PC-Compounds ::= { { id { id cid 60159691 }, 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 }, element { s, o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 22, 24, 25, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 3, 4, 8, 11, 13, 25, 15, 28, 10, 27, 23, 12, 30, 23, 24, 38, 24, 13, 14, 16, 17, 18, 15, 31, 20, 21, 32, 22, 33, 20, 34, 21, 22, 23, 35, 36, 37, 26, 39, 40, 41, 27, 42, 29, 43, 44, 45, 46, 47, 48 }, order { double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { 45981, 10, -4 }, { 2866, 10, -3 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 63301, 10, -4 }, { 105109, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 98418, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 2, 10, 0 }, { 90327, 10, -4 }, { 100109, 10, -4 }, { 63301, 10, -4 }, { 104176, 10, -4 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 63301, 10, -4 }, { 49272, 10, -4 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 75252, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 8572, 10, -3 }, { 57101, 10, -4 }, { 63301, 10, -4 }, { 69501, 10, -4 }, { 10984, 10, -3 }, { 106698, 10, -4 }, { 98512, 10, -4 } }, y { { -1308, 10, -3 }, { -2308, 10, -3 }, { -1308, 10, -3 }, { -1308, 10, -3 }, { -4308, 10, -3 }, { 35284, 10, -4 }, { 1192, 10, -3 }, { -308, 10, -3 }, { 2692, 10, -3 }, { 27853, 10, -4 }, { -2308, 10, -3 }, { 192, 10, -3 }, { -2808, 10, -3 }, { -2808, 10, -3 }, { -3808, 10, -3 }, { -308, 10, -3 }, { 1192, 10, -3 }, { -3808, 10, -3 }, { 1192, 10, -3 }, { -4308, 10, -3 }, { 192, 10, -3 }, { 1692, 10, -3 }, { 1692, 10, -3 }, { 3192, 10, -3 }, { -2808, 10, -3 }, { 41865, 10, -4 }, { 43944, 10, -4 }, { -5308, 10, -3 }, { 5308, 10, -3 }, { 2, 10, -3 }, { -2498, 10, -3 }, { -928, 10, -3 }, { 1502, 10, -3 }, { -4118, 10, -3 }, { -4928, 10, -3 }, { -118, 10, -3 }, { 2312, 10, -3 }, { 3002, 10, -3 }, { -2271, 10, -3 }, { -3118, 10, -3 }, { -33449, 10, -4 }, { 46014, 10, -4 }, { -5308, 10, -3 }, { -5928, 10, -3 }, { -5308, 10, -3 }, { 50558, 10, -4 }, { 58744, 10, -4 }, { 55602, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 10, 11, 11, 12, 12, 13, 14, 15, 16, 17, 18, 19, 19, 24, 26 }, aid2 { 10, 27, 24, 13, 14, 16, 17, 18, 15, 20, 21, 22, 20, 21, 22, 26, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 647, 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 '00000371E07B38004000000000000000000000000001600000003060 0000000000000001D000001E04144000000C0C81DA0233F792D00402A902A7727270C208102522 0029983B366CDA8C263AC4BD9B8431A866D51BC8E9C7D8C9009E09000004000020001200000800 004000000000000000'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 "4-[(2,5-dimethoxyphenyl)sulfonylamino]-N-(5-methylisoxazol -3-yl)benzamide" }, { 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 "4-[(2,5-dimethoxyphenyl)sulfonylamino]-N-(5-methyl-3-isoxa zolyl)benzamide" }, { 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 "4-[(2,5-dimethoxyphenyl)sulfonylamino]-N-(5-methyl- 1,2-oxazol-3-yl)benzamide" }, { 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 "4-[(2,5-dimethoxyphenyl)sulfonylamino]-N-(5-methyl-1,2-oxa zol-3-yl)benzamide" }, { 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 "4-[(2,5-dimethoxyphenyl)sulfonylamino]-N-(5-methyl-1,2-oxa zol-3-yl)benzamide" }, { 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 "4-[(2,5-dimethoxyphenyl)sulfonylamino]-N-(5-methylisoxazol -3-yl)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H19N3O6S/c1-12-10-18(21-28-12)20-19(23)13-4-6- 14(7-5-13)22-29(24,25)17-11-15(26-2)8-9-16(17)27-3/h4-11,22H,1-3H3,(H,20,21,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QIOOMHVSVIEIKJ-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 { 24, 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 "417.09945651" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H19N3O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "417.4" }, { 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(=NO1)NC(=O)C2=CC=C(C=C2)NS(=O)(=O)C3=C(C=CC(=C3)OC) 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(=NO1)NC(=O)C2=CC=C(C=C2)NS(=O)(=O)C3=C(C=CC(=C3)OC) 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 { 128, 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 "417.09945651" } }, count { heavy-atom 29, 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 } } }