC(=O)C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3N(C2=O)CCC4=CC= C(C=C4)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COCCCNC(=O)C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3N(C2=O)CCC4=CC= C(C=C4)C(F)(F)F" }, { 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 { 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 "539.20319087" } }, count { heavy-atom 39, 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 } } }