PC-Compounds ::= { { id { id cid 53451410 }, 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 }, 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, c, h, h, 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, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 13, 14, 12, 20, 28, 29, 29, 9, 12, 13, 13, 17, 9, 10, 11, 30, 31, 32, 33, 34, 35, 36, 37, 38, 14, 15, 16, 39, 18, 19, 22, 23, 20, 40, 21, 41, 24, 24, 42, 25, 44, 26, 45, 43, 27, 46, 27, 47, 48, 29, 49, 50 }, order { single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 1, lbottom 12, right 15, rtop 16, rbottom 39, parity any, 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, 49, 50 }, conformers { { x { { 72437, 10, -4 }, { 56915, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 74128, 10, -4 }, { 89073, 10, -4 }, { 72318, 10, -4 }, { 78195, 10, -4 }, { 76385, 10, -4 }, { 62372, 10, -4 }, { 64347, 10, -4 }, { 79128, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 93141, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 87263, 10, -4 }, { 103086, 10, -4 }, { 54641, 10, -4 }, { 9133, 10, -3 }, { 107153, 10, -4 }, { 101275, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 68673, 10, -4 }, { 83335, 10, -4 }, { 82502, 10, -4 }, { 82049, 10, -4 }, { 78907, 10, -4 }, { 70721, 10, -4 }, { 61724, 10, -4 }, { 56206, 10, -4 }, { 6302, 10, -3 }, { 49272, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 81097, 10, -4 }, { 10673, 10, -3 }, { 87686, 10, -4 }, { 113319, 10, -4 }, { 103797, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 } }, y { { 674, 10, -3 }, { 27444, 10, -4 }, { -24193, 10, -4 }, { -49193, 10, -4 }, { -34193, 10, -4 }, { 22832, 10, -4 }, { 13126, 10, -4 }, { 40057, 10, -4 }, { 31967, 10, -4 }, { 49193, 10, -4 }, { 39012, 10, -4 }, { 20752, 10, -4 }, { 14171, 10, -4 }, { 10807, 10, -4 }, { 5807, 10, -4 }, { -4193, 10, -4 }, { 3991, 10, -4 }, { -9193, 10, -4 }, { -9193, 10, -4 }, { -19193, 10, -4 }, { -19193, 10, -4 }, { -41, 10, -2 }, { 2945, 10, -4 }, { -24193, 10, -4 }, { -13235, 10, -4 }, { -619, 10, -3 }, { -1428, 10, -3 }, { -34193, 10, -4 }, { -39193, 10, -4 }, { 45073, 10, -4 }, { 285, 10, -2 }, { 36427, 10, -4 }, { 46671, 10, -4 }, { 54857, 10, -4 }, { 51714, 10, -4 }, { 45178, 10, -4 }, { 38364, 10, -4 }, { 32846, 10, -4 }, { 8907, 10, -4 }, { -6093, 10, -4 }, { -6093, 10, -4 }, { -22293, 10, -4 }, { -30393, 10, -4 }, { -3451, 10, -4 }, { 7961, 10, -4 }, { -18251, 10, -4 }, { -6838, 10, -4 }, { -19944, 10, -4 }, { -40019, 10, -4 }, { -33116, 10, -4 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 16, 16, 17, 17, 18, 19, 20, 21, 22, 23, 25, 26 }, aid2 { 15, 18, 19, 22, 23, 20, 21, 24, 24, 25, 26, 27, 27 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 65, 10, 1 } }, { 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 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 '00000371E07B38004000000000000000000000000001600000003060 00000000000000014000001E04000000000D0CE1D80633CE83000408A80225D27C028218016022 100988004E6CC80D262284B99F863820E4C6118AE98790C0100E00000100000000000000020000 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 "2-[3-[(3-isobutyl-4-oxo-2-phenylimino-thiazolidin-5-yliden e)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-[[3-(2-methylpropyl)-4-oxo-2-phenylimino-5-thiazolidi nylidene]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-[[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazoli din-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-[[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazoli din-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-[[3-(2-methylpropyl)-4-oxidanylidene-2-phenylimino-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-[(3-isobutyl-4-keto-2-phenylimino-thiazolidin-5-ylide ne)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/C22H22N2O4S/c1-15(2)13-24-21(27)19(29-22(24)23-17 -8-4-3-5-9-17)12-16-7-6-10-18(11-16)28-14-20(25)26/h3-12,15H,13-14H2,1-2H3,(H, 25,26)/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VNIPCYGKZHHDAD-UHFFFAOYSA-M" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 58, 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 "409.12220333" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H21N2O4S-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "409.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CN1C(=O)C(=CC2=CC(=CC=C2)OCC(=O)[O-])SC1=NC3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CN1C(=O)C(=CC2=CC(=CC=C2)OCC(=O)[O-])SC1=NC3=CC=CC=C3" }, { 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 "409.12220333" } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }