PC-Compounds ::= { { id { id cid 40990886 }, 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 }, 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 }, 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, 12, 12, 13, 13, 13, 14, 16, 16, 17, 17, 18, 21, 21, 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, 20, 33, 33, 10, 11, 16, 13, 15, 19, 20, 23, 42, 14, 17, 21, 22, 14, 15, 20, 34, 35, 36, 18, 37, 18, 38, 39, 25, 40, 26, 41, 24, 28, 29, 30, 27, 43, 27, 44, 33, 31, 45, 32, 46, 47, 48, 49, 32, 50, 51 }, order { single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 12, ltop 1, lbottom 15, right 14, rtop 36, rbottom 10, 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, 48, 49, 50, 51 }, conformers { { x { { 60509, 10, -4 }, { 79996, 10, -4 }, { 45564, 10, -4 }, { 43179, 10, -4 }, { 103983, 10, -4 }, { 86663, 10, -4 }, { 95323, 10, -4 }, { 622, 10, -2 }, { 48532, 10, -4 }, { 87233, 10, -4 }, { 95323, 10, -4 }, { 70291, 10, -4 }, { 60121, 10, -4 }, { 77722, 10, -4 }, { 71336, 10, -4 }, { 103413, 10, -4 }, { 90323, 10, -4 }, { 100323, 10, -4 }, { 55509, 10, -4 }, { 50611, 10, -4 }, { 86663, 10, -4 }, { 103983, 10, -4 }, { 39021, 10, -4 }, { 3159, 10, -3 }, { 86663, 10, -4 }, { 103983, 10, -4 }, { 95323, 10, -4 }, { 36942, 10, -4 }, { 22079, 10, -4 }, { 33669, 10, -4 }, { 27431, 10, -4 }, { 2, 10, 0 }, { 95323, 10, -4 }, { 66318, 10, -4 }, { 60984, 10, -4 }, { 76433, 10, -4 }, { 10931, 10, -3 }, { 86679, 10, -4 }, { 103967, 10, -4 }, { 81293, 10, -4 }, { 109352, 10, -4 }, { 53139, 10, -4 }, { 81293, 10, -4 }, { 109352, 10, -4 }, { 4155, 10, -3 }, { 17472, 10, -4 }, { 27604, 10, -4 }, { 34958, 10, -4 }, { 39733, 10, -4 }, { 26142, 10, -4 }, { 14103, 10, -4 } }, y { { -1153, 10, -4 }, { 15871, 10, -4 }, { 8552, 10, -4 }, { 21119, 10, -4 }, { -53553, 10, -4 }, { -53553, 10, -4 }, { -8553, 10, -4 }, { 14938, 10, -4 }, { 37591, 10, -4 }, { -2675, 10, -4 }, { -18553, 10, -4 }, { 926, 10, -4 }, { 2472, 10, -3 }, { -5766, 10, -4 }, { 10871, 10, -4 }, { -2675, 10, -4 }, { 6835, 10, -4 }, { 6835, 10, -4 }, { 7507, 10, -4 }, { 2781, 10, -3 }, { -23553, 10, -4 }, { -23553, 10, -4 }, { 40682, 10, -4 }, { 3399, 10, -3 }, { -33553, 10, -4 }, { -33553, 10, -4 }, { -38553, 10, -4 }, { 50463, 10, -4 }, { 3708, 10, -3 }, { 24209, 10, -4 }, { 53553, 10, -4 }, { 46862, 10, -4 }, { -48553, 10, -4 }, { 24936, 10, -4 }, { 3086, 10, -3 }, { -1183, 10, -3 }, { -4591, 10, -4 }, { 11851, 10, -4 }, { 11851, 10, -4 }, { -20453, 10, -4 }, { -20453, 10, -4 }, { 4174, 10, -3 }, { -36653, 10, -4 }, { -36653, 10, -4 }, { 54612, 10, -4 }, { 32932, 10, -4 }, { 2292, 10, -3 }, { 18144, 10, -4 }, { 25498, 10, -4 }, { 59618, 10, -4 }, { 48778, 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, 21, 22, 23, 23, 24, 25, 26, 28, 29, 31 }, aid2 { 10, 16, 17, 21, 22, 18, 18, 25, 26, 24, 28, 29, 27, 27, 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 { 817, 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 3008D821B86CD80866F2C095B194310864D621C8C98798D9239E08000000000200001000000000 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-[(E)-[3-[2-(2-methylanilino)-2-oxo-ethyl]-2,4-dioxo-t hiazolidin-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-[(E)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-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-[(E)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-d ioxo-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-[(E)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-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-[(E)-[3-[2-[(2-methylphenyl)amino]-2-oxidanylidene-et hyl]-2,4-bis(oxidanylidene)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzo ate" }, { 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-[(E)-[2,4-diketo-3-[2-keto-2-(o-toluidino)ethyl]thiaz olidin-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/C24H19N3O5S/c1-15-5-2-3-7-19(15)25-21(28)14-27-22 (29)20(33-24(27)32)13-18-6-4-12-26(18)17-10-8-16(9-11-17)23(30)31/h2-13H,14H2, 1H3,(H,25,28)(H,30,31)/p-1/b20-13+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QEJZXINMLSTCJF-DEDYPNTBSA-M" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 43, 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 "460.09671686" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H18N3O5S-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "460.5" }, { 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)CN2C(=O)C(=CC3=CC=CN3C4=CC=C(C=C4)C(=O)[ O-])SC2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=CC=C1NC(=O)CN2C(=O)/C(=C\C3=CC=CN3C4=CC=C(C=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 "2021.05.07" }, 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 "460.09671686" } }, 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 -1 } } }