PC-Compounds ::= { { id { id cid 55630228 }, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 5, 5, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 32 }, aid2 { 3, 4, 9, 23, 6, 7, 10, 24, 24, 31, 33, 15, 16, 18, 19, 30, 33, 62, 13, 14, 17, 34, 15, 35, 36, 16, 37, 38, 39, 40, 41, 42, 43, 44, 45, 20, 46, 47, 21, 48, 49, 22, 50, 51, 22, 52, 53, 54, 55, 25, 26, 27, 28, 56, 29, 57, 32, 58, 30, 59, 30, 60, 32, 33, 61 }, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 61239, 10, -4 }, { 41701, 10, -4 }, { 71239, 10, -4 }, { 51239, 10, -4 }, { 44489, 10, -4 }, { 49791, 10, -4 }, { 33611, 10, -4 }, { 43918, 10, -4 }, { 61239, 10, -4 }, { 35823, 10, -4 }, { 61239, 10, -4 }, { 61239, 10, -4 }, { 69899, 10, -4 }, { 52579, 10, -4 }, { 69899, 10, -4 }, { 52579, 10, -4 }, { 61239, 10, -4 }, { 25878, 10, -4 }, { 3989, 10, -3 }, { 2, 10, 0 }, { 34013, 10, -4 }, { 24067, 10, -4 }, { 61239, 10, -4 }, { 47579, 10, -4 }, { 69899, 10, -4 }, { 52579, 10, -4 }, { 57579, 10, -4 }, { 69899, 10, -4 }, { 52579, 10, -4 }, { 61239, 10, -4 }, { 52579, 10, -4 }, { 60669, 10, -4 }, { 52579, 10, -4 }, { 66608, 10, -4 }, { 76005, 10, -4 }, { 7202, 10, -3 }, { 50458, 10, -4 }, { 46473, 10, -4 }, { 7202, 10, -3 }, { 76005, 10, -4 }, { 46473, 10, -4 }, { 50458, 10, -4 }, { 67439, 10, -4 }, { 61239, 10, -4 }, { 55039, 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 }, { 75269, 10, -4 }, { 47209, 10, -4 }, { 61223, 10, -4 }, { 75269, 10, -4 }, { 47209, 10, -4 }, { 66566, 10, -4 }, { 66608, 10, -4 } }, y { { 31897, 10, -4 }, { -46581, 10, -4 }, { 31897, 10, -4 }, { 31897, 10, -4 }, { -28981, 10, -4 }, { -52459, 10, -4 }, { -40704, 10, -4 }, { -8103, 10, -4 }, { 41897, 10, -4 }, { -54672, 10, -4 }, { -8103, 10, -4 }, { 61897, 10, -4 }, { 56897, 10, -4 }, { 56897, 10, -4 }, { 46897, 10, -4 }, { 46897, 10, -4 }, { 71897, 10, -4 }, { -53626, 10, -4 }, { -63807, 10, -4 }, { -61716, 10, -4 }, { -71897, 10, -4 }, { -70852, 10, -4 }, { 21897, 10, -4 }, { -38491, 10, -4 }, { 16897, 10, -4 }, { 16897, 10, -4 }, { -38491, 10, -4 }, { 6897, 10, -4 }, { 6897, 10, -4 }, { 1897, 10, -4 }, { -23103, 10, -4 }, { -28981, 10, -4 }, { -13103, 10, -4 }, { 64997, 10, -4 }, { 55821, 10, -4 }, { 62723, 10, -4 }, { 62723, 10, -4 }, { 55821, 10, -4 }, { 41071, 10, -4 }, { 47974, 10, -4 }, { 47974, 10, -4 }, { 41071, 10, -4 }, { 71897, 10, -4 }, { 78097, 10, -4 }, { 71897, 10, -4 }, { -47666, 10, -4 }, { -50908, 10, -4 }, { -68267, 10, -4 }, { -6034, 10, -3 }, { -57256, 10, -4 }, { -65183, 10, -4 }, { -77857, 10, -4 }, { -74615, 10, -4 }, { -72352, 10, -4 }, { -77037, 10, -4 }, { 19997, 10, -4 }, { 19997, 10, -4 }, { -43507, 10, -4 }, { 3797, 10, -4 }, { 3797, 10, -4 }, { -27065, 10, -4 }, { -11203, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 23, 23, 24, 25, 26, 27, 28, 29, 31 }, aid2 { 24, 31, 25, 26, 27, 28, 29, 32, 30, 30, 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 { 876, 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 '00000371E07B38006000000000000000000000000001200000003C58 8000000000000001C000001E04104000000D0CC1D00432C582C004428800A5525072C208102522 00088819CE6CC80E2632C4B5BF873928E4D411D8E9879817020A00040000000000000008000000 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-[(4-methyl-1-piperidyl)sulfonyl]phenyl]-5-(1-piperidy lsulfonyl)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-[4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl]-5-(1-piperi dinylsulfonyl)-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-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-pipe ridin-1-ylsulfonylfuran-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-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-piperidin-1 -ylsulfonylfuran-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-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-piperidin-1 -ylsulfonyl-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-[4-(4-methylpiperidino)sulfonylphenyl]-5-piperidinosulfo nyl-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/C22H29N3O6S2/c1-17-11-15-25(16-12-17)32(27,28)19- 7-5-18(6-8-19)23-22(26)20-9-10-21(31-20)33(29,30)24-13-3-2-4-14-24/h5-10,17H,2 -4,11-16H2,1H3,(H,23,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DWILPFCAFLWGEJ-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 { 29, 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 "495.14977800" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H29N3O6S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "495.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(O3)S(=O)(=O )N4CCCCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(O3)S(=O)(=O )N4CCCCC4" }, { 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 "495.14977800" } }, 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 } } }