PC-Compounds ::= { { id { id cid 18225385 }, 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 }, element { s, f, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23 }, aid2 { 8, 9, 24, 11, 17, 10, 7, 9, 10, 9, 12, 8, 25, 26, 27, 28, 11, 29, 30, 13, 14, 15, 16, 18, 31, 19, 32, 33, 34, 35, 20, 21, 19, 36, 37, 22, 38, 23, 39, 24, 40, 24, 41 }, order { single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 55116, 10, -4 }, { 42559, 10, -4 }, { 34242, 10, -4 }, { 30084, 10, -4 }, { 47026, 10, -4 }, { 3732, 10, -3 }, { 56808, 10, -4 }, { 61808, 10, -4 }, { 45981, 10, -4 }, { 39595, 10, -4 }, { 41674, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 36321, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45832, 10, -4 }, { 2889, 10, -3 }, { 47911, 10, -4 }, { 30969, 10, -4 }, { 4048, 10, -3 }, { 62472, 10, -4 }, { 54892, 10, -4 }, { 65956, 10, -4 }, { 66823, 10, -4 }, { 47422, 10, -4 }, { 44959, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 50439, 10, -4 }, { 22993, 10, -4 }, { 53808, 10, -4 }, { 26362, 10, -4 } }, y { { -22685, 10, -4 }, { 53618, 10, -4 }, { 14492, 10, -4 }, { -5071, 10, -4 }, { -8672, 10, -4 }, { -23618, 10, -4 }, { -6593, 10, -4 }, { -15254, 10, -4 }, { -18618, 10, -4 }, { -1981, 10, -4 }, { 78, 10, -2 }, { -33618, 10, -4 }, { -38618, 10, -4 }, { -38618, 10, -4 }, { -48618, 10, -4 }, { -33618, 10, -4 }, { 24273, 10, -4 }, { -48618, 10, -4 }, { -53618, 10, -4 }, { 27363, 10, -4 }, { 30964, 10, -4 }, { 37145, 10, -4 }, { 40746, 10, -4 }, { 43836, 10, -4 }, { -4072, 10, -4 }, { -697, 10, -4 }, { -19861, 10, -4 }, { -11609, 10, -4 }, { 5478, 10, -4 }, { 13058, 10, -4 }, { -35518, 10, -4 }, { -51718, 10, -4 }, { -28248, 10, -4 }, { -30518, 10, -4 }, { -38987, 10, -4 }, { -51718, 10, -4 }, { -59818, 10, -4 }, { 23215, 10, -4 }, { 29049, 10, -4 }, { 39061, 10, -4 }, { 44895, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 14, 15, 17, 17, 18, 20, 21, 22, 23 }, aid2 { 13, 14, 15, 18, 19, 20, 21, 19, 22, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 466, 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 5 }, { 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 0 }, { 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 '00000371E07B31004000000000000000000000000001600000003060 00000000000000014000001F04000000000C0CE5D80EB3C683000408A802255274028218016022 100988004E6C880E262284B99F833820E4C61198E80790C0000E00000000000200000000000000 040000000000000000'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 "2-(4-fluorophenoxy)-1-[2-(o-tolylimino)thiazolidin-3-yl]et hanone" }, { 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 "2-(4-fluorophenoxy)-1-[2-(2-methylphenyl)imino-3-thiazolid inyl]ethanone" }, { 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 "2-(4-fluorophenoxy)-1-[2-(2-methylphenyl)imino-1,3-thiazol idin-3-yl]ethanone" }, { 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 "2-(4-fluorophenoxy)-1-[2-(2-methylphenyl)imino-1,3-thiazol idin-3-yl]ethanone" }, { 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 "2-(4-fluoranylphenoxy)-1-[2-(2-methylphenyl)imino-1,3-thia zolidin-3-yl]ethanone" }, { 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 "2-(4-fluorophenoxy)-1-[2-(o-tolylimino)thiazolidin-3-yl]et hanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H17FN2O2S/c1-13-4-2-3-5-16(13)20-18-21(10-11-2 4-18)17(22)12-23-15-8-6-14(19)7-9-15/h2-9H,10-12H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BDEOASXOIQXYOJ-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 { 42, 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 "344.09947712" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H17FN2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "344.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=CC=C1N=C2N(CCS2)C(=O)COC3=CC=C(C=C3)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=CC=C1N=C2N(CCS2)C(=O)COC3=CC=C(C=C3)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 { 672, 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 "344.09947712" } }, count { heavy-atom 24, 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 } } }