PC-Compounds ::= { { id { id cid 44086824 }, 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 }, element { s, s, 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, 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, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 17, 19, 19, 20, 20, 21, 22, 22, 23, 24, 25, 25, 26, 27, 27 }, aid2 { 3, 4, 8, 17, 18, 21, 16, 23, 27, 24, 27, 11, 14, 16, 18, 40, 18, 19, 12, 16, 28, 13, 29, 30, 15, 31, 32, 15, 33, 34, 35, 36, 37, 38, 39, 20, 21, 22, 25, 41, 23, 42, 24, 26, 26, 43, 44, 45, 46 }, order { double, double, single, single, single, single, double, 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, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 8, top 12, bottom 16, below 28, parity any, type tetrahedral } }, 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 }, conformers { { x { { 3808, 10, -3 }, { 70659, 10, -4 }, { 42147, 10, -4 }, { 47215, 10, -4 }, { 53903, 10, -4 }, { 116928, 10, -4 }, { 116928, 10, -4 }, { 34013, 10, -4 }, { 55714, 10, -4 }, { 7235, 10, -3 }, { 3989, 10, -3 }, { 35823, 10, -4 }, { 25878, 10, -4 }, { 24067, 10, -4 }, { 2, 10, 0 }, { 49836, 10, -4 }, { 28944, 10, -4 }, { 65659, 10, -4 }, { 81486, 10, -4 }, { 90146, 10, -4 }, { 8044, 10, -3 }, { 98806, 10, -4 }, { 107466, 10, -4 }, { 107466, 10, -4 }, { 90146, 10, -4 }, { 98806, 10, -4 }, { 122765, 10, -4 }, { 42412, 10, -4 }, { 35391, 10, -4 }, { 41839, 10, -4 }, { 20305, 10, -4 }, { 27587, 10, -4 }, { 245, 10, -2 }, { 18052, 10, -4 }, { 1486, 10, -3 }, { 15693, 10, -4 }, { 31466, 10, -4 }, { 2328, 10, -3 }, { 26423, 10, -4 }, { 53192, 10, -4 }, { 85048, 10, -4 }, { 98806, 10, -4 }, { 84776, 10, -4 }, { 98806, 10, -4 }, { 127373, 10, -4 }, { 127373, 10, -4 } }, y { { 18727, 10, -4 }, { 4162, 10, -4 }, { 27862, 10, -4 }, { 1466, 10, -3 }, { 11682, 10, -4 }, { -9815, 10, -4 }, { -2591, 10, -3 }, { 9591, 10, -4 }, { -5544, 10, -4 }, { -1193, 10, -3 }, { 1501, 10, -4 }, { -7634, 10, -4 }, { -8679, 10, -4 }, { 8546, 10, -4 }, { -589, 10, -4 }, { 2547, 10, -4 }, { 22794, 10, -4 }, { -4498, 10, -4 }, { -7862, 10, -4 }, { -12862, 10, -4 }, { 2083, 10, -4 }, { -7862, 10, -4 }, { -12862, 10, -4 }, { -22862, 10, -4 }, { -22862, 10, -4 }, { -27862, 10, -4 }, { -17862, 10, -4 }, { 7165, 10, -4 }, { -13819, 10, -4 }, { -9134, 10, -4 }, { -11397, 10, -4 }, { -14639, 10, -4 }, { 14731, 10, -4 }, { 10046, 10, -4 }, { 2878, 10, -4 }, { -5049, 10, -4 }, { 28458, 10, -4 }, { 25316, 10, -4 }, { 1713, 10, -3 }, { -11208, 10, -4 }, { 6231, 10, -4 }, { -1662, 10, -4 }, { -25962, 10, -4 }, { -34062, 10, -4 }, { -2201, 10, -3 }, { -13715, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 10, 10, 11, 19, 20, 20, 22, 23, 24, 25 }, aid2 { 18, 21, 18, 19, 16, 21, 22, 25, 23, 24, 26, 26 } } } } } }, 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 { 655, 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 4 }, { 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 '00000371E07B38006000000000000000000000000001624000003C40 0000000000004801C000001E04104000000C2CC5DE07B39F92C8140AAC032572747082F8A9612A 39098835BEAC989D66B2A4B93BB4302A6CD1138EA827B8D8B30E20000100000040004000020000 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)thiazol-2-yl]-1-methylsulfonyl- piperidine-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-(1,3-benzodioxol-5-yl)-2-thiazolyl]-1-methylsulfonyl- 2-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)-1,3-thiazol-2-yl]-1-met hylsulfonylpiperidine-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-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-methylsulf onylpiperidine-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-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-methylsulf onyl-piperidine-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-(1,3-benzodioxol-5-yl)thiazol-2-yl]-1-mesyl-pipecolin 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/C17H19N3O5S2/c1-27(22,23)20-7-3-2-4-13(20)16(21)1 9-17-18-12(9-26-17)11-5-6-14-15(8-11)25-10-24-14/h5-6,8-9,13H,2-4,7,10H2,1H3,( H,18,19,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JVVHABLKKXWXQB-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 { 21, 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 "409.07661306" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H19N3O5S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "409.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CS(=O)(=O)N1CCCCC1C(=O)NC2=NC(=CS2)C3=CC4=C(C=C3)OCO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CS(=O)(=O)N1CCCCC1C(=O)NC2=NC(=CS2)C3=CC4=C(C=C3)OCO4" }, { 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 "409.07661306" } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }