PC-Compounds ::= { { id { id cid 50904125 }, 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 }, element { s, s, f, 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, 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, 3, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33 }, aid2 { 4, 5, 9, 17, 17, 21, 34, 16, 26, 31, 27, 31, 14, 15, 16, 18, 44, 12, 13, 16, 35, 14, 36, 37, 15, 38, 39, 40, 41, 42, 43, 19, 20, 45, 46, 22, 47, 23, 25, 22, 24, 48, 26, 49, 29, 30, 28, 50, 27, 28, 51, 32, 52, 33, 53, 54, 55, 34, 56, 34, 57 }, order { double, double, 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, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, 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, 53, 54, 55, 56, 57 }, conformers { { x { { 57567, 10, -4 }, { 47861, 10, -4 }, { 2181, 10, -3 }, { 52567, 10, -4 }, { 62567, 10, -4 }, { 92208, 10, -4 }, { 144971, 10, -4 }, { 144971, 10, -4 }, { 66227, 10, -4 }, { 100868, 10, -4 }, { 83548, 10, -4 }, { 83548, 10, -4 }, { 74888, 10, -4 }, { 74888, 10, -4 }, { 66227, 10, -4 }, { 92208, 10, -4 }, { 48907, 10, -4 }, { 109528, 10, -4 }, { 39771, 10, -4 }, { 118189, 10, -4 }, { 3808, 10, -3 }, { 3308, 10, -3 }, { 126849, 10, -4 }, { 34013, 10, -4 }, { 118189, 10, -4 }, { 135509, 10, -4 }, { 135509, 10, -4 }, { 126849, 10, -4 }, { 3989, 10, -3 }, { 24067, 10, -4 }, { 150808, 10, -4 }, { 35823, 10, -4 }, { 2, 10, 0 }, { 25878, 10, -4 }, { 83548, 10, -4 }, { 85668, 10, -4 }, { 89654, 10, -4 }, { 78873, 10, -4 }, { 70902, 10, -4 }, { 70902, 10, -4 }, { 78873, 10, -4 }, { 64107, 10, -4 }, { 60121, 10, -4 }, { 100868, 10, -4 }, { 113514, 10, -4 }, { 105543, 10, -4 }, { 38482, 10, -4 }, { 26914, 10, -4 }, { 126849, 10, -4 }, { 112819, 10, -4 }, { 126849, 10, -4 }, { 46056, 10, -4 }, { 20423, 10, -4 }, { 155416, 10, -4 }, { 155416, 10, -4 }, { 39467, 10, -4 }, { 13834, 10, -4 } }, y { { 11783, 10, -4 }, { -3162, 10, -4 }, { -41783, 10, -4 }, { 20443, 10, -4 }, { 3123, 10, -4 }, { 41783, 10, -4 }, { 2983, 10, -3 }, { 13736, 10, -4 }, { 16783, 10, -4 }, { 26783, 10, -4 }, { 26783, 10, -4 }, { 16783, 10, -4 }, { 31783, 10, -4 }, { 11783, 10, -4 }, { 26783, 10, -4 }, { 31783, 10, -4 }, { 6783, 10, -4 }, { 31783, 10, -4 }, { 1085, 10, -3 }, { 26783, 10, -4 }, { -5241, 10, -4 }, { 3419, 10, -4 }, { 31783, 10, -4 }, { -14377, 10, -4 }, { 16783, 10, -4 }, { 26783, 10, -4 }, { 16783, 10, -4 }, { 11783, 10, -4 }, { -22467, 10, -4 }, { -15422, 10, -4 }, { 21783, 10, -4 }, { -31602, 10, -4 }, { -24558, 10, -4 }, { -32648, 10, -4 }, { 32983, 10, -4 }, { 10957, 10, -4 }, { 1786, 10, -3 }, { 36533, 10, -4 }, { 36533, 10, -4 }, { 7034, 10, -4 }, { 7034, 10, -4 }, { 32609, 10, -4 }, { 25706, 10, -4 }, { 20583, 10, -4 }, { 36533, 10, -4 }, { 36533, 10, -4 }, { 16915, 10, -4 }, { 4067, 10, -4 }, { 37983, 10, -4 }, { 13683, 10, -4 }, { 5583, 10, -4 }, { -21819, 10, -4 }, { -10406, 10, -4 }, { 17636, 10, -4 }, { 2593, 10, -3 }, { -36618, 10, -4 }, { -25206, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 17, 19, 20, 20, 21, 23, 24, 24, 25, 26, 27, 29, 30, 32, 33 }, aid2 { 17, 21, 19, 22, 23, 25, 22, 26, 29, 30, 28, 27, 28, 32, 33, 34, 34 } } } } } }, 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 { 809, 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 '00000371E07B39006000000000000000000000000001224000003C60 8000000000004801D000001F04104000000D04C1D80F300F82C0040A8C0221521070C309902028 104888990E8C881D2632A4B11BA4302A64D611AEA807B4D0920E20000100000040004000020000 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-(1,3-benzodioxol-5-ylmethyl)-1-[[5-(4-fluorophenyl)-2-th ienyl]sulfonyl]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-(1,3-benzodioxol-5-ylmethyl)-1-[[5-(4-fluorophenyl)-2-th iophenyl]sulfonyl]-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-(1,3-benzodioxol-5-ylmethyl)-1-[5-(4-fluorophenyl )thiophen-2-yl]sulfonylpiperidine-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-(1,3-benzodioxol-5-ylmethyl)-1-[5-(4-fluorophenyl)thioph en-2-yl]sulfonylpiperidine-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-(1,3-benzodioxol-5-ylmethyl)-1-[5-(4-fluorophenyl)thioph en-2-yl]sulfonyl-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 "1-[[5-(4-fluorophenyl)-2-thienyl]sulfonyl]-N-piperonyl-iso nipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H23FN2O5S2/c25-19-4-2-17(3-5-19)22-7-8-23(33-2 2)34(29,30)27-11-9-18(10-12-27)24(28)26-14-16-1-6-20-21(13-16)32-15-31-20/h1-8 ,13,18H,9-12,14-15H2,(H,26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NQOZMIZASOQNJH-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 { 39, 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 "502.10324235" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H23FN2O5S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "502.6" }, { 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=CC3=C(C=C2)OCO3)S(=O)(=O)C4=CC=C(S4)C5= CC=C(C=C5)F" }, { 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=CC3=C(C=C2)OCO3)S(=O)(=O)C4=CC=C(S4)C5= CC=C(C=C5)F" }, { 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 "502.10324235" } }, count { heavy-atom 34, 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 } } }