PC-Compounds ::= { { id { id cid 56460944 }, 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 }, element { f, f, f, o, o, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 31, 31, 31, 32, 32, 32 }, aid2 { 30, 30, 30, 28, 31, 29, 32, 11, 12, 15, 13, 14, 16, 16, 20, 16, 22, 22, 49, 50, 13, 33, 34, 14, 35, 36, 37, 38, 39, 40, 17, 41, 42, 18, 19, 23, 43, 24, 44, 21, 26, 22, 27, 25, 45, 25, 46, 30, 28, 47, 29, 48, 29, 51, 52, 53, 54, 55, 56 }, order { single, single, 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, double, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 146923, 10, -4 }, { 150583, 10, -4 }, { 136923, 10, -4 }, { 2868, 10, -3 }, { 2868, 10, -3 }, { 98622, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 107282, 10, -4 }, { 72641, 10, -4 }, { 115942, 10, -4 }, { 115942, 10, -4 }, { 124602, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 124602, 10, -4 }, { 133263, 10, -4 }, { 133263, 10, -4 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 141923, 10, -4 }, { 28718, 10, -4 }, { 2, 10, 0 }, { 93947, 10, -4 }, { 85976, 10, -4 }, { 100742, 10, -4 }, { 104728, 10, -4 }, { 79181, 10, -4 }, { 75195, 10, -4 }, { 85976, 10, -4 }, { 93947, 10, -4 }, { 111267, 10, -4 }, { 103297, 10, -4 }, { 110573, 10, -4 }, { 124602, 10, -4 }, { 124602, 10, -4 }, { 138632, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 6935, 10, -3 }, { 58611, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 } }, y { { 1271, 10, -3 }, { -95, 10, -3 }, { -461, 10, -3 }, { 9292, 10, -4 }, { -11192, 10, -4 }, { 1905, 10, -3 }, { 905, 10, -3 }, { 905, 10, -3 }, { -595, 10, -3 }, { -2095, 10, -3 }, { 2405, 10, -3 }, { 905, 10, -3 }, { 1905, 10, -3 }, { 405, 10, -3 }, { 2405, 10, -3 }, { 405, 10, -3 }, { 1905, 10, -3 }, { 905, 10, -3 }, { 2405, 10, -3 }, { 405, 10, -3 }, { -595, 10, -3 }, { -1095, 10, -3 }, { 405, 10, -3 }, { 1905, 10, -3 }, { 905, 10, -3 }, { 9397, 10, -4 }, { -11297, 10, -4 }, { 4258, 10, -4 }, { -6158, 10, -4 }, { 405, 10, -3 }, { 19291, 10, -4 }, { -6225, 10, -4 }, { 288, 10, -2 }, { 288, 10, -2 }, { 3224, 10, -4 }, { 10127, 10, -4 }, { 24876, 10, -4 }, { 17973, 10, -4 }, { -699, 10, -4 }, { -699, 10, -4 }, { 288, 10, -2 }, { 288, 10, -2 }, { 595, 10, -3 }, { 3025, 10, -3 }, { -215, 10, -3 }, { 2215, 10, -3 }, { 15596, 10, -4 }, { -17496, 10, -4 }, { -2405, 10, -3 }, { -2405, 10, -3 }, { 19268, 10, -4 }, { 25491, 10, -4 }, { 19315, 10, -4 }, { -844, 10, -4 }, { -3146, 10, -4 }, { -11606, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 17, 17, 18, 19, 20, 20, 21, 21, 23, 24, 26, 27, 28 }, aid2 { 16, 20, 16, 22, 18, 19, 23, 24, 21, 26, 22, 27, 25, 25, 28, 29, 29 } } } } } }, 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 { 597, 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 10 }, { 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 '00000371E07BB1800000000000000000000000000000000000003C78 81000000000000B1F400001F00100000000C0CC19E1633F6F7481400A003266264008288292122 A00998203EEC988D6EA2C4F9DB94342A6EC01BCAE827B0D0130E6040010200024000C080020400 048000000000000000'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 "6,7-dimethoxy-2-[4-[[4-(trifluoromethyl)phenyl]methyl]pipe razin-1-yl]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 "6,7-dimethoxy-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1-p iperazinyl]-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 "6,7-dimethoxy-2-[4-[[4-(trifluoromethyl)phenyl]methyl]pipe razin-1-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 "6,7-dimethoxy-2-[4-[[4-(trifluoromethyl)phenyl]methyl]pipe razin-1-yl]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 "6,7-dimethoxy-2-[4-[[4-(trifluoromethyl)phenyl]methyl]pipe razin-1-yl]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 "[6,7-dimethoxy-2-[4-[4-(trifluoromethyl)benzyl]piperazino] quinazolin-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/C22H24F3N5O2/c1-31-18-11-16-17(12-19(18)32-2)27-2 1(28-20(16)26)30-9-7-29(8-10-30)13-14-3-5-15(6-4-14)22(23,24)25/h3-6,11-12H,7- 10,13H2,1-2H3,(H2,26,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZLGZNXPBRJERCW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 39, 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 "447.18820951" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H24F3N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "447.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)CC4=CC=C(C=C4)C(F)(F) F)N)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)CC4=CC=C(C=C4)C(F)(F) F)N)OC" }, { 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 { 767, 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 "447.18820951" } }, count { heavy-atom 32, 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 } } }