PC-Compounds ::= { { id { id cid 52937414 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 21, 26, 9, 12, 10, 25, 26, 8, 10, 17, 25, 26, 42, 18, 19, 10, 27, 28, 13, 14, 20, 15, 16, 15, 29, 16, 30, 31, 32, 33, 34, 35, 22, 36, 23, 37, 21, 38, 25, 24, 39, 24, 40, 41 }, order { single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 20, ltop 11, lbottom 38, right 21, rtop 1, rbottom 25, 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 }, conformers { { x { { 63776, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 48255, 10, -4 }, { 80413, 10, -4 }, { 2866, 10, -3 }, { 65468, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 55686, 10, -4 }, { 70468, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 40611, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 6799, 10, -3 } }, y { { 34588, 10, -4 }, { -6344, 10, -4 }, { -26344, 10, -4 }, { 55292, 10, -4 }, { 40975, 10, -4 }, { -26344, 10, -4 }, { 5068, 10, -3 }, { -36344, 10, -4 }, { -11344, 10, -4 }, { -21344, 10, -4 }, { 23656, 10, -4 }, { 3656, 10, -4 }, { 18656, 10, -4 }, { 18656, 10, -4 }, { 8656, 10, -4 }, { 8656, 10, -4 }, { -21344, 10, -4 }, { -41344, 10, -4 }, { -41344, 10, -4 }, { 33656, 10, -4 }, { 38656, 10, -4 }, { -51344, 10, -4 }, { -51344, 10, -4 }, { -56344, 10, -4 }, { 48601, 10, -4 }, { 4202, 10, -3 }, { -5518, 10, -4 }, { -12421, 10, -4 }, { 21756, 10, -4 }, { 21756, 10, -4 }, { 5556, 10, -4 }, { 5556, 10, -4 }, { -15975, 10, -4 }, { -18244, 10, -4 }, { -26714, 10, -4 }, { -38244, 10, -4 }, { -38244, 10, -4 }, { 36756, 10, -4 }, { -54444, 10, -4 }, { -54444, 10, -4 }, { -62544, 10, -4 }, { 56344, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 11, 11, 12, 12, 13, 14, 18, 19, 22, 23 }, aid2 { 18, 19, 13, 14, 15, 16, 15, 16, 22, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 578, 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 5 }, { 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 '00000371E07B38004000000000000000000000000001600000003060 00000000000000014000001E04100000000C0CA1D80632C683C004088802255250028208006122 100888004E6CC80E2622C4B19F873828E4C631D8E98790C0000E20000000000000004000000000 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-[4-[(Z)-(2,4-dioxothiazolidin-5-ylidene)methyl]phenoxy]- N-methyl-N-phenyl-acetamide" }, { 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-[4-[(Z)-(2,4-dioxo-5-thiazolidinylidene)methyl]phenoxy]- N-methyl-N-phenylacetamide" }, { 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-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)meth yl]phenoxy]-N-methyl-N-phenylacetamide" }, { 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-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phen oxy]-N-methyl-N-phenylacetamide" }, { 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-[4-[(Z)-[2,4-bis(oxidanylidene)-1,3-thiazolidin-5-yliden e]methyl]phenoxy]-N-methyl-N-phenyl-ethanamide" }, { 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-[4-[(Z)-(2,4-diketothiazolidin-5-ylidene)methyl]phenoxy] -N-methyl-N-phenyl-acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H16N2O4S/c1-21(14-5-3-2-4-6-14)17(22)12-25-15- 9-7-13(8-10-15)11-16-18(23)20-19(24)26-16/h2-11H,12H2,1H3,(H,20,23,24)/b16-11-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IZSQBITVWHMICI-WJDWOHSUSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 33, 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 "368.08307817" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H16N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "368.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C1=CC=CC=C1)C(=O)COC2=CC=C(C=C2)C=C3C(=O)NC(=O)S3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C1=CC=CC=C1)C(=O)COC2=CC=C(C=C2)/C=C\3/C(=O)NC(=O)S3" }, { 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 { 101, 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 "368.08307817" } }, count { heavy-atom 26, 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 } } }