PC-Compounds ::= { { id { id cid 22997375 }, 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 }, element { f, f, f, o, 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, c, 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, 13, 13, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 31, 31, 31 }, aid2 { 30, 30, 30, 21, 29, 22, 31, 10, 11, 14, 12, 13, 15, 14, 19, 17, 19, 12, 32, 33, 13, 34, 35, 36, 37, 38, 39, 16, 40, 41, 42, 17, 18, 20, 21, 43, 23, 22, 44, 22, 24, 25, 26, 45, 27, 46, 28, 47, 28, 48, 30, 49, 50, 51, 52, 53, 54 }, 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, double, double, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, 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 }, conformers { { x { { 102282, 10, -4 }, { 115942, 10, -4 }, { 112282, 10, -4 }, { 2868, 10, -3 }, { 2868, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 46381, 10, -4 }, { 72641, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 2, 10, 0 }, { 107282, 10, -4 }, { 28718, 10, -4 }, { 78747, 10, -4 }, { 74762, 10, -4 }, { 532, 10, -2 }, { 49215, 10, -4 }, { 74762, 10, -4 }, { 78747, 10, -4 }, { 49215, 10, -4 }, { 532, 10, -2 }, { 57781, 10, -4 }, { 63981, 10, -4 }, { 70181, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 89962, 10, -4 }, { 75932, 10, -4 }, { 103991, 10, -4 }, { 89962, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 } }, y { { 4183, 10, -3 }, { 3817, 10, -3 }, { 2451, 10, -3 }, { -2072, 10, -4 }, { 18411, 10, -4 }, { -1183, 10, -3 }, { -3183, 10, -3 }, { 317, 10, -3 }, { 1817, 10, -3 }, { -1683, 10, -3 }, { -1683, 10, -3 }, { -2683, 10, -3 }, { -2683, 10, -3 }, { -183, 10, -3 }, { -4183, 10, -3 }, { 317, 10, -3 }, { 1317, 10, -3 }, { -2177, 10, -4 }, { 1317, 10, -3 }, { 18516, 10, -4 }, { 2962, 10, -4 }, { 13378, 10, -4 }, { 1817, 10, -3 }, { 1317, 10, -3 }, { 2817, 10, -3 }, { 1817, 10, -3 }, { 3317, 10, -3 }, { 2817, 10, -3 }, { 2895, 10, -4 }, { 3317, 10, -3 }, { 28411, 10, -4 }, { -17907, 10, -4 }, { -11004, 10, -4 }, { -11004, 10, -4 }, { -17907, 10, -4 }, { -32656, 10, -4 }, { -25753, 10, -4 }, { -25753, 10, -4 }, { -32656, 10, -4 }, { -4183, 10, -3 }, { -4803, 10, -3 }, { -4183, 10, -3 }, { -8376, 10, -4 }, { 24716, 10, -4 }, { 697, 10, -3 }, { 3127, 10, -3 }, { 1507, 10, -3 }, { 3937, 10, -3 }, { 8276, 10, -4 }, { 5974, 10, -4 }, { -2486, 10, -4 }, { 28387, 10, -4 }, { 34611, 10, -4 }, { 28435, 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, 14, 16, 16, 17, 18, 20, 21, 23, 23, 24, 25, 26, 27 }, aid2 { 14, 19, 17, 19, 16, 17, 18, 20, 21, 22, 22, 24, 25, 26, 27, 28, 28 } } } } } }, 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 { 58, 10, 1 } }, { 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 9 }, { 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 0 }, { 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 '00000371E07BB1800000000000000000000000000000000000003C78 81000000000000B1F400001F00000000000C0CC19F1633F6F7081400A003266264008288292122 A00998203EEC988D6EA2C4F9DB94342A6EC01BCAE827B0D0130E6040010200024000C080020400 048000000000000000'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 "6,7-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[4-(trifluorome thyl)phenyl]quinazoline" }, { 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 "6,7-dimethoxy-4-(4-methyl-1-piperazinyl)-2-[4-(trifluorome thyl)phenyl]quinazoline" }, { 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 "6,7-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[4-(trifluorome thyl)phenyl]quinazoline" }, { 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 "6,7-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[4-(trifluorome thyl)phenyl]quinazoline" }, { 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 "6,7-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[4-(trifluorome thyl)phenyl]quinazoline" }, { 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 "6,7-dimethoxy-4-(4-methylpiperazino)-2-[4-(trifluoromethyl )phenyl]quinazoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H23F3N4O2/c1-28-8-10-29(11-9-28)21-16-12-18(30 -2)19(31-3)13-17(16)26-20(27-21)14-4-6-15(7-5-14)22(23,24)25/h4-7,12-13H,8-11H 2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NNSLYXKYVOJJCD-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 "432.17731048" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H23F3N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "432.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCN(CC1)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=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 "CN1CCN(CC1)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=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 { 507, 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 "432.17731048" } }, count { heavy-atom 31, 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 } } }