PC-Compounds ::= { { id { id cid 40990006 }, 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, c, c, 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, 14, 14, 15, 15, 16, 16, 16, 18, 20, 20, 21, 21, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32 }, aid2 { 12, 19, 17, 19, 22, 29, 29, 10, 11, 14, 16, 17, 19, 22, 26, 43, 13, 15, 20, 21, 13, 17, 33, 18, 36, 18, 37, 22, 34, 35, 38, 23, 39, 24, 40, 25, 29, 25, 41, 42, 27, 28, 30, 44, 31, 45, 32, 46, 32, 47, 48 }, order { single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 12, ltop 1, lbottom 17, right 13, rtop 33, 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 }, conformers { { x { { 60509, 10, -4 }, { 79996, 10, -4 }, { 45564, 10, -4 }, { 43179, 10, -4 }, { 78002, 10, -4 }, { 69342, 10, -4 }, { 95323, 10, -4 }, { 622, 10, -2 }, { 48532, 10, -4 }, { 87233, 10, -4 }, { 95323, 10, -4 }, { 70291, 10, -4 }, { 77722, 10, -4 }, { 103413, 10, -4 }, { 90323, 10, -4 }, { 60121, 10, -4 }, { 71336, 10, -4 }, { 100323, 10, -4 }, { 55509, 10, -4 }, { 86663, 10, -4 }, { 103983, 10, -4 }, { 50611, 10, -4 }, { 86663, 10, -4 }, { 103983, 10, -4 }, { 95323, 10, -4 }, { 39021, 10, -4 }, { 36942, 10, -4 }, { 3159, 10, -3 }, { 78002, 10, -4 }, { 27431, 10, -4 }, { 22079, 10, -4 }, { 2, 10, 0 }, { 76433, 10, -4 }, { 66318, 10, -4 }, { 60984, 10, -4 }, { 10931, 10, -3 }, { 86679, 10, -4 }, { 103967, 10, -4 }, { 81293, 10, -4 }, { 109352, 10, -4 }, { 109352, 10, -4 }, { 95323, 10, -4 }, { 53139, 10, -4 }, { 4155, 10, -3 }, { 32879, 10, -4 }, { 26142, 10, -4 }, { 17472, 10, -4 }, { 14103, 10, -4 } }, y { { -3653, 10, -4 }, { 13371, 10, -4 }, { 6052, 10, -4 }, { 18619, 10, -4 }, { -51053, 10, -4 }, { -36053, 10, -4 }, { -11053, 10, -4 }, { 12438, 10, -4 }, { 35091, 10, -4 }, { -5175, 10, -4 }, { -21053, 10, -4 }, { -1574, 10, -4 }, { -8266, 10, -4 }, { -5175, 10, -4 }, { 4335, 10, -4 }, { 2222, 10, -3 }, { 8371, 10, -4 }, { 4335, 10, -4 }, { 5007, 10, -4 }, { -26053, 10, -4 }, { -26053, 10, -4 }, { 2531, 10, -3 }, { -36053, 10, -4 }, { -36053, 10, -4 }, { -41053, 10, -4 }, { 38182, 10, -4 }, { 47963, 10, -4 }, { 3149, 10, -3 }, { -41053, 10, -4 }, { 51053, 10, -4 }, { 3458, 10, -3 }, { 44362, 10, -4 }, { -1433, 10, -3 }, { 22436, 10, -4 }, { 2836, 10, -3 }, { -7091, 10, -4 }, { 9351, 10, -4 }, { 9351, 10, -4 }, { -22953, 10, -4 }, { -22953, 10, -4 }, { -39153, 10, -4 }, { -47253, 10, -4 }, { 3924, 10, -3 }, { 52112, 10, -4 }, { 25426, 10, -4 }, { 57118, 10, -4 }, { 30432, 10, -4 }, { 46278, 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, 14, 15, 20, 21, 23, 24, 26, 26, 27, 28, 30, 31 }, aid2 { 10, 14, 15, 20, 21, 18, 18, 23, 24, 25, 25, 27, 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 { 789, 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 0000000000000001D000001E04100000000C08C1DE043CC893CC1008A80335F75C008280207502 3008D821B86CD80866F2C095B194310864D621C8C987BCC8208E00000040000000000000008000 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 "3-[2-[(E)-[3-(2-anilino-2-oxo-ethyl)-2,4-dioxo-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 "3-[2-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-5-thiazolidi nylidene]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 "3-[2-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-t hiazolidin-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 "3-[2-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazoli din-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 "3-[2-[(E)-[2,4-bis(oxidanylidene)-3-(2-oxidanylidene-2-phe nylazanyl-ethyl)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate" }, { 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 "3-[2-[(E)-[3-(2-anilino-2-keto-ethyl)-2,4-diketo-thiazolid in-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/C23H17N3O5S/c27-20(24-16-7-2-1-3-8-16)14-26-21(28 )19(32-23(26)31)13-18-10-5-11-25(18)17-9-4-6-15(12-17)22(29)30/h1-13H,14H2,(H, 24,27)(H,29,30)/p-1/b19-13+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UCENZZDPUCPHOW-CPNJWEJPSA-M" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 39, 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 "446.08106679" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H16N3O5S-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "446.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)NC(=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 "2021.05.07" }, value sval "C1=CC=C(C=C1)NC(=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 "2021.05.07" }, 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 "446.08106679" } }, count { heavy-atom 32, 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 } } }