PC-Compounds ::= { { id { id cid 24508594 }, 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 }, element { f, f, f, o, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 29, 29, 29, 13, 14, 9, 11, 12, 10, 16, 41, 16, 25, 22, 25, 10, 30, 31, 15, 32, 13, 33, 34, 14, 35, 36, 37, 38, 39, 40, 17, 18, 19, 20, 42, 21, 43, 22, 24, 23, 44, 23, 45, 26, 46, 27, 47, 29, 28, 48, 28, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 6, top 9, bottom 15, below 32, parity any, type tetrahedral } }, 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 }, conformers { { x { { 58981, 10, -4 }, { 72641, 10, -4 }, { 68981, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 67966, 10, -4 }, { 59996, 10, -4 }, { 55321, 10, -4 }, { 85287, 10, -4 }, { 77316, 10, -4 }, { 66535, 10, -4 }, { 70521, 10, -4 }, { 96067, 10, -4 }, { 92082, 10, -4 }, { 77316, 10, -4 }, { 85287, 10, -4 }, { 41291, 10, -4 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 55321, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { 3683, 10, -3 }, { 3317, 10, -3 }, { 1951, 10, -3 }, { -1683, 10, -3 }, { -683, 10, -3 }, { -183, 10, -3 }, { 1317, 10, -3 }, { 2817, 10, -3 }, { -183, 10, -3 }, { -683, 10, -3 }, { -183, 10, -3 }, { -1683, 10, -3 }, { -683, 10, -3 }, { -2183, 10, -3 }, { -1683, 10, -3 }, { 817, 10, -3 }, { -2183, 10, -3 }, { -2183, 10, -3 }, { 1317, 10, -3 }, { -3183, 10, -3 }, { -3183, 10, -3 }, { 2317, 10, -3 }, { -3683, 10, -3 }, { 7823, 10, -4 }, { 2317, 10, -3 }, { 28516, 10, -4 }, { 12962, 10, -4 }, { 23378, 10, -4 }, { 2817, 10, -3 }, { 2919, 10, -4 }, { 2919, 10, -4 }, { -63, 10, -3 }, { 2919, 10, -4 }, { 2919, 10, -4 }, { -15754, 10, -4 }, { -22656, 10, -4 }, { -7907, 10, -4 }, { -1004, 10, -4 }, { -2658, 10, -3 }, { -2658, 10, -3 }, { -493, 10, -3 }, { -1873, 10, -3 }, { -1873, 10, -3 }, { -3493, 10, -3 }, { -3493, 10, -3 }, { -4303, 10, -3 }, { 1624, 10, -4 }, { 34716, 10, -4 }, { 9841, 10, -4 }, { 26499, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 10, 15, 15, 16, 17, 18, 19, 19, 20, 21, 22, 24, 26, 27 }, aid2 { 16, 25, 22, 25, 9, 17, 18, 19, 20, 21, 22, 24, 23, 23, 26, 27, 28, 28 } } } } } }, 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 { 509, 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 8 }, { 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 5 }, { 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 '00000371E07BA1800000000000000000000000000000000000003C78 81000000000000B1F400001F00100000000C28E19F1631F0F7C81400A003266264008280292102 A00998A03864988A68A2C0D9D1972408689002D8C8271080800E00000000000200000000000000 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 "N-(2-morpholino-1-phenyl-ethyl)-2-(trifluoromethyl)quinazo lin-4-amine" }, { 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 "N-[2-(4-morpholinyl)-1-phenylethyl]-2-(trifluoromethyl)-4- quinazolinamine" }, { 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 "N-(2-morpholin-4-yl-1-phenylethyl)-2-(trifluorometh yl)quinazolin-4-amine" }, { 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 "N-(2-morpholin-4-yl-1-phenylethyl)-2-(trifluoromethyl)quin azolin-4-amine" }, { 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 "N-(2-morpholin-4-yl-1-phenyl-ethyl)-2-(trifluoromethyl)qui nazolin-4-amine" }, { 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-morpholino-1-phenyl-ethyl)-[2-(trifluoromethyl)quinazol in-4-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H21F3N4O/c22-21(23,24)20-26-17-9-5-4-8-16(17)1 9(27-20)25-18(15-6-2-1-3-7-15)14-28-10-12-29-13-11-28/h1-9,18H,10-14H2,(H,25,2 6,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OHKRYSKPIAQEQA-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "402.16674579" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H21F3N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "402.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COCCN1CC(C2=CC=CC=C2)NC3=NC(=NC4=CC=CC=C43)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 "C1COCCN1CC(C2=CC=CC=C2)NC3=NC(=NC4=CC=CC=C43)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 { 503, 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 "402.16674579" } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }