PC-Compounds ::= { { id { id cid 70789499 }, 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 { s, s, f, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 20, 22, 22, 23, 23, 24, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 4, 5, 7, 11, 25, 27, 19, 21, 13, 33, 21, 25, 42, 20, 24, 23, 25, 12, 14, 16, 17, 15, 20, 18, 34, 21, 22, 19, 35, 36, 37, 38, 19, 39, 40, 24, 41, 26, 27, 43, 28, 29, 44, 30, 45, 31, 46, 32, 47, 32, 48, 49 }, order { double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 3732, 10, -3 }, { 47026, 10, -4 }, { 3732, 10, -3 }, { 4732, 10, -3 }, { 2732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 55116, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 61808, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71753, 10, -4 }, { 56808, 10, -4 }, { 77631, 10, -4 }, { 7582, 10, -3 }, { 87576, 10, -4 }, { 85765, 10, -4 }, { 91643, 10, -4 }, { 31951, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 5135, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 31951, 10, -4 }, { 68671, 10, -4 }, { 59329, 10, -4 }, { 75109, 10, -4 }, { 72176, 10, -4 }, { 9122, 10, -3 }, { 88287, 10, -4 }, { 97809, 10, -4 } }, y { { -8512, 10, -4 }, { 46433, 10, -4 }, { -48512, 10, -4 }, { -8512, 10, -4 }, { -8512, 10, -4 }, { 16488, 10, -4 }, { 1488, 10, -4 }, { 31488, 10, -4 }, { 6488, 10, -4 }, { 3242, 10, -3 }, { -18512, 10, -4 }, { -23512, 10, -4 }, { 6488, 10, -4 }, { -23512, 10, -4 }, { 16488, 10, -4 }, { -33512, 10, -4 }, { -18512, 10, -4 }, { -33512, 10, -4 }, { -38512, 10, -4 }, { 1488, 10, -4 }, { 21488, 10, -4 }, { 21488, 10, -4 }, { 39852, 10, -4 }, { 16488, 10, -4 }, { 36488, 10, -4 }, { 38807, 10, -4 }, { 48512, 10, -4 }, { 46897, 10, -4 }, { 29671, 10, -4 }, { 45851, 10, -4 }, { 28626, 10, -4 }, { 36716, 10, -4 }, { 4588, 10, -4 }, { -20412, 10, -4 }, { -36612, 10, -4 }, { -13143, 10, -4 }, { -15412, 10, -4 }, { -23882, 10, -4 }, { -36612, 10, -4 }, { -4712, 10, -4 }, { 27688, 10, -4 }, { 34588, 10, -4 }, { 19588, 10, -4 }, { 54176, 10, -4 }, { 52561, 10, -4 }, { 24655, 10, -4 }, { 50867, 10, -4 }, { 22962, 10, -4 }, { 36068, 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, aromatic }, aid1 { 2, 2, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 16, 18, 22, 23, 26, 26, 28, 29, 30, 31 }, aid2 { 25, 27, 20, 24, 23, 25, 12, 14, 16, 15, 20, 18, 22, 19, 19, 24, 27, 28, 29, 30, 31, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 744, 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 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 2 }, { 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 '00000371E07BB1006000000000000000000000000001600000003C60 8000000000000001F400001F04104000000C08C5DE0CBFD192C8100AAC0335777470C2F0B9751A 3909D83D3874D88860FAE0DD91942188689102C8C9E71480800E00000000000400000000000000 080000000000000000'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 "3-[(4-fluoro-2-methyl-phenyl)sulfonylamino]-N-(4-phenylthi azol-2-yl)pyridine-4-carboxamide" }, { 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 "3-[(4-fluoro-2-methylphenyl)sulfonylamino]-N-(4-phenyl-2-t hiazolyl)-4-pyridinecarboxamide" }, { 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 "3-[(4-fluoro-2-methylphenyl)sulfonylamino]-N-(4-phe nyl-1,3-thiazol-2-yl)pyridine-4-carboxamide" }, { 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 "3-[(4-fluoro-2-methylphenyl)sulfonylamino]-N-(4-phenyl-1,3 -thiazol-2-yl)pyridine-4-carboxamide" }, { 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 "3-[(4-fluoranyl-2-methyl-phenyl)sulfonylamino]-N-(4-phenyl -1,3-thiazol-2-yl)pyridine-4-carboxamide" }, { 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 "3-[(4-fluoro-2-methyl-phenyl)sulfonylamino]-N-(4-phenylthi azol-2-yl)isonicotinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H17FN4O3S2/c1-14-11-16(23)7-8-20(14)32(29,30)2 7-18-12-24-10-9-17(18)21(28)26-22-25-19(13-31-22)15-5-3-2-4-6-15/h2-13,27H,1H3 ,(H,25,26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JQZWCJAJMCPUBA-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 { 43, 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 "468.07261093" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H17FN4O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "468.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=CC(=C1)F)S(=O)(=O)NC2=C(C=CN=C2)C(=O)NC3=NC(=CS3)C 4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=CC(=C1)F)S(=O)(=O)NC2=C(C=CN=C2)C(=O)NC3=NC(=CS3)C 4=CC=CC=C4" }, { 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 { 138, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "468.07261093" } }, 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 } } }