PC-Compounds ::= { { id { id cid 56575953 }, 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, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29 }, aid2 { 22, 29, 29, 14, 15, 9, 10, 11, 12, 18, 41, 18, 25, 23, 25, 12, 13, 30, 14, 31, 32, 15, 33, 34, 35, 36, 16, 17, 37, 38, 39, 40, 19, 42, 20, 43, 21, 22, 44, 22, 45, 23, 24, 26, 27, 46, 29, 28, 47, 28, 48, 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, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 5, top 12, bottom 13, below 30, 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 { { 89962, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 2934, 10, -3 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 38, 10, -1 }, { 2934, 10, -3 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 38, 10, -1 }, { 81301, 10, -4 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 49951, 10, -4 }, { 48781, 10, -4 }, { 52766, 10, -4 }, { 41985, 10, -4 }, { 34015, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 34015, 10, -4 }, { 41985, 10, -4 }, { 27219, 10, -4 }, { 23234, 10, -4 }, { 41291, 10, -4 }, { 58612, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 86671, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 63981, 10, -4 } }, y { { -375, 10, -2 }, { 375, 10, -2 }, { 225, 10, -2 }, { -325, 10, -2 }, { -225, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { -175, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { -75, 10, -2 }, { -225, 10, -2 }, { -375, 10, -2 }, { -225, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { 75, 10, -2 }, { -375, 10, -2 }, { -225, 10, -2 }, { 125, 10, -2 }, { -325, 10, -2 }, { 225, 10, -2 }, { 7153, 10, -4 }, { 225, 10, -2 }, { 27847, 10, -4 }, { 12292, 10, -4 }, { 22708, 10, -4 }, { 275, 10, -2 }, { -144, 10, -2 }, { -38326, 10, -4 }, { -31423, 10, -4 }, { -1275, 10, -3 }, { -1275, 10, -3 }, { -8577, 10, -4 }, { -1674, 10, -4 }, { -4225, 10, -3 }, { -4225, 10, -3 }, { -16674, 10, -4 }, { -23577, 10, -4 }, { -56, 10, -2 }, { -356, 10, -2 }, { -113, 10, -2 }, { -437, 10, -2 }, { -194, 10, -2 }, { 954, 10, -4 }, { 34046, 10, -4 }, { 9171, 10, -4 }, { 25829, 10, -4 }, { 213, 10, -2 } }, 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, 9, 13, 13, 16, 17, 18, 19, 20, 21, 21, 23, 24, 26, 27 }, aid2 { 18, 25, 23, 25, 12, 16, 17, 19, 20, 21, 22, 22, 23, 24, 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 { 5, 10, 2 } }, { 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 6 }, { 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 81000000000000B1F400001F00100000000C28E19F1E31F0F7C81400A003266264008280292102 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 "2-(difluoromethyl)-N-[2-(4-fluorophenyl)-2-morpholino-ethy l]quinazolin-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 "2-(difluoromethyl)-N-[2-(4-fluorophenyl)-2-(4-morpholinyl) ethyl]-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 "2-(difluoromethyl)-N-[2-(4-fluorophenyl)-2-morpholi n-4-ylethyl]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 "2-(difluoromethyl)-N-[2-(4-fluorophenyl)-2-morpholin-4-yle thyl]quinazolin-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 "2-[bis(fluoranyl)methyl]-N-[2-(4-fluorophenyl)-2-morpholin -4-yl-ethyl]quinazolin-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-(difluoromethyl)quinazolin-4-yl]-[2-(4-fluorophenyl)-2- morpholino-ethyl]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/c22-15-7-5-14(6-8-15)18(28-9-11-29-12 -10-28)13-25-20-16-3-1-2-4-17(16)26-21(27-20)19(23)24/h1-8,18-19H,9-13H2,(H,25 ,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QSVYMHZLNHPLJU-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 { 38, 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 "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 "C1COCCN1C(CNC2=NC(=NC3=CC=CC=C32)C(F)F)C4=CC=C(C=C4)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COCCN1C(CNC2=NC(=NC3=CC=CC=C32)C(F)F)C4=CC=C(C=C4)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 } } }