PC-Compounds ::= { { id { id cid 27868508 }, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 11, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27 }, aid2 { 10, 12, 13, 24, 27, 28, 28, 10, 13, 18, 9, 10, 9, 11, 15, 17, 19, 29, 30, 13, 14, 16, 31, 20, 32, 22, 23, 21, 33, 34, 35, 36, 37, 38, 39, 21, 40, 41, 25, 42, 26, 43, 25, 26, 44, 45, 28, 46, 47 }, order { single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 1, lbottom 13, right 14, rtop 31, rbottom 16, parity opposite, type planar } }, 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 { { 47026, 10, -4 }, { 57195, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 61808, 10, -4 }, { 60875, 10, -4 }, { 59064, 10, -4 }, { 54997, 10, -4 }, { 56808, 10, -4 }, { 6901, 10, -3 }, { 45981, 10, -4 }, { 55116, 10, -4 }, { 3732, 10, -3 }, { 53187, 10, -4 }, { 3732, 10, -3 }, { 45052, 10, -4 }, { 71753, 10, -4 }, { 73077, 10, -4 }, { 43241, 10, -4 }, { 39174, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 68577, 10, -4 }, { 75026, 10, -4 }, { 31951, 10, -4 }, { 55708, 10, -4 }, { 4253, 10, -3 }, { 71105, 10, -4 }, { 77919, 10, -4 }, { 72401, 10, -4 }, { 78741, 10, -4 }, { 75599, 10, -4 }, { 67413, 10, -4 }, { 39597, 10, -4 }, { 33008, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 } }, y { { 18162, 10, -4 }, { -5632, 10, -4 }, { -36783, 10, -4 }, { -56783, 10, -4 }, { -56783, 10, -4 }, { 11581, 10, -4 }, { 29377, 10, -4 }, { 46602, 10, -4 }, { 37467, 10, -4 }, { 20241, 10, -4 }, { 47648, 10, -4 }, { 8217, 10, -4 }, { 415, 10, -3 }, { 3217, 10, -4 }, { 54692, 10, -4 }, { -6783, 10, -4 }, { 36422, 10, -4 }, { 10536, 10, -4 }, { 56783, 10, -4 }, { 53647, 10, -4 }, { 44512, 10, -4 }, { -11783, 10, -4 }, { -11783, 10, -4 }, { -26783, 10, -4 }, { -21783, 10, -4 }, { -21783, 10, -4 }, { -41783, 10, -4 }, { -51783, 10, -4 }, { 41463, 10, -4 }, { 46148, 10, -4 }, { 6317, 10, -4 }, { 60357, 10, -4 }, { 30758, 10, -4 }, { 437, 10, -3 }, { 9888, 10, -4 }, { 16702, 10, -4 }, { 54261, 10, -4 }, { 62447, 10, -4 }, { 59305, 10, -4 }, { 58663, 10, -4 }, { 43864, 10, -4 }, { -8683, 10, -4 }, { -8683, 10, -4 }, { -24883, 10, -4 }, { -24883, 10, -4 }, { -35957, 10, -4 }, { -4286, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 15, 16, 16, 17, 20, 22, 23, 24, 24 }, aid2 { 9, 15, 17, 20, 22, 23, 21, 21, 25, 26, 25, 26 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 635, 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 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 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 '00000371E07B38004000000000000000000000000001600000003060 00000000000000014000001E04000000000C0CA1D80633CE83000408A80225D27C028218016022 100988004E6CC80D262284B99F823820E4C2110AE98790C0800E20000000000200004000000000 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-[(E)-[2-(2-ethylphenyl)imino-3-methyl-4-oxo-thiazolid in-5-ylidene]methyl]phenoxy]acetate" }, { 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-[(E)-[2-(2-ethylphenyl)imino-3-methyl-4-oxo-5-thiazol idinylidene]methyl]phenoxy]acetate" }, { 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-[(E)-[2-(2-ethylphenyl)imino-3-methyl-4-oxo-1, 3-thiazolidin-5-ylidene]methyl]phenoxy]acetate" }, { 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-[(E)-[2-(2-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiaz olidin-5-ylidene]methyl]phenoxy]acetate" }, { 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-[(E)-[2-(2-ethylphenyl)imino-3-methyl-4-oxidanylidene -1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethanoate" }, { 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-[(E)-[2-(2-ethylphenyl)imino-4-keto-3-methyl-thiazoli din-5-ylidene]methyl]phenoxy]acetate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H20N2O4S/c1-3-15-6-4-5-7-17(15)22-21-23(2)20(2 6)18(28-21)12-14-8-10-16(11-9-14)27-13-19(24)25/h4-12H,3,13H2,1-2H3,(H,24,25)/ p-1/b18-12+,22-21?" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IFPNHEKBMUGBPB-NLUKZUHQSA-M" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 52, 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 "395.10655327" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H19N2O4S-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "395.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=CC=CC=C1N=C2N(C(=O)C(=CC3=CC=C(C=C3)OCC(=O)[O-])S2)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=CC=CC=C1N=C2N(C(=O)/C(=C\C3=CC=C(C=C3)OCC(=O)[O-])/S2 )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 { 107, 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 "395.10655327" } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }