PC-Compounds ::= { { id { id cid 60546599 }, 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 }, element { s, f, 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, 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, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 16, 16, 16, 17, 17, 17, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 28, 28, 28 }, aid2 { 18, 21, 25, 14, 15, 27, 28, 9, 13, 15, 14, 18, 40, 18, 20, 10, 14, 29, 11, 30, 31, 12, 32, 33, 13, 34, 35, 36, 37, 16, 17, 38, 39, 19, 41, 42, 43, 44, 45, 21, 22, 46, 23, 24, 25, 47, 26, 48, 27, 27, 49, 50, 51, 52 }, order { single, single, single, double, double, 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, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 14, below 29, 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, 48, 49, 50, 51, 52 }, conformers { { x { { 53511, 10, -4 }, { 31191, 10, -4 }, { 51646, 10, -4 }, { 55714, 10, -4 }, { 48511, 10, -4 }, { 3989, 10, -3 }, { 37634, 10, -4 }, { 40421, 10, -4 }, { 35823, 10, -4 }, { 25878, 10, -4 }, { 2, 10, 0 }, { 24067, 10, -4 }, { 34013, 10, -4 }, { 41701, 10, -4 }, { 49836, 10, -4 }, { 53903, 10, -4 }, { 63848, 10, -4 }, { 43511, 10, -4 }, { 67916, 10, -4 }, { 48511, 10, -4 }, { 56602, 10, -4 }, { 48511, 10, -4 }, { 39851, 10, -4 }, { 57172, 10, -4 }, { 39851, 10, -4 }, { 57172, 10, -4 }, { 48511, 10, -4 }, { 57172, 10, -4 }, { 41989, 10, -4 }, { 20305, 10, -4 }, { 27587, 10, -4 }, { 1486, 10, -3 }, { 15693, 10, -4 }, { 245, 10, -2 }, { 18052, 10, -4 }, { 39585, 10, -4 }, { 32304, 10, -4 }, { 54336, 10, -4 }, { 47887, 10, -4 }, { 31468, 10, -4 }, { 63416, 10, -4 }, { 69864, 10, -4 }, { 7358, 10, -3 }, { 70437, 10, -4 }, { 62252, 10, -4 }, { 62498, 10, -4 }, { 34482, 10, -4 }, { 62541, 10, -4 }, { 62541, 10, -4 }, { 54072, 10, -4 }, { 62541, 10, -4 }, { 60272, 10, -4 } }, y { { 2788, 10, -4 }, { -42601, 10, -4 }, { 21059, 10, -4 }, { 30194, 10, -4 }, { -52601, 10, -4 }, { 37239, 10, -4 }, { 10878, 10, -4 }, { -6723, 10, -4 }, { 28104, 10, -4 }, { 27058, 10, -4 }, { 35148, 10, -4 }, { 44284, 10, -4 }, { 45329, 10, -4 }, { 20014, 10, -4 }, { 38284, 10, -4 }, { 4742, 10, -3 }, { 48465, 10, -4 }, { 2788, 10, -4 }, { 57601, 10, -4 }, { -12601, 10, -4 }, { -6723, 10, -4 }, { -22601, 10, -4 }, { -27601, 10, -4 }, { -27601, 10, -4 }, { -37601, 10, -4 }, { -37601, 10, -4 }, { -42601, 10, -4 }, { -57601, 10, -4 }, { 28752, 10, -4 }, { 2434, 10, -3 }, { 21098, 10, -4 }, { 38616, 10, -4 }, { 30689, 10, -4 }, { 50469, 10, -4 }, { 45784, 10, -4 }, { 48047, 10, -4 }, { 51289, 10, -4 }, { 53605, 10, -4 }, { 4892, 10, -3 }, { 1023, 10, -3 }, { 4228, 10, -3 }, { 46965, 10, -4 }, { 55079, 10, -4 }, { 63265, 10, -4 }, { 60122, 10, -4 }, { -8639, 10, -4 }, { -24501, 10, -4 }, { -24501, 10, -4 }, { -40701, 10, -4 }, { -6297, 10, -3 }, { -60701, 10, -4 }, { -52231, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 8, 9, 20, 22, 22, 23, 24, 25, 26 }, aid2 { 18, 21, 18, 20, 14, 21, 23, 24, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 553, 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 6 }, { 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 '00000371E07B31004000000000000000000000000001600000003C40 0000000000000001C000001F04100000000C2CC5DE0EB39793C81408AC032572740082F8A9612A 39098835BE2C988C66B2A4B93B9430286CD71388A82798D8830E20000000000000004000000000 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 "1-butanoyl-N-[4-(3-fluoro-4-methoxy-phenyl)thiazol-2-yl]pi peridine-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-(3-fluoro-4-methoxyphenyl)-2-thiazolyl]-1-(1-oxobutyl )-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 "1-butanoyl-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thia zol-2-yl]piperidine-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 "1-butanoyl-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-y l]piperidine-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 "1-butanoyl-N-[4-(3-fluoranyl-4-methoxy-phenyl)-1,3-thiazol -2-yl]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 "1-butyryl-N-[4-(3-fluoro-4-methoxy-phenyl)thiazol-2-yl]pip ecolinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H24FN3O3S/c1-3-6-18(25)24-10-5-4-7-16(24)19(26 )23-20-22-15(12-28-20)13-8-9-17(27-2)14(21)11-13/h8-9,11-12,16H,3-7,10H2,1-2H3 ,(H,22,23,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QKBKNJCASWPNAH-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 { 34, 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 "405.15224097" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H24FN3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "405.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC(=O)N1CCCCC1C(=O)NC2=NC(=CS2)C3=CC(=C(C=C3)OC)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC(=O)N1CCCCC1C(=O)NC2=NC(=CS2)C3=CC(=C(C=C3)OC)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 { 998, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "405.15224097" } }, count { heavy-atom 28, 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 } } }