PC-Compounds ::= { { id { id cid 70789486 }, 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, 16, 17, 18, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 4, 5, 7, 11, 25, 27, 32, 19, 12, 33, 19, 25, 43, 20, 26, 23, 25, 14, 15, 13, 20, 19, 21, 17, 34, 18, 35, 17, 18, 22, 36, 37, 38, 26, 39, 40, 41, 42, 24, 27, 28, 29, 44, 45, 30, 46, 31, 47, 32, 48, 32, 49 }, order { double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, 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 { { 118909, 10, -4 }, { 74562, 10, -4 }, { 2, 10, 0 }, { 113909, 10, -4 }, { 123909, 10, -4 }, { 92928, 10, -4 }, { 110249, 10, -4 }, { 84268, 10, -4 }, { 118909, 10, -4 }, { 66472, 10, -4 }, { 127569, 10, -4 }, { 110249, 10, -4 }, { 101588, 10, -4 }, { 127569, 10, -4 }, { 136229, 10, -4 }, { 14489, 10, -3 }, { 136229, 10, -4 }, { 14489, 10, -3 }, { 92928, 10, -4 }, { 118909, 10, -4 }, { 101588, 10, -4 }, { 15355, 10, -3 }, { 59781, 10, -4 }, { 49836, 10, -4 }, { 75608, 10, -4 }, { 110249, 10, -4 }, { 64781, 10, -4 }, { 45768, 10, -4 }, { 43958, 10, -4 }, { 35823, 10, -4 }, { 34013, 10, -4 }, { 29945, 10, -4 }, { 104879, 10, -4 }, { 1222, 10, -2 }, { 136229, 10, -4 }, { 136229, 10, -4 }, { 150259, 10, -4 }, { 124278, 10, -4 }, { 96219, 10, -4 }, { 15665, 10, -3 }, { 158919, 10, -4 }, { 15045, 10, -3 }, { 84268, 10, -4 }, { 110249, 10, -4 }, { 62259, 10, -4 }, { 49413, 10, -4 }, { 4648, 10, -3 }, { 33301, 10, -4 }, { 30368, 10, -4 } }, y { { 75, 10, -2 }, { 2445, 10, -4 }, { -8317, 10, -4 }, { 1616, 10, -3 }, { -116, 10, -3 }, { 25, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -225, 10, -2 }, { -11567, 10, -4 }, { 125, 10, -2 }, { -75, 10, -2 }, { -125, 10, -2 }, { 225, 10, -2 }, { 75, 10, -2 }, { 225, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { -75, 10, -2 }, { -125, 10, -2 }, { -225, 10, -2 }, { 275, 10, -2 }, { -4136, 10, -4 }, { -5181, 10, -4 }, { -75, 10, -2 }, { -275, 10, -2 }, { 4524, 10, -4 }, { -14317, 10, -4 }, { 2909, 10, -4 }, { -15362, 10, -4 }, { 1864, 10, -4 }, { -7272, 10, -4 }, { 56, 10, -2 }, { 256, 10, -2 }, { 13, 10, -2 }, { 337, 10, -2 }, { 94, 10, -2 }, { -94, 10, -2 }, { -256, 10, -2 }, { 22131, 10, -4 }, { 306, 10, -2 }, { 32869, 10, -4 }, { -187, 10, -2 }, { -337, 10, -2 }, { 10188, 10, -4 }, { -19333, 10, -4 }, { 8573, 10, -4 }, { -21026, 10, -4 }, { 688, 10, -3 } }, 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, 12, 13, 14, 15, 16, 16, 21, 23, 24, 24, 28, 29, 30, 31 }, aid2 { 25, 27, 20, 26, 23, 25, 14, 15, 13, 20, 21, 17, 18, 17, 18, 26, 27, 28, 29, 30, 31, 32, 32 } } } } } }, 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 { 734, 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 3909D83D3874D88860FAE0DD91942188689102C8C9E71480800E10000000000000002000000000 000000000000000000'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 "N-[4-(4-fluorophenyl)thiazol-2-yl]-3-(p-tolylsulfonylamino )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 "N-[4-(4-fluorophenyl)-2-thiazolyl]-3-[(4-methylphenyl)sulf onylamino]-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 "N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-[(4-methy lphenyl)sulfonylamino]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 "N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-[(4-methylphenyl )sulfonylamino]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 "N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-[(4-methylphenyl )sulfonylamino]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 "N-[4-(4-fluorophenyl)thiazol-2-yl]-3-(tosylamino)isonicoti namide" }, { 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/c1-14-2-8-17(9-3-14)32(29,30)27-19- 12-24-11-10-18(19)21(28)26-22-25-20(13-31-22)15-4-6-16(23)7-5-15/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 "XSTJLSPVZKHUSW-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=CC=C(C=C1)S(=O)(=O)NC2=C(C=CN=C2)C(=O)NC3=NC(=CS3)C4=C C=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 "CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C=CN=C2)C(=O)NC3=NC(=CS3)C4=C C=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 { 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 } } }