PC-Compounds ::= { { id { id cid 25371734 }, 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 }, element { s, o, o, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 5, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 29, 29, 29 }, aid2 { 18, 27, 11, 14, 19, 28, 30, 30, 12, 19, 34, 27, 29, 46, 27, 28, 11, 15, 16, 17, 13, 20, 21, 23, 19, 32, 33, 18, 31, 22, 35, 24, 36, 28, 25, 37, 26, 38, 24, 39, 40, 41, 42, 43, 26, 44, 45, 30, 47, 48 }, order { single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, double, double, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 15, ltop 10, lbottom 31, right 18, rtop 1, rbottom 28, parity same, 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, 48 }, conformers { { x { { 107078, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 91556, 10, -4 }, { 145415, 10, -4 }, { 143605, 10, -4 }, { 45981, 10, -4 }, { 123714, 10, -4 }, { 108769, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 113769, 10, -4 }, { 98988, 10, -4 }, { 129592, 10, -4 }, { 139537, 10, -4 }, { 83913, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 45981, 10, -4 }, { 103312, 10, -4 }, { 75252, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 103312, 10, -4 }, { 49081, 10, -4 }, { 5135, 10, -3 }, { 42881, 10, -4 }, { 89282, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 126236, 10, -4 }, { 131301, 10, -4 }, { 12402, 10, -3 } }, y { { 4706, 10, -4 }, { -6227, 10, -4 }, { 3773, 10, -4 }, { 2541, 10, -3 }, { 26227, 10, -4 }, { 9001, 10, -4 }, { -11227, 10, -4 }, { 11092, 10, -4 }, { 20797, 10, -4 }, { -6227, 10, -4 }, { -11227, 10, -4 }, { -6227, 10, -4 }, { 3773, 10, -4 }, { -11227, 10, -4 }, { 3773, 10, -4 }, { -11227, 10, -4 }, { -21227, 10, -4 }, { 8773, 10, -4 }, { -6227, 10, -4 }, { -11227, 10, -4 }, { 8773, 10, -4 }, { -21227, 10, -4 }, { 8773, 10, -4 }, { -26227, 10, -4 }, { -6227, 10, -4 }, { 3773, 10, -4 }, { 12137, 10, -4 }, { 18718, 10, -4 }, { 19182, 10, -4 }, { 18137, 10, -4 }, { 6873, 10, -4 }, { -15976, 10, -4 }, { -15976, 10, -4 }, { -17427, 10, -4 }, { -8127, 10, -4 }, { -24327, 10, -4 }, { -17427, 10, -4 }, { 14973, 10, -4 }, { -24327, 10, -4 }, { 3404, 10, -4 }, { 11873, 10, -4 }, { 14142, 10, -4 }, { -32427, 10, -4 }, { -9327, 10, -4 }, { 6873, 10, -4 }, { 5428, 10, -4 }, { 25142, 10, -4 }, { 219, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 12, 12, 13, 16, 17, 20, 21, 22, 25 }, aid2 { 11, 16, 17, 13, 20, 21, 22, 24, 25, 26, 24, 26 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 718, 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 2 }, { 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 7 }, { 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 '00000371E07B38004000000000000000000000000001000000003060 00000000000000014000001E04100000000C0CE1D80633CE82C00408A80225D27C028218016122 10098880CE6CC80E2622C4B9BF873828E4D411D8E98790C0200E00000000000A00000000000000 140000000000000000'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-[[(5Z)-5-[[2-[2-(2-methylanilino)-2-oxo-ethoxy]phenyl]me thylene]-4-oxo-thiazol-2-yl]amino]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-[[(5Z)-5-[[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]met hylidene]-4-oxo-2-thiazolyl]amino]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-[[(5Z)-5-[[2-[2-(2-methylanilino)-2-oxoethoxy]phe nyl]methylidene]-4-oxo-1,3-thiazol-2-yl]amino]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-[[(5Z)-5-[[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]met hylidene]-4-oxo-1,3-thiazol-2-yl]amino]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-[[(5Z)-5-[[2-[2-[(2-methylphenyl)amino]-2-oxidanylidene- ethoxy]phenyl]methylidene]-4-oxidanylidene-1,3-thiazol-2-yl]amino]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-[[(5Z)-4-keto-5-[2-[2-keto-2-(o-toluidino)ethoxy]benzyli dene]-2-thiazolin-2-yl]amino]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/C21H19N3O5S/c1-13-6-2-4-8-15(13)23-18(25)12-29-16 -9-5-3-7-14(16)10-17-20(28)24-21(30-17)22-11-19(26)27/h2-10H,11-12H2,1H3,(H,23 ,25)(H,26,27)(H,22,24,28)/p-1/b17-10-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OHVRQCURVMHGBC-YVLHZVERSA-M" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 38, 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 "424.09671686" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H18N3O5S-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "424.5" }, { 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=C1NC(=O)COC2=CC=CC=C2C=C3C(=O)N=C(S3)NCC(=O)[O-]" }, { 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=C1NC(=O)COC2=CC=CC=C2/C=C\3/C(=O)N=C(S3)NCC(=O)[ O-]" }, { 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 { 145, 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 "424.09671686" } }, count { heavy-atom 30, 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 } } }