PC-Compounds ::= { { id { id cid 56084003 }, 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 }, element { s, s, o, o, o, o, o, o, n, n, c, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 27, 27, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 7, 8, 10, 29, 29, 33, 19, 20, 23, 26, 30, 28, 30, 14, 23, 53, 21, 22, 12, 13, 14, 16, 19, 34, 35, 20, 36, 37, 38, 39, 17, 18, 23, 40, 24, 25, 21, 41, 42, 22, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 26, 54, 27, 55, 28, 28, 56, 31, 57, 58, 32, 59, 33, 60, 61 }, order { double, double, single, single, 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, double, 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, 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 }, conformers { { x { { 44487, 10, -4 }, { 26691, 10, -4 }, { 77788, 10, -4 }, { 87788, 10, -4 }, { 123231, 10, -4 }, { 123231, 10, -4 }, { 49487, 10, -4 }, { 39487, 10, -4 }, { 79128, 10, -4 }, { 53147, 10, -4 }, { 87788, 10, -4 }, { 77788, 10, -4 }, { 92788, 10, -4 }, { 87788, 10, -4 }, { 70468, 10, -4 }, { 96448, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 72788, 10, -4 }, { 87788, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 79128, 10, -4 }, { 105109, 10, -4 }, { 96448, 10, -4 }, { 113769, 10, -4 }, { 105109, 10, -4 }, { 113769, 10, -4 }, { 35827, 10, -4 }, { 129067, 10, -4 }, { 34782, 10, -4 }, { 25, 10, -1 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 78865, 10, -4 }, { 97538, 10, -4 }, { 97538, 10, -4 }, { 89909, 10, -4 }, { 93894, 10, -4 }, { 70468, 10, -4 }, { 72588, 10, -4 }, { 76574, 10, -4 }, { 65793, 10, -4 }, { 57822, 10, -4 }, { 68039, 10, -4 }, { 68039, 10, -4 }, { 93614, 10, -4 }, { 86712, 10, -4 }, { 57822, 10, -4 }, { 65793, 10, -4 }, { 51027, 10, -4 }, { 47042, 10, -4 }, { 73759, 10, -4 }, { 105109, 10, -4 }, { 91079, 10, -4 }, { 105109, 10, -4 }, { 133676, 10, -4 }, { 133676, 10, -4 }, { 39389, 10, -4 }, { 22478, 10, -4 }, { 13834, 10, -4 } }, y { { -22648, 10, -4 }, { -23581, 10, -4 }, { 39672, 10, -4 }, { -7648, 10, -4 }, { 20399, 10, -4 }, { 4305, 10, -4 }, { -31308, 10, -4 }, { -13988, 10, -4 }, { 7352, 10, -4 }, { -17648, 10, -4 }, { 22352, 10, -4 }, { 22352, 10, -4 }, { 31012, 10, -4 }, { 12352, 10, -4 }, { -7648, 10, -4 }, { 17352, 10, -4 }, { -17648, 10, -4 }, { -2648, 10, -4 }, { 31012, 10, -4 }, { 39672, 10, -4 }, { -22648, 10, -4 }, { -7648, 10, -4 }, { -2648, 10, -4 }, { 22352, 10, -4 }, { 7352, 10, -4 }, { 17352, 10, -4 }, { 2352, 10, -4 }, { 7352, 10, -4 }, { -27648, 10, -4 }, { 12352, 10, -4 }, { -37593, 10, -4 }, { -39672, 10, -4 }, { -31012, 10, -4 }, { 20231, 10, -4 }, { 16246, 10, -4 }, { 27027, 10, -4 }, { 34998, 10, -4 }, { 6526, 10, -4 }, { 13429, 10, -4 }, { -1448, 10, -4 }, { -23474, 10, -4 }, { -16572, 10, -4 }, { 2101, 10, -4 }, { 2101, 10, -4 }, { 34998, 10, -4 }, { 27027, 10, -4 }, { 41793, 10, -4 }, { 45778, 10, -4 }, { -27398, 10, -4 }, { -27398, 10, -4 }, { -1822, 10, -4 }, { -8725, 10, -4 }, { 10452, 10, -4 }, { 28552, 10, -4 }, { 4252, 10, -4 }, { -3848, 10, -4 }, { 8205, 10, -4 }, { 16499, 10, -4 }, { -41742, 10, -4 }, { -45336, 10, -4 }, { -30364, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 16, 16, 24, 25, 26, 27, 29, 31, 32 }, aid2 { 29, 33, 24, 25, 26, 27, 28, 28, 31, 32, 33 } } } } } }, 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 { 789, 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 '00000371E07B38006000000000000000000000000001224000003C48 8000000000004801C000001E04104000000F04E5D807B00F82C0040A8C02215210704309902028 104888990E88881D2632A4B11BA6302224D611AEA807B4D0F20FA0000100000040004000020000 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-[[4-(1,3-benzodioxol-5-yl)tetrahydropyran-4-yl]methyl]-1 -(2-thienylsulfonyl)piperidine-4-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-(1,3-benzodioxol-5-yl)-4-oxanyl]methyl]-1-thiophen-2 -ylsulfonyl-4-piperidinecarboxamide" }, { 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-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-thi ophen-2-ylsulfonylpiperidine-4-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-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-thiophen-2 -ylsulfonylpiperidine-4-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-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-thiophen-2 -ylsulfonyl-piperidine-4-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-(1,3-benzodioxol-5-yl)tetrahydropyran-4-yl]methyl]-1 -(2-thienylsulfonyl)isonipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H28N2O6S2/c26-22(17-5-9-25(10-6-17)33(27,28)21 -2-1-13-32-21)24-15-23(7-11-29-12-8-23)18-3-4-19-20(14-18)31-16-30-19/h1-4,13- 14,17H,5-12,15-16H2,(H,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CZWDBUKMPVPDSG-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 { 28, 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 "492.13887896" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H28N2O6S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "492.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCC1C(=O)NCC2(CCOCC2)C3=CC4=C(C=C3)OCO4)S(=O)(=O)C5=C C=CS5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCC1C(=O)NCC2(CCOCC2)C3=CC4=C(C=C3)OCO4)S(=O)(=O)C5=C C=CS5" }, { 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 { 131, 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 "492.13887896" } }, 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 } } }