PC-Compounds ::= { { id { id cid 9486923 }, 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, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 9, 11, 10, 20, 27, 28, 28, 8, 9, 10, 9, 15, 13, 29, 30, 11, 12, 14, 31, 32, 33, 34, 17, 18, 16, 19, 21, 22, 20, 35, 23, 36, 25, 37, 24, 26, 38, 39, 40, 41, 24, 42, 43, 26, 44, 45, 28, 46, 47 }, order { single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 11, ltop 1, lbottom 10, right 12, rtop 31, rbottom 14, 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 { { 64347, 10, -4 }, { 74516, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 79128, 10, -4 }, { 78195, 10, -4 }, { 89073, 10, -4 }, { 74128, 10, -4 }, { 72437, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 94951, 10, -4 }, { 54641, 10, -4 }, { 72318, 10, -4 }, { 76385, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 62372, 10, -4 }, { 45981, 10, -4 }, { 70507, 10, -4 }, { 8633, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 56494, 10, -4 }, { 60562, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 87364, 10, -4 }, { 94646, 10, -4 }, { 49272, 10, -4 }, { 99967, 10, -4 }, { 98595, 10, -4 }, { 89935, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 59851, 10, -4 }, { 73029, 10, -4 }, { 86978, 10, -4 }, { 92496, 10, -4 }, { 85682, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 50328, 10, -4 }, { 56918, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 } }, y { { 16707, 10, -4 }, { -7087, 10, -4 }, { -28238, 10, -4 }, { -53238, 10, -4 }, { -38238, 10, -4 }, { 10126, 10, -4 }, { 27922, 10, -4 }, { 9081, 10, -4 }, { 18786, 10, -4 }, { 2695, 10, -4 }, { 6762, 10, -4 }, { 1762, 10, -4 }, { 17171, 10, -4 }, { -8238, 10, -4 }, { 36012, 10, -4 }, { 45148, 10, -4 }, { -13238, 10, -4 }, { -13238, 10, -4 }, { 34967, 10, -4 }, { -23238, 10, -4 }, { 53238, 10, -4 }, { 46193, 10, -4 }, { -23238, 10, -4 }, { -28238, 10, -4 }, { 43057, 10, -4 }, { 52192, 10, -4 }, { -38238, 10, -4 }, { -43238, 10, -4 }, { 3121, 10, -4 }, { 6363, 10, -4 }, { 4862, 10, -4 }, { 13527, 10, -4 }, { 22187, 10, -4 }, { 20815, 10, -4 }, { -10138, 10, -4 }, { -10138, 10, -4 }, { 29303, 10, -4 }, { 58902, 10, -4 }, { 40027, 10, -4 }, { 46841, 10, -4 }, { 52359, 10, -4 }, { -26338, 10, -4 }, { -34438, 10, -4 }, { 42409, 10, -4 }, { 57208, 10, -4 }, { -44064, 10, -4 }, { -37161, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 15, 16, 17, 18, 19, 20, 21, 23, 25 }, aid2 { 17, 18, 16, 19, 21, 20, 23, 25, 24, 26, 24, 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 { 643, 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 00000000000000014000001E04000000000C0CE1D80633CE83000408A80225D27C028218016022 100988004E6CC80D262284B99F823820E4C6118AE98790C0100E00000100000200000000020000 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-[3-[(E)-[3-ethyl-2-(o-tolylimino)-4-oxo-thiazolidin-5-yl idene]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-[3-[(E)-[3-ethyl-2-(2-methylphenyl)imino-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-[3-[(E)-[3-ethyl-2-(2-methylphenyl)imino-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-[3-[(E)-[3-ethyl-2-(2-methylphenyl)imino-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-[3-[(E)-[3-ethyl-2-(2-methylphenyl)imino-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-[3-[(E)-[3-ethyl-4-keto-2-(o-tolylimino)thiazolidin-5-yl idene]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/c1-3-23-20(26)18(28-21(23)22-17-10-5- 4-7-14(17)2)12-15-8-6-9-16(11-15)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 "APPXKPJVUFRMRM-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 "CCN1C(=O)C(=CC2=CC(=CC=C2)OCC(=O)[O-])SC1=NC3=CC=CC=C3C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C(=O)/C(=C\C2=CC(=CC=C2)OCC(=O)[O-])/SC1=NC3=CC=CC=C3C" }, { 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 } } }