PC-Compounds ::= { { id { id cid 3233952 }, 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, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 28, 28, 29 }, aid2 { 27, 27, 27, 12, 13, 9, 10, 11, 14, 15, 42, 15, 18, 17, 18, 12, 30, 31, 13, 32, 33, 14, 34, 35, 36, 37, 38, 39, 40, 41, 16, 17, 20, 22, 19, 21, 24, 23, 43, 26, 27, 25, 44, 25, 45, 28, 46, 47, 29, 48, 29, 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, single, single, double, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 62641, 10, -4 }, { 72641, 10, -4 }, { 82641, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 72641, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 57875, 10, -4 }, { 6186, 10, -3 }, { 76626, 10, -4 }, { 68656, 10, -4 }, { 49215, 10, -4 }, { 532, 10, -2 }, { 68656, 10, -4 }, { 76626, 10, -4 }, { 87407, 10, -4 }, { 83422, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 41291, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 58612, 10, -4 }, { 14643, 10, -4 }, { 86671, 10, -4 }, { 72641, 10, -4 }, { 86671, 10, -4 } }, y { { 1, 10, 0 }, { 0, 10, 0 }, { 1, 10, 0 }, { -35, 10, -1 }, { -25, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { 25, 10, -1 }, { -35, 10, -1 }, { -2, 10, 0 }, { -2, 10, 0 }, { -4, 10, 0 }, { -25, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { 4653, 10, -4 }, { 2, 10, 0 }, { 25347, 10, -4 }, { 9792, 10, -4 }, { 35, 10, -1 }, { 20208, 10, -4 }, { 25, 10, -1 }, { 1, 10, 0 }, { 4, 10, 0 }, { 35, 10, -1 }, { -33923, 10, -4 }, { -40826, 10, -4 }, { -1525, 10, -3 }, { -1525, 10, -3 }, { -18923, 10, -4 }, { -25826, 10, -4 }, { -4475, 10, -3 }, { -4475, 10, -3 }, { -26077, 10, -4 }, { -19174, 10, -4 }, { -11077, 10, -4 }, { -4174, 10, -4 }, { -81, 10, -2 }, { -1546, 10, -4 }, { 31546, 10, -4 }, { 6671, 10, -4 }, { 381, 10, -2 }, { 23329, 10, -4 }, { 219, 10, -2 }, { 462, 10, -2 }, { 381, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 15, 16, 16, 17, 19, 19, 20, 21, 22, 23, 24, 26, 28 }, aid2 { 15, 18, 17, 18, 16, 17, 20, 22, 21, 24, 23, 26, 25, 25, 28, 29, 29 } } } } } }, 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 { 515, 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 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 "2021.10.14" }, value binary '00000371E07BA1800000000000000000000000000000000000003C78 81000000000000B1F400001F00100000000C08E19F1631F0F7C81400A003266264008280292102 A00998A03864988A68A2C0D9D1972408689002D8C8271080800E80000000001200000000000000 240000000000000000'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 "N-(2-morpholinoethyl)-2-[2-(trifluoromethyl)phenyl]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 "2021.10.14" }, value sval "N-[2-(4-morpholinyl)ethyl]-2-[2-(trifluoromethyl)phenyl]-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 "N-(2-morpholin-4-ylethyl)-2-[2-(trifluoromethyl)phe nyl]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 "N-(2-morpholin-4-ylethyl)-2-[2-(trifluoromethyl)phenyl]qui nazolin-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 "N-(2-morpholin-4-ylethyl)-2-[2-(trifluoromethyl)phenyl]qui nazolin-4-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-morpholinoethyl-[2-[2-(trifluoromethyl)phenyl]quinazolin -4-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H21F3N4O/c22-21(23,24)17-7-3-1-5-15(17)20-26-1 8-8-4-2-6-16(18)19(27-20)25-9-10-28-11-13-29-14-12-28/h1-8H,9-14H2,(H,25,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MOJAYMGKXVBSRB-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 { 41, 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 "402.16674579" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H21F3N4O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "402.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1COCCN1CCNC2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4C(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 "C1COCCN1CCNC2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4C(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 "402.16674579" } }, count { heavy-atom 29, 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 } } }