PC-Compounds ::= { { id { id cid 25145157 }, 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 }, 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, 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, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27 }, aid2 { 28, 28, 28, 11, 12, 9, 10, 13, 13, 14, 13, 16, 14, 17, 39, 11, 29, 30, 12, 31, 32, 33, 34, 35, 36, 15, 16, 19, 20, 18, 37, 38, 23, 24, 21, 40, 22, 41, 22, 42, 43, 26, 44, 27, 45, 26, 27, 28, 46, 47 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, 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 }, conformers { { x { { 65321, 10, -4 }, { 55321, 10, -4 }, { 45321, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 68656, 10, -4 }, { 76626, 10, -4 }, { 6186, 10, -3 }, { 57875, 10, -4 }, { 83422, 10, -4 }, { 87407, 10, -4 }, { 76626, 10, -4 }, { 68656, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 41291, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 41291, 10, -4 }, { 6935, 10, -3 } }, y { { -4, 10, 0 }, { -5, 10, 0 }, { -4, 10, 0 }, { 45, 10, -1 }, { 35, 10, -1 }, { 2, 10, 0 }, { 35, 10, -1 }, { 5, 10, -1 }, { 3, 10, 0 }, { 45, 10, -1 }, { 35, 10, -1 }, { 5, 10, 0 }, { 3, 10, 0 }, { 15, 10, -1 }, { 2, 10, 0 }, { 3, 10, 0 }, { -0, 10, 0 }, { -1, 10, 0 }, { 14653, 10, -4 }, { 35347, 10, -4 }, { 19792, 10, -4 }, { 30208, 10, -4 }, { -15, 10, -1 }, { -15, 10, -1 }, { -3, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { -4, 10, 0 }, { 2525, 10, -3 }, { 2525, 10, -3 }, { 50826, 10, -4 }, { 43923, 10, -4 }, { 29174, 10, -4 }, { 36077, 10, -4 }, { 5475, 10, -3 }, { 5475, 10, -3 }, { -1077, 10, -4 }, { 5826, 10, -4 }, { 19, 10, -2 }, { 8454, 10, -4 }, { 41546, 10, -4 }, { 16671, 10, -4 }, { 33329, 10, -4 }, { -119, 10, -2 }, { -119, 10, -2 }, { -281, 10, -2 }, { -281, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 14, 15, 15, 16, 18, 18, 19, 20, 21, 23, 24, 25, 25 }, aid2 { 13, 14, 13, 16, 15, 16, 19, 20, 23, 24, 21, 22, 22, 26, 27, 26, 27 } } } } } }, 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 { 492, 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 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 4 }, { 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 '00000371E07BA1800000000000000000000000000000000000003C78 81000000000000B1F400001F00100000000C08E19E1631F0F7C81400A003266264008280292102 A00998A03864988A28A2C0D9D1872408688002D8C8271080000E40000000000200008000000000 040000000000000000'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 "2-morpholino-N-[[4-(trifluoromethyl)phenyl]methyl]quinazol in-4-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(4-morpholinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-4- quinazolinamine" }, { 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 "2-morpholin-4-yl-N-[[4-(trifluoromethyl)phenyl]meth yl]quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-morpholin-4-yl-N-[[4-(trifluoromethyl)phenyl]methyl]quin azolin-4-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-morpholin-4-yl-N-[[4-(trifluoromethyl)phenyl]methyl]quin azolin-4-amine" }, { 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 "(2-morpholinoquinazolin-4-yl)-[4-(trifluoromethyl)benzyl]a mine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H19F3N4O/c21-20(22,23)15-7-5-14(6-8-15)13-24-1 8-16-3-1-2-4-17(16)25-19(26-18)27-9-11-28-12-10-27/h1-8H,9-13H2,(H,24,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YKFPLYKCRUHBMX-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 { 43, 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 "388.15109573" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H19F3N4O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "388.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1COCCN1C2=NC3=CC=CC=C3C(=N2)NCC4=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 "2021.10.14" }, value sval "C1COCCN1C2=NC3=CC=CC=C3C(=N2)NCC4=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 "2021.10.14" }, value fval { 503, 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 "388.15109573" } }, count { heavy-atom 28, 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 } } }