PC-Compounds ::= { { id { id cid 11839291 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 16, 16, 17, 17, 18, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32 }, aid2 { 12, 19, 15, 19, 21, 33, 52, 33, 10, 11, 16, 14, 15, 19, 21, 23, 42, 13, 17, 20, 22, 13, 15, 34, 21, 35, 36, 18, 37, 18, 38, 39, 24, 40, 26, 41, 25, 28, 27, 33, 29, 30, 27, 43, 44, 31, 45, 32, 46, 47, 48, 49, 32, 50, 51 }, order { single, single, double, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 12, ltop 1, lbottom 15, right 13, rtop 10, rbottom 34, 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 }, conformers { { x { { 77864, 10, -4 }, { 6297, 10, -3 }, { 6665, 10, -3 }, { 53903, 10, -4 }, { 84531, 10, -4 }, { 75871, 10, -4 }, { 101851, 10, -4 }, { 62038, 10, -4 }, { 3808, 10, -3 }, { 93761, 10, -4 }, { 101851, 10, -4 }, { 76819, 10, -4 }, { 84251, 10, -4 }, { 52092, 10, -4 }, { 67038, 10, -4 }, { 109942, 10, -4 }, { 96851, 10, -4 }, { 106851, 10, -4 }, { 68729, 10, -4 }, { 93191, 10, -4 }, { 48025, 10, -4 }, { 110512, 10, -4 }, { 34013, 10, -4 }, { 93191, 10, -4 }, { 3989, 10, -3 }, { 110512, 10, -4 }, { 101851, 10, -4 }, { 24067, 10, -4 }, { 35823, 10, -4 }, { 49836, 10, -4 }, { 2, 10, 0 }, { 25878, 10, -4 }, { 84531, 10, -4 }, { 82962, 10, -4 }, { 46077, 10, -4 }, { 52525, 10, -4 }, { 115838, 10, -4 }, { 93207, 10, -4 }, { 110496, 10, -4 }, { 87822, 10, -4 }, { 115881, 10, -4 }, { 34436, 10, -4 }, { 115881, 10, -4 }, { 101851, 10, -4 }, { 20423, 10, -4 }, { 39467, 10, -4 }, { 49188, 10, -4 }, { 56002, 10, -4 }, { 50484, 10, -4 }, { 13834, 10, -4 }, { 23356, 10, -4 }, { 79162, 10, -4 } }, y { { 13628, 10, -4 }, { -7532, 10, -4 }, { 27477, 10, -4 }, { 28535, 10, -4 }, { -45796, 10, -4 }, { -30796, 10, -4 }, { -5796, 10, -4 }, { 10264, 10, -4 }, { 2149, 10, -3 }, { 82, 10, -4 }, { -15796, 10, -4 }, { 3683, 10, -4 }, { -3009, 10, -4 }, { 11309, 10, -4 }, { 1604, 10, -4 }, { 82, 10, -4 }, { 9592, 10, -4 }, { 9592, 10, -4 }, { 17695, 10, -4 }, { -20796, 10, -4 }, { 20445, 10, -4 }, { -20796, 10, -4 }, { 30625, 10, -4 }, { -30796, 10, -4 }, { 38716, 10, -4 }, { -30796, 10, -4 }, { -35796, 10, -4 }, { 31671, 10, -4 }, { 47851, 10, -4 }, { 3767, 10, -3 }, { 40806, 10, -4 }, { 48896, 10, -4 }, { -35796, 10, -4 }, { -9073, 10, -4 }, { 9809, 10, -4 }, { 5124, 10, -4 }, { -1834, 10, -4 }, { 14608, 10, -4 }, { 14608, 10, -4 }, { -17696, 10, -4 }, { -17696, 10, -4 }, { 16474, 10, -4 }, { -33896, 10, -4 }, { -41996, 10, -4 }, { 26655, 10, -4 }, { 52867, 10, -4 }, { 31504, 10, -4 }, { 37022, 10, -4 }, { 43836, 10, -4 }, { 41454, 10, -4 }, { 5456, 10, -3 }, { -48896, 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, 11, 11, 16, 17, 20, 22, 23, 23, 24, 25, 26, 28, 29, 31 }, aid2 { 10, 16, 17, 20, 22, 18, 18, 24, 26, 25, 28, 27, 29, 27, 31, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 831, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B3800400000000000000000000000000162C000003060 0000000000000001D000001E04100800000C08C1DE043EC893CC1208A80335F75C008280207502 3008D821B86CD80866F2C095B194710864D621C8D987BCC8208E00000040000200000000008000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[2-[(Z)-[3-[2-(2-methylanilino)-2-oxo-ethyl]-2,4-dioxo-t hiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[2-[(Z)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-5- thiazolidinylidene]methyl]-1-pyrrolyl]benzoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[2-[(Z)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-d ioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[2-[(Z)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1, 3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[2-[(Z)-[3-[2-[(2-methylphenyl)amino]-2-oxidanylidene-et hyl]-2,4-bis(oxidanylidene)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzo ic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[2-[(Z)-[2,4-diketo-3-[2-keto-2-(o-toluidino)ethyl]thiaz olidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H19N3O5S/c1-15-6-2-3-10-19(15)25-21(28)14-27-2 2(29)20(33-24(27)32)13-18-9-5-11-26(18)17-8-4-7-16(12-17)23(30)31/h2-13H,14H2, 1H3,(H,25,28)(H,30,31)/b20-13-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RATSDBSYQJWTGX-MOSHPQCFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 36, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "461.10454189" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H19N3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "461.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=CC=C1NC(=O)CN2C(=O)C(=CC3=CC=CN3C4=CC=CC(=C4)C(=O)O )SC2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=CC=C1NC(=O)CN2C(=O)/C(=C/C3=CC=CN3C4=CC=CC(=C4)C(=O )O)/SC2=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 134, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "461.10454189" } }, count { heavy-atom 33, 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 2 } } }