PC-Compounds ::= { { id { id cid 55630498 }, 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 }, element { s, 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, h, h, h, 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, 2, 2, 5, 5, 6, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 3, 4, 9, 17, 7, 8, 11, 22, 17, 19, 21, 12, 13, 21, 23, 42, 28, 29, 14, 30, 31, 15, 32, 33, 16, 34, 35, 16, 36, 37, 38, 39, 18, 20, 40, 20, 21, 41, 24, 25, 26, 27, 26, 43, 27, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, order { double, double, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, double, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 41701, 10, -4 }, { 61239, 10, -4 }, { 49791, 10, -4 }, { 33611, 10, -4 }, { 44489, 10, -4 }, { 43918, 10, -4 }, { 71239, 10, -4 }, { 51239, 10, -4 }, { 35823, 10, -4 }, { 61239, 10, -4 }, { 61239, 10, -4 }, { 25878, 10, -4 }, { 3989, 10, -3 }, { 2, 10, 0 }, { 34013, 10, -4 }, { 24067, 10, -4 }, { 47579, 10, -4 }, { 57579, 10, -4 }, { 52579, 10, -4 }, { 60669, 10, -4 }, { 52579, 10, -4 }, { 61239, 10, -4 }, { 61239, 10, -4 }, { 69899, 10, -4 }, { 52579, 10, -4 }, { 69899, 10, -4 }, { 52579, 10, -4 }, { 69899, 10, -4 }, { 52579, 10, -4 }, { 27587, 10, -4 }, { 20305, 10, -4 }, { 44197, 10, -4 }, { 4503, 10, -3 }, { 15693, 10, -4 }, { 1486, 10, -3 }, { 32304, 10, -4 }, { 39585, 10, -4 }, { 18052, 10, -4 }, { 245, 10, -2 }, { 61223, 10, -4 }, { 66566, 10, -4 }, { 66608, 10, -4 }, { 75269, 10, -4 }, { 47209, 10, -4 }, { 75269, 10, -4 }, { 47209, 10, -4 }, { 72999, 10, -4 }, { 75269, 10, -4 }, { 66799, 10, -4 }, { 55679, 10, -4 }, { 47209, 10, -4 }, { 49479, 10, -4 } }, y { { -34081, 10, -4 }, { 44397, 10, -4 }, { -39959, 10, -4 }, { -28204, 10, -4 }, { -16481, 10, -4 }, { 4397, 10, -4 }, { 44397, 10, -4 }, { 44397, 10, -4 }, { -42172, 10, -4 }, { 4397, 10, -4 }, { 54397, 10, -4 }, { -41126, 10, -4 }, { -51307, 10, -4 }, { -49216, 10, -4 }, { -59397, 10, -4 }, { -58352, 10, -4 }, { -25991, 10, -4 }, { -25991, 10, -4 }, { -10603, 10, -4 }, { -16481, 10, -4 }, { -603, 10, -4 }, { 34397, 10, -4 }, { 14397, 10, -4 }, { 29397, 10, -4 }, { 29397, 10, -4 }, { 19397, 10, -4 }, { 19397, 10, -4 }, { 59397, 10, -4 }, { 59397, 10, -4 }, { -35166, 10, -4 }, { -38408, 10, -4 }, { -55767, 10, -4 }, { -4784, 10, -3 }, { -44756, 10, -4 }, { -52683, 10, -4 }, { -65357, 10, -4 }, { -62115, 10, -4 }, { -59852, 10, -4 }, { -64537, 10, -4 }, { -31007, 10, -4 }, { -14565, 10, -4 }, { 1297, 10, -4 }, { 32497, 10, -4 }, { 32497, 10, -4 }, { 16297, 10, -4 }, { 16297, 10, -4 }, { 54028, 10, -4 }, { 62497, 10, -4 }, { 64767, 10, -4 }, { 64767, 10, -4 }, { 62497, 10, -4 }, { 54028, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 17, 18, 19, 22, 22, 23, 23, 24, 25 }, aid2 { 17, 19, 18, 20, 20, 24, 25, 26, 27, 26, 27 } } } } } }, 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 { 773, 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 '00000371E07B38006000000000000000000000000001200000003C40 0000000000000001C000001E0410400000080CC1D00432C582C004428800A5525072C208102522 00088819CE6CC80E2632C4B5BF873928E4D411D8E9879817020000040000000000000008000000 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-(dimethylsulfamoyl)phenyl]-5-(1-piperidylsulfonyl)fur an-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-[4-(dimethylsulfamoyl)phenyl]-5-(1-piperidinylsulfonyl)- 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-[4-(dimethylsulfamoyl)phenyl]-5-piperidin-1-ylsul fonylfuran-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-[4-(dimethylsulfamoyl)phenyl]-5-piperidin-1-ylsulfonylfu ran-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-[4-(dimethylsulfamoyl)phenyl]-5-piperidin-1-ylsulfonyl-f uran-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-[4-(dimethylsulfamoyl)phenyl]-5-piperidinosulfonyl-2-fur amide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H23N3O6S2/c1-20(2)28(23,24)15-8-6-14(7-9-15)19 -18(22)16-10-11-17(27-16)29(25,26)21-12-4-3-5-13-21/h6-11H,3-5,12-13H2,1-2H3,( H,19,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LEJPCQJVIFAWNM-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 { 16, 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 "441.10282781" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H23N3O6S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "441.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(O2)S(=O)(=O)N3CCC CC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(O2)S(=O)(=O)N3CCC CC3" }, { 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 { 134, 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 "441.10282781" } }, 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 } } }