PC-Compounds ::= { { id { id cid 70789380 }, 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 }, element { s, s, o, 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, c, h, h, h, 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, 5, 6, 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, 24, 24, 24, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 3, 4, 7, 11, 25, 29, 19, 30, 33, 12, 34, 19, 25, 44, 23, 25, 20, 26, 14, 15, 13, 20, 19, 21, 17, 35, 18, 36, 17, 18, 24, 37, 38, 39, 26, 40, 23, 27, 28, 29, 41, 42, 43, 46, 30, 45, 31, 47, 48, 32, 32, 49, 50, 51, 52, 53 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 120719, 10, -4 }, { 76373, 10, -4 }, { 115719, 10, -4 }, { 125719, 10, -4 }, { 94739, 10, -4 }, { 29945, 10, -4 }, { 112059, 10, -4 }, { 86078, 10, -4 }, { 68283, 10, -4 }, { 120719, 10, -4 }, { 12938, 10, -3 }, { 112059, 10, -4 }, { 103399, 10, -4 }, { 12938, 10, -3 }, { 13804, 10, -3 }, { 1467, 10, -2 }, { 13804, 10, -3 }, { 1467, 10, -2 }, { 94739, 10, -4 }, { 120719, 10, -4 }, { 103399, 10, -4 }, { 51646, 10, -4 }, { 61591, 10, -4 }, { 15536, 10, -3 }, { 77418, 10, -4 }, { 112059, 10, -4 }, { 45768, 10, -4 }, { 47579, 10, -4 }, { 66591, 10, -4 }, { 35823, 10, -4 }, { 37634, 10, -4 }, { 31756, 10, -4 }, { 2, 10, 0 }, { 10669, 10, -3 }, { 12401, 10, -3 }, { 13804, 10, -3 }, { 13804, 10, -3 }, { 15207, 10, -3 }, { 126089, 10, -4 }, { 98029, 10, -4 }, { 15846, 10, -3 }, { 16073, 10, -3 }, { 15226, 10, -3 }, { 86078, 10, -4 }, { 4829, 10, -3 }, { 112059, 10, -4 }, { 51223, 10, -4 }, { 6407, 10, -3 }, { 35112, 10, -4 }, { 2559, 10, -3 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 } }, y { { 75, 10, -2 }, { 2445, 10, -4 }, { 1616, 10, -3 }, { -116, 10, -3 }, { 25, 10, -2 }, { 9954, 10, -4 }, { 25, 10, -2 }, { -125, 10, -2 }, { -11567, 10, -4 }, { -225, 10, -2 }, { 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 }, { -5181, 10, -4 }, { -4136, 10, -4 }, { 275, 10, -2 }, { -75, 10, -2 }, { -275, 10, -2 }, { 2909, 10, -4 }, { -14317, 10, -4 }, { 4524, 10, -4 }, { 1864, 10, -4 }, { -15362, 10, -4 }, { -7272, 10, -4 }, { 8909, 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 }, { 8573, 10, -4 }, { -337, 10, -2 }, { -19333, 10, -4 }, { 10188, 10, -4 }, { -21026, 10, -4 }, { -792, 10, -3 }, { 15075, 10, -4 }, { 826, 10, -3 }, { 2743, 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, 12, 13, 14, 15, 16, 16, 21, 22, 22, 23, 27, 28, 30, 31 }, aid2 { 25, 29, 23, 25, 20, 26, 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 { 754, 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 7 }, { 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 '00000371E07BB8006000000000000000000000000001600000003C60 8000000000000001F400001E04104000000C0CC5DE06BFD792C8140AAC0335777470C2F8B9753A 3909D83D3E7CD88C66FAE4FD9B9431A86CD113C8E9E7B4C0B00E10000100000000002000020000 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-(3-methoxyphenyl)thiazol-2-yl]-3-(p-tolylsulfonylamin o)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-(3-methoxyphenyl)-2-thiazolyl]-3-[(4-methylphenyl)sul fonylamino]-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-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-[(4-meth ylphenyl)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-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-[(4-methylpheny l)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-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-[(4-methylpheny l)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-(3-methoxyphenyl)thiazol-2-yl]-3-(tosylamino)isonicot inamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H20N4O4S2/c1-15-6-8-18(9-7-15)33(29,30)27-20-1 3-24-11-10-19(20)22(28)26-23-25-21(14-32-23)16-4-3-5-17(12-16)31-2/h3-14,27H,1 -2H3,(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 "IEGHGIFTMBLHBX-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 { 41, 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 "480.09259748" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H20N4O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "480.6" }, { 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(=CC=C4)OC" }, { 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(=CC=C4)OC" }, { 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 { 147, 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 "480.09259748" } }, count { heavy-atom 33, 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 } } }