PC-Compounds ::= { { id { id cid 51602139 }, 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, 51, 52, 53, 54 }, 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, c, c, c, c, h, h, 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, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 16, 16, 17, 17, 18, 18, 19, 19, 21, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 12, 22, 15, 20, 22, 34, 34, 10, 13, 17, 11, 15, 22, 16, 20, 41, 14, 18, 20, 35, 36, 14, 15, 26, 27, 37, 19, 25, 21, 38, 21, 39, 24, 29, 40, 24, 28, 33, 42, 28, 43, 30, 44, 31, 45, 46, 47, 48, 49, 32, 50, 32, 51, 34, 52, 53, 54 }, order { single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 1, lbottom 15, right 14, rtop 10, rbottom 37, 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, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 77864, 10, -4 }, { 6297, 10, -3 }, { 53903, 10, -4 }, { 6665, 10, -3 }, { 110512, 10, -4 }, { 93191, 10, -4 }, { 101851, 10, -4 }, { 62038, 10, -4 }, { 3808, 10, -3 }, { 93761, 10, -4 }, { 52092, 10, -4 }, { 76819, 10, -4 }, { 101851, 10, -4 }, { 84251, 10, -4 }, { 67038, 10, -4 }, { 34013, 10, -4 }, { 109942, 10, -4 }, { 96851, 10, -4 }, { 3989, 10, -3 }, { 48025, 10, -4 }, { 106851, 10, -4 }, { 68729, 10, -4 }, { 25878, 10, -4 }, { 35823, 10, -4 }, { 24067, 10, -4 }, { 93191, 10, -4 }, { 110512, 10, -4 }, { 2, 10, 0 }, { 49836, 10, -4 }, { 93191, 10, -4 }, { 110512, 10, -4 }, { 101851, 10, -4 }, { 2181, 10, -3 }, { 101851, 10, -4 }, { 46077, 10, -4 }, { 52525, 10, -4 }, { 82962, 10, -4 }, { 115838, 10, -4 }, { 93207, 10, -4 }, { 110496, 10, -4 }, { 34436, 10, -4 }, { 39467, 10, -4 }, { 20423, 10, -4 }, { 87822, 10, -4 }, { 115881, 10, -4 }, { 13834, 10, -4 }, { 49188, 10, -4 }, { 56002, 10, -4 }, { 50484, 10, -4 }, { 87822, 10, -4 }, { 115881, 10, -4 }, { 27474, 10, -4 }, { 19289, 10, -4 }, { 16146, 10, -4 } }, y { { 1001, 10, -3 }, { -1115, 10, -3 }, { 24917, 10, -4 }, { 23859, 10, -4 }, { -54414, 10, -4 }, { -54414, 10, -4 }, { -9414, 10, -4 }, { 6646, 10, -4 }, { 17872, 10, -4 }, { -3536, 10, -4 }, { 7691, 10, -4 }, { 65, 10, -4 }, { -19414, 10, -4 }, { -6626, 10, -4 }, { -2014, 10, -4 }, { 27008, 10, -4 }, { -3536, 10, -4 }, { 5974, 10, -4 }, { 35098, 10, -4 }, { 16827, 10, -4 }, { 5974, 10, -4 }, { 14078, 10, -4 }, { 45278, 10, -4 }, { 44233, 10, -4 }, { 28053, 10, -4 }, { -24414, 10, -4 }, { -24414, 10, -4 }, { 37188, 10, -4 }, { 34052, 10, -4 }, { -34414, 10, -4 }, { -34414, 10, -4 }, { -39414, 10, -4 }, { 54414, 10, -4 }, { -49414, 10, -4 }, { 6192, 10, -4 }, { 1507, 10, -4 }, { -12691, 10, -4 }, { -5452, 10, -4 }, { 1099, 10, -3 }, { 1099, 10, -3 }, { 12856, 10, -4 }, { 49249, 10, -4 }, { 23037, 10, -4 }, { -21314, 10, -4 }, { -21314, 10, -4 }, { 37836, 10, -4 }, { 27886, 10, -4 }, { 33404, 10, -4 }, { 40218, 10, -4 }, { -37514, 10, -4 }, { -37514, 10, -4 }, { 56936, 10, -4 }, { 60078, 10, -4 }, { 51892, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 10, 13, 13, 16, 16, 17, 18, 19, 23, 23, 25, 26, 27, 30, 31 }, aid2 { 10, 17, 18, 26, 27, 19, 25, 21, 21, 24, 24, 28, 28, 30, 31, 32, 32 } } } } } }, 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 { 848, 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 1 }, { 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 '00000371E07B3800400000000000000000000000000162C000003060 0000000000000001D000001E04100000000C08C1DE043EC893CC1008A80335F75C008280207502 3008D821B86CD80866F2C095B194310864D621C8C98798D9639E08000200000200001000040000 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 "4-[2-[(Z)-[3-[2-(2,4-dimethylanilino)-2-oxo-ethyl]-2,4-dio xo-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate" }, { 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 "4-[2-[(Z)-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-diox o-5-thiazolidinylidene]methyl]-1-pyrrolyl]benzoate" }, { 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 "4-[2-[(Z)-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]-2 ,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate" }, { 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 "4-[2-[(Z)-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-diox o-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate" }, { 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 "4-[2-[(Z)-[3-[2-[(2,4-dimethylphenyl)amino]-2-oxidanyliden e-ethyl]-2,4-bis(oxidanylidene)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]b enzoate" }, { 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 "4-[2-[(Z)-[3-[2-(2,4-dimethylanilino)-2-keto-ethyl]-2,4-di keto-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H21N3O5S/c1-15-5-10-20(16(2)12-15)26-22(29)14- 28-23(30)21(34-25(28)33)13-19-4-3-11-27(19)18-8-6-17(7-9-18)24(31)32/h3-13H,14 H2,1-2H3,(H,26,29)(H,31,32)/p-1/b21-13-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CUKHQAWRPMYXME-BKUYFWCQSA-M" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 46, 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 "474.11236692" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H20N3O5S-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "474.5" }, { 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(=C(C=C1)NC(=O)CN2C(=O)C(=CC3=CC=CN3C4=CC=C(C=C4)C(= O)[O-])SC2=O)C" }, { 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(=C(C=C1)NC(=O)CN2C(=O)/C(=C/C3=CC=CN3C4=CC=C(C=C4)C (=O)[O-])/SC2=O)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 { 137, 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 "474.11236692" } }, count { heavy-atom 34, 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 } } }