PC-Compounds ::= { { id { id cid 55777019 }, 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 }, element { s, s, f, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 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, 21, 21, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27 }, aid2 { 4, 5, 8, 17, 18, 20, 25, 16, 22, 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, 41, 22, 23, 24, 25, 42, 26, 43, 26, 44, 45, 46, 47 }, order { double, double, single, single, single, single, single, double, 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, double, single, single, double, single, single, double, single, double, single, single, 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, 47 }, conformers { { x { { 100303, 10, -4 }, { 64617, 10, -4 }, { 2181, 10, -3 }, { 110303, 10, -4 }, { 90303, 10, -4 }, { 82983, 10, -4 }, { 3808, 10, -3 }, { 100303, 10, -4 }, { 74323, 10, -4 }, { 56527, 10, -4 }, { 91643, 10, -4 }, { 91643, 10, -4 }, { 100303, 10, -4 }, { 108964, 10, -4 }, { 108964, 10, -4 }, { 82983, 10, -4 }, { 100303, 10, -4 }, { 65662, 10, -4 }, { 49836, 10, -4 }, { 54836, 10, -4 }, { 3989, 10, -3 }, { 34013, 10, -4 }, { 35823, 10, -4 }, { 24067, 10, -4 }, { 25878, 10, -4 }, { 2, 10, 0 }, { 32202, 10, -4 }, { 91643, 10, -4 }, { 89523, 10, -4 }, { 85537, 10, -4 }, { 104289, 10, -4 }, { 96318, 10, -4 }, { 111084, 10, -4 }, { 115069, 10, -4 }, { 115069, 10, -4 }, { 111084, 10, -4 }, { 94103, 10, -4 }, { 100303, 10, -4 }, { 106503, 10, -4 }, { 74323, 10, -4 }, { 52314, 10, -4 }, { 39467, 10, -4 }, { 20423, 10, -4 }, { 13834, 10, -4 }, { 27186, 10, -4 }, { 28558, 10, -4 }, { 37218, 10, -4 } }, y { { -6183, 10, -4 }, { -6128, 10, -4 }, { 20815, 10, -4 }, { -6183, 10, -4 }, { -6183, 10, -4 }, { -6183, 10, -4 }, { -15727, 10, -4 }, { 3817, 10, -4 }, { 8817, 10, -4 }, { 7885, 10, -4 }, { 8817, 10, -4 }, { 18817, 10, -4 }, { 23817, 10, -4 }, { 8817, 10, -4 }, { 18817, 10, -4 }, { 3817, 10, -4 }, { -16183, 10, -4 }, { 3817, 10, -4 }, { 453, 10, -4 }, { -8207, 10, -4 }, { 1498, 10, -4 }, { -6592, 10, -4 }, { 10634, 10, -4 }, { -5546, 10, -4 }, { 11679, 10, -4 }, { 3589, 10, -4 }, { -23817, 10, -4 }, { 2617, 10, -4 }, { 24643, 10, -4 }, { 17741, 10, -4 }, { 28567, 10, -4 }, { 28567, 10, -4 }, { 2991, 10, -4 }, { 9894, 10, -4 }, { 17741, 10, -4 }, { 24643, 10, -4 }, { -16183, 10, -4 }, { -22383, 10, -4 }, { -16183, 10, -4 }, { 15017, 10, -4 }, { -13871, 10, -4 }, { 1565, 10, -3 }, { -10562, 10, -4 }, { 4237, 10, -4 }, { -20173, 10, -4 }, { -28833, 10, -4 }, { -27462, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 10, 10, 11, 19, 21, 21, 22, 23, 24, 25 }, aid2 { 18, 20, 18, 19, 16, 20, 22, 23, 24, 25, 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 { 63, 10, 1 } }, { 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 5 }, { 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 '00000371E07B39006000000000000000000000000001600000003C40 0000000000000001C000001F04104000000C2CC5DE0EB39792C8140AAC032572747082F8A9612A 39098835BE2C988C66B2A4B93B9430286ED11388A82798C8A00E00000000000800000000000000 100000000000000000'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-(5-fluoro-2-methoxy-phenyl)thiazol-2-yl]-1-methylsulf onyl-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-(5-fluoro-2-methoxyphenyl)-2-thiazolyl]-1-methylsulfo nyl-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-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-1 -methylsulfonylpiperidine-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-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-1-methyl sulfonylpiperidine-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-(5-fluoranyl-2-methoxy-phenyl)-1,3-thiazol-2-yl]-1-me thylsulfonyl-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-(5-fluoro-2-methoxy-phenyl)thiazol-2-yl]-1-mesyl-pipe colinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H20FN3O4S2/c1-25-15-7-6-11(18)9-12(15)13-10-26 -17(19-13)20-16(22)14-5-3-4-8-21(14)27(2,23)24/h6-7,9-10,14H,3-5,8H2,1-2H3,(H, 19,20,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "POLQBABTYZAVFM-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 { 24, 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 "413.08792664" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H20FN3O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "413.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)F)C2=CSC(=N2)NC(=O)C3CCCCN3S(=O)(=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)F)C2=CSC(=N2)NC(=O)C3CCCCN3S(=O)(=O)C" }, { 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 { 125, 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 "413.08792664" } }, 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 } } }