PC-Compounds ::= { { id { id cid 70789556 }, 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 }, 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, 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, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 4, 5, 7, 12, 23, 26, 24, 16, 11, 32, 16, 23, 37, 17, 25, 19, 23, 13, 17, 14, 15, 16, 18, 21, 33, 22, 34, 35, 25, 36, 20, 26, 27, 28, 24, 38, 24, 39, 40, 41, 29, 42, 30, 43, 31, 44, 31, 45, 46 }, 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, single, double, single, single, double, double, single, double, single, single, single, 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 }, conformers { { x { { 108964, 10, -4 }, { 64617, 10, -4 }, { 143605, 10, -4 }, { 103964, 10, -4 }, { 113964, 10, -4 }, { 82983, 10, -4 }, { 100303, 10, -4 }, { 74323, 10, -4 }, { 108964, 10, -4 }, { 56527, 10, -4 }, { 100303, 10, -4 }, { 117624, 10, -4 }, { 91643, 10, -4 }, { 117624, 10, -4 }, { 126284, 10, -4 }, { 82983, 10, -4 }, { 108964, 10, -4 }, { 91643, 10, -4 }, { 49836, 10, -4 }, { 3989, 10, -3 }, { 126284, 10, -4 }, { 134944, 10, -4 }, { 65662, 10, -4 }, { 134944, 10, -4 }, { 100303, 10, -4 }, { 54836, 10, -4 }, { 34013, 10, -4 }, { 35823, 10, -4 }, { 24067, 10, -4 }, { 25878, 10, -4 }, { 2, 10, 0 }, { 94934, 10, -4 }, { 112255, 10, -4 }, { 126284, 10, -4 }, { 114333, 10, -4 }, { 86274, 10, -4 }, { 74323, 10, -4 }, { 126284, 10, -4 }, { 140314, 10, -4 }, { 100303, 10, -4 }, { 52314, 10, -4 }, { 36534, 10, -4 }, { 39467, 10, -4 }, { 20423, 10, -4 }, { 23356, 10, -4 }, { 13834, 10, -4 } }, y { { 75, 10, -2 }, { 2445, 10, -4 }, { 275, 10, -2 }, { 1616, 10, -3 }, { -116, 10, -3 }, { 25, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -225, 10, -2 }, { -11567, 10, -4 }, { -75, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { 225, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { -125, 10, -2 }, { -225, 10, -2 }, { -4136, 10, -4 }, { -5181, 10, -4 }, { 275, 10, -2 }, { 125, 10, -2 }, { -75, 10, -2 }, { 225, 10, -2 }, { -275, 10, -2 }, { 4524, 10, -4 }, { 2909, 10, -4 }, { -14317, 10, -4 }, { 1864, 10, -4 }, { -15362, 10, -4 }, { -7272, 10, -4 }, { 56, 10, -2 }, { 256, 10, -2 }, { 13, 10, -2 }, { -94, 10, -2 }, { -256, 10, -2 }, { -187, 10, -2 }, { 337, 10, -2 }, { 94, 10, -2 }, { -337, 10, -2 }, { 10188, 10, -4 }, { 8573, 10, -4 }, { -19333, 10, -4 }, { 688, 10, -3 }, { -21026, 10, -4 }, { -792, 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, 18, 19, 20, 20, 21, 22, 27, 28, 29, 30 }, aid2 { 23, 26, 17, 25, 19, 23, 13, 17, 14, 15, 18, 21, 22, 25, 26, 27, 28, 24, 24, 29, 30, 31, 31 } } } } } }, 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 { 706, 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 '00000371C07BB1006000000000000000000000000001600000003C60 8000000000000001F400001F04104000000C08C5DE0CBDD192C8100AAC0335777470C2F0B9751A 3909D83D3874D88860FAE0DD91942188689102C8C9E71480800E00000000000000000000000000 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 "3-[(4-fluorophenyl)sulfonylamino]-N-(4-phenylthiazol-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-fluorophenyl)sulfonylamino]-N-(4-phenyl-2-thiazolyl) -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-fluorophenyl)sulfonylamino]-N-(4-phenyl-1,3-t hiazol-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-fluorophenyl)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-fluorophenyl)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-fluorophenyl)sulfonylamino]-N-(4-phenylthiazol-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/C21H15FN4O3S2/c22-15-6-8-16(9-7-15)31(28,29)26-18 -12-23-11-10-17(18)20(27)25-21-24-19(13-30-21)14-4-2-1-3-5-14/h1-13,26H,(H,24, 25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WTNFLRQTBIJUMU-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 { 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 "454.05696086" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H15FN4O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "454.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=C(C=NC=C3)NS(=O)(=O)C4=CC =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 "C1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=C(C=NC=C3)NS(=O)(=O)C4=CC =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 "454.05696086" } }, 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 } } }