PC-Compounds ::= { { id { id cid 22518156 }, 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 }, 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, 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, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 19, 20, 20, 20, 21, 21, 21, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 3, 4, 7, 18, 18, 22, 24, 27, 23, 11, 12, 9, 18, 22, 22, 23, 42, 13, 14, 17, 28, 29, 15, 20, 19, 30, 16, 31, 19, 21, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 24, 25, 26, 43, 27, 44, 45 }, order { double, double, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 45981, 10, -4 }, { 55686, 10, -4 }, { 40981, 10, -4 }, { 50981, 10, -4 }, { 93329, 10, -4 }, { 85358, 10, -4 }, { 3732, 10, -3 }, { 63776, 10, -4 }, { 70468, 10, -4 }, { 69535, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 65468, 10, -4 }, { 7948, 10, -3 }, { 83548, 10, -4 }, { 78548, 10, -4 }, { 85239, 10, -4 }, { 94374, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 5135, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 65891, 10, -4 }, { 72382, 10, -4 }, { 8395, 10, -3 }, { 99744, 10, -4 } }, y { { -3716, 10, -4 }, { 11229, 10, -4 }, { 4944, 10, -4 }, { -12376, 10, -4 }, { 34704, 10, -4 }, { 15399, 10, -4 }, { -8716, 10, -4 }, { -2783, 10, -4 }, { 4648, 10, -4 }, { 22444, 10, -4 }, { -18716, 10, -4 }, { -3716, 10, -4 }, { -23716, 10, -4 }, { -23716, 10, -4 }, { -33716, 10, -4 }, { -38716, 10, -4 }, { 6284, 10, -4 }, { 1284, 10, -4 }, { -33716, 10, -4 }, { -18716, 10, -4 }, { -48716, 10, -4 }, { 13308, 10, -4 }, { 23489, 10, -4 }, { 32624, 10, -4 }, { 41285, 10, -4 }, { 48716, 10, -4 }, { 44649, 10, -4 }, { -264, 10, -3 }, { -9542, 10, -4 }, { -20616, 10, -4 }, { -36816, 10, -4 }, { 6284, 10, -4 }, { 12484, 10, -4 }, { 6284, 10, -4 }, { -36816, 10, -4 }, { -13347, 10, -4 }, { -15616, 10, -4 }, { -24086, 10, -4 }, { -48716, 10, -4 }, { -54916, 10, -4 }, { -48716, 10, -4 }, { 2746, 10, -3 }, { 41933, 10, -4 }, { 54781, 10, -4 }, { 47749, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 5, 8, 8, 9, 11, 11, 13, 14, 15, 16, 24, 25, 26 }, aid2 { 18, 22, 24, 27, 9, 18, 22, 13, 14, 15, 19, 16, 19, 25, 26, 27 } } } } } }, 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 { 627, 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 1 }, { 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 '00000371E07BB8006000000000000000000000000001624000003000 0000000000000001F000001E04184000000C0CE1980633D482C0044AAE02AD52F0729A09026522 090D8801CE6CC88E2632C4BDBF873928F4C113D8E9879897420E08000200000200001000040000 040000000000000000'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-[5-[(2,4-dimethylphenyl)-ethyl-sulfamoyl]-1,3,4-thiadiaz ol-2-yl]furan-2-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-[5-[(2,4-dimethylphenyl)-ethylsulfamoyl]-1,3,4-thiadiazo l-2-yl]-2-furancarboxamide" }, { 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-[5-[(2,4-dimethylphenyl)-ethylsulfamoyl]-1,3,4-th iadiazol-2-yl]furan-2-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-[5-[(2,4-dimethylphenyl)-ethylsulfamoyl]-1,3,4-thiadiazo l-2-yl]furan-2-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-[5-[(2,4-dimethylphenyl)-ethyl-sulfamoyl]-1,3,4-thiadiaz ol-2-yl]furan-2-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-[5-[(2,4-dimethylphenyl)-ethyl-sulfamoyl]-1,3,4-thiadiaz ol-2-yl]-2-furamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H18N4O4S2/c1-4-21(13-8-7-11(2)10-12(13)3)27(23 ,24)17-20-19-16(26-17)18-15(22)14-6-5-9-25-14/h5-10H,4H2,1-3H3,(H,18,19,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VFIXBSQUAVVLIT-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 { 31, 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 "406.07694742" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H18N4O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "406.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(C1=C(C=C(C=C1)C)C)S(=O)(=O)C2=NN=C(S2)NC(=O)C3=CC=CO3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(C1=C(C=C(C=C1)C)C)S(=O)(=O)C2=NN=C(S2)NC(=O)C3=CC=CO3" }, { 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 { 142, 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 "406.07694742" } }, count { heavy-atom 27, 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 } } }