PC-Compounds ::= { { id { id cid 32288451 }, 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 }, element { s, s, o, o, o, o, o, n, n, 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, 3, 3, 4, 4, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 5, 6, 8, 12, 12, 18, 15, 23, 17, 23, 24, 10, 14, 22, 24, 40, 11, 26, 27, 13, 16, 19, 15, 28, 29, 30, 31, 17, 20, 32, 20, 21, 22, 21, 33, 34, 35, 36, 37, 38, 39, 25, 41, 42, 43 }, order { double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, 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 }, conformers { { x { { 67512, 10, -4 }, { 57807, 10, -4 }, { 120276, 10, -4 }, { 120276, 10, -4 }, { 62512, 10, -4 }, { 72512, 10, -4 }, { 35823, 10, -4 }, { 76172, 10, -4 }, { 34013, 10, -4 }, { 84833, 10, -4 }, { 93493, 10, -4 }, { 58852, 10, -4 }, { 102153, 10, -4 }, { 76172, 10, -4 }, { 110813, 10, -4 }, { 93493, 10, -4 }, { 110813, 10, -4 }, { 48025, 10, -4 }, { 49716, 10, -4 }, { 102153, 10, -4 }, { 43025, 10, -4 }, { 43958, 10, -4 }, { 126112, 10, -4 }, { 29945, 10, -4 }, { 2, 10, 0 }, { 88818, 10, -4 }, { 80847, 10, -4 }, { 102153, 10, -4 }, { 69972, 10, -4 }, { 76172, 10, -4 }, { 82372, 10, -4 }, { 88124, 10, -4 }, { 48427, 10, -4 }, { 102153, 10, -4 }, { 36859, 10, -4 }, { 49974, 10, -4 }, { 43525, 10, -4 }, { 13072, 10, -3 }, { 13072, 10, -3 }, { 30368, 10, -4 }, { 20648, 10, -4 }, { 13834, 10, -4 }, { 19352, 10, -4 } }, y { { -12215, 10, -4 }, { 273, 10, -3 }, { -14168, 10, -4 }, { -30263, 10, -4 }, { -20876, 10, -4 }, { -3555, 10, -4 }, { 32215, 10, -4 }, { -17215, 10, -4 }, { 1499, 10, -3 }, { -12215, 10, -4 }, { -17215, 10, -4 }, { -7215, 10, -4 }, { -12215, 10, -4 }, { -27215, 10, -4 }, { -17215, 10, -4 }, { -27215, 10, -4 }, { -27215, 10, -4 }, { 4809, 10, -4 }, { -11283, 10, -4 }, { -32215, 10, -4 }, { -3851, 10, -4 }, { 13944, 10, -4 }, { -22215, 10, -4 }, { 24125, 10, -4 }, { 2517, 10, -3 }, { -7466, 10, -4 }, { -7466, 10, -4 }, { -6015, 10, -4 }, { -27215, 10, -4 }, { -33415, 10, -4 }, { -27215, 10, -4 }, { -30315, 10, -4 }, { -17347, 10, -4 }, { -38415, 10, -4 }, { -4499, 10, -4 }, { 15444, 10, -4 }, { 20129, 10, -4 }, { -26363, 10, -4 }, { -18068, 10, -4 }, { 9974, 10, -4 }, { 31336, 10, -4 }, { 25819, 10, -4 }, { 19004, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 11, 11, 12, 13, 15, 16, 17, 18, 19 }, aid2 { 12, 18, 13, 16, 19, 15, 17, 20, 20, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2009.05.18" }, 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 { 58, 10, 1 } }, { 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 7 }, { 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 '00000371E07B38006000000000000000000000000001224000003000 0000000000004801C000001E04104000000C04C1D807320F82C0040A8C0221521070C309902028 104888980E8C881D2622A4B11BA4302A64D611AEA807B0D0120E20000100000040004000020000 008000000000000000'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-[1,3-benzodioxol-5-ylmethyl(methyl)sulfamoyl]-2-thie nyl]methyl]acetamide" }, { 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-[1,3-benzodioxol-5-ylmethyl(methyl)sulfamoyl]-2-thio phenyl]methyl]acetamide" }, { 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-[1,3-benzodioxol-5-ylmethyl(methyl)sulfamoyl] thiophen-2-yl]methyl]acetamide" }, { 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-[1,3-benzodioxol-5-ylmethyl(methyl)sulfamoyl]thiophe n-2-yl]methyl]acetamide" }, { 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-[1,3-benzodioxol-5-ylmethyl(methyl)sulfamoyl]thiophe n-2-yl]methyl]ethanamide" }, { 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-[methyl(piperonyl)sulfamoyl]-2-thienyl]methyl]acetam ide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H18N2O5S2/c1-11(19)17-8-13-4-6-16(24-13)25(20, 21)18(2)9-12-3-5-14-15(7-12)23-10-22-14/h3-7H,8-10H2,1-2H3,(H,17,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LKPBJIACRAUCER-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 { 15, 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 "382.06571403" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H18N2O5S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "382.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NCC1=CC=C(S1)S(=O)(=O)N(C)CC2=CC3=C(C=C2)OCO3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NCC1=CC=C(S1)S(=O)(=O)N(C)CC2=CC3=C(C=C2)OCO3" }, { 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 { 122, 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 "382.06571403" } }, count { heavy-atom 25, 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 } } }