PC-Compounds ::= { { id { id cid 16066663 }, 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 }, element { cl, s, s, f, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 5, 6, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 18, 18, 20, 20, 21, 21, 22, 24, 24, 25, 25, 26, 26, 27, 28, 30, 31, 31, 31, 32, 32, 33, 33 }, aid2 { 34, 7, 8, 14, 30, 30, 34, 23, 17, 19, 29, 17, 18, 19, 16, 19, 35, 22, 31, 42, 26, 29, 43, 29, 44, 16, 17, 21, 20, 24, 25, 22, 36, 23, 37, 23, 27, 38, 28, 39, 27, 28, 40, 41, 32, 45, 46, 47, 33, 48, 34, 49 }, order { single, double, double, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 153519, 10, -4 }, { 129965, 10, -4 }, { 13967, 10, -3 }, { 25381, 10, -4 }, { 60682, 10, -4 }, { 78003, 10, -4 }, { 134965, 10, -4 }, { 124965, 10, -4 }, { 112644, 10, -4 }, { 69343, 10, -4 }, { 60682, 10, -4 }, { 25381, 10, -4 }, { 103984, 10, -4 }, { 121304, 10, -4 }, { 52022, 10, -4 }, { 52022, 10, -4 }, { 60682, 10, -4 }, { 78003, 10, -4 }, { 69343, 10, -4 }, { 43083, 10, -4 }, { 43083, 10, -4 }, { 34022, 10, -4 }, { 34022, 10, -4 }, { 78003, 10, -4 }, { 86663, 10, -4 }, { 95323, 10, -4 }, { 86663, 10, -4 }, { 95323, 10, -4 }, { 112644, 10, -4 }, { 138625, 10, -4 }, { 2542, 10, -3 }, { 14776, 10, -3 }, { 154452, 10, -4 }, { 149452, 10, -4 }, { 60682, 10, -4 }, { 43154, 10, -4 }, { 43154, 10, -4 }, { 72634, 10, -4 }, { 86663, 10, -4 }, { 86663, 10, -4 }, { 100693, 10, -4 }, { 2, 10, 0 }, { 103984, 10, -4 }, { 121304, 10, -4 }, { 3162, 10, -3 }, { 25444, 10, -4 }, { 1922, 10, -3 }, { 149049, 10, -4 }, { 160618, 10, -4 } }, y { { 11639, 10, -4 }, { -14521, 10, -4 }, { 425, 10, -4 }, { -4762, 10, -4 }, { -14521, 10, -4 }, { 15479, 10, -4 }, { -23181, 10, -4 }, { -586, 10, -3 }, { -4521, 10, -4 }, { 479, 10, -4 }, { 15479, 10, -4 }, { 15721, 10, -4 }, { -19521, 10, -4 }, { -19521, 10, -4 }, { 479, 10, -4 }, { 10479, 10, -4 }, { -4521, 10, -4 }, { -4521, 10, -4 }, { 10479, 10, -4 }, { 15826, 10, -4 }, { -4867, 10, -4 }, { 10687, 10, -4 }, { 271, 10, -4 }, { -14521, 10, -4 }, { 479, 10, -4 }, { -14521, 10, -4 }, { -19521, 10, -4 }, { -4521, 10, -4 }, { -14521, 10, -4 }, { -9521, 10, -4 }, { 25721, 10, -4 }, { -13588, 10, -4 }, { -6157, 10, -4 }, { 2504, 10, -4 }, { 21679, 10, -4 }, { 22026, 10, -4 }, { -11067, 10, -4 }, { -17621, 10, -4 }, { 6679, 10, -4 }, { -25721, 10, -4 }, { -1421, 10, -4 }, { 12642, 10, -4 }, { -25721, 10, -4 }, { -25721, 10, -4 }, { 25697, 10, -4 }, { 31921, 10, -4 }, { 25745, 10, -4 }, { -19653, 10, -4 }, { -6805, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 10, 10, 11, 11, 15, 15, 15, 16, 18, 18, 20, 21, 22, 24, 25, 26, 26, 30, 32, 33 }, aid2 { 30, 34, 17, 19, 16, 19, 16, 17, 21, 20, 24, 25, 22, 23, 23, 27, 28, 27, 28, 32, 33, 34 } } } } } }, 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 { 914, 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 4 }, { 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 '00000371C07BB9006400000000000000000000000001200000003C60 80000000000000B1D000001F06104000000C0A81D82C33C183C0000A8C0225525070C30190250F 104888990866C888203AE1D7D1842188689522E8C9E71889009E08008000040200001001000008 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 "1-[(5-chloro-2-thienyl)sulfonyl]-3-[4-[6-fluoro-7-(methyla mino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea" }, { 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 "1-[(5-chloro-2-thiophenyl)sulfonyl]-3-[4-[6-fluoro-7-(meth ylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea" }, { 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 "1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-fluoro-7-(methyl amino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea" }, { 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 "1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-fluoro-7-(methyl amino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea" }, { 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 "1-(5-chloranylthiophen-2-yl)sulfonyl-3-[4-[6-fluoranyl-7-( methylamino)-2,4-bis(oxidanylidene)-1H-quinazolin-3-yl]phenyl]urea" }, { 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 "1-[(5-chloro-2-thienyl)sulfonyl]-3-[4-[6-fluoro-2,4-diketo -7-(methylamino)-1H-quinazolin-3-yl]phenyl]urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H15ClFN5O5S2/c1-23-15-9-14-12(8-13(15)22)18(28 )27(20(30)25-14)11-4-2-10(3-5-11)24-19(29)26-34(31,32)17-7-6-16(21)33-17/h2-9, 23H,1H3,(H,25,30)(H2,24,26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LGSDFTPAICUONK-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 { 39, 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 "523.0187168" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H15ClFN5O5S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "523.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CNC1=C(C=C2C(=C1)NC(=O)N(C2=O)C3=CC=C(C=C3)NC(=O)NS(=O)(=O )C4=CC=C(S4)Cl)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CNC1=C(C=C2C(=C1)NC(=O)N(C2=O)C3=CC=C(C=C3)NC(=O)NS(=O)(=O )C4=CC=C(S4)Cl)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 { 173, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "523.0187168" } }, count { heavy-atom 34, 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 } } }