PC-Compounds ::= { { id { id cid 40990882 }, 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, 15, 15, 17, 17, 18, 18, 19, 19, 21, 21, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 31, 31, 32, 32, 33 }, aid2 { 13, 22, 16, 20, 22, 34, 34, 10, 15, 21, 11, 16, 22, 12, 20, 40, 14, 19, 20, 35, 36, 17, 18, 14, 16, 37, 26, 27, 24, 28, 25, 29, 23, 38, 23, 39, 41, 30, 42, 30, 43, 31, 44, 32, 45, 46, 47, 48, 49, 50, 51, 52, 33, 53, 33, 54, 34 }, 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, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 13, ltop 1, lbottom 16, right 14, rtop 10, rbottom 37, parity any, 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 { { 65468, 10, -4 }, { 65856, 10, -4 }, { 54641, 10, -4 }, { 48255, 10, -4 }, { 129747, 10, -4 }, { 115735, 10, -4 }, { 96291, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 86291, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 70468, 10, -4 }, { 80413, 10, -4 }, { 102169, 10, -4 }, { 63776, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 83201, 10, -4 }, { 45981, 10, -4 }, { 99381, 10, -4 }, { 55686, 10, -4 }, { 91291, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 98101, 10, -4 }, { 112114, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 103979, 10, -4 }, { 117992, 10, -4 }, { 113924, 10, -4 }, { 119802, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 82935, 10, -4 }, { 77304, 10, -4 }, { 105278, 10, -4 }, { 31951, 10, -4 }, { 91291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 91935, 10, -4 }, { 114636, 10, -4 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 3732, 10, -3 }, { 101457, 10, -4 }, { 124158, 10, -4 } }, y { { 24126, 10, -4 }, { -1748, 10, -4 }, { -7899, 10, -4 }, { 28738, 10, -4 }, { -8805, 10, -4 }, { -18986, 10, -4 }, { 2251, 10, -3 }, { 12101, 10, -4 }, { -7899, 10, -4 }, { 2251, 10, -3 }, { 7101, 10, -4 }, { -17899, 10, -4 }, { 15465, 10, -4 }, { 1442, 10, -3 }, { 1442, 10, -3 }, { 8034, 10, -4 }, { -22899, 10, -4 }, { -22899, 10, -4 }, { 32021, 10, -4 }, { -2899, 10, -4 }, { 32021, 10, -4 }, { 22046, 10, -4 }, { 37899, 10, -4 }, { -32899, 10, -4 }, { -32899, 10, -4 }, { 5285, 10, -4 }, { 15465, 10, -4 }, { -17899, 10, -4 }, { -17899, 10, -4 }, { -37899, 10, -4 }, { -2806, 10, -4 }, { 7375, 10, -4 }, { -176, 10, -3 }, { -985, 10, -3 }, { 12927, 10, -4 }, { 6025, 10, -4 }, { 8756, 10, -4 }, { 33937, 10, -4 }, { 33937, 10, -4 }, { -4799, 10, -4 }, { 44099, 10, -4 }, { -35999, 10, -4 }, { -35999, 10, -4 }, { 4637, 10, -4 }, { 21129, 10, -4 }, { -23268, 10, -4 }, { -14799, 10, -4 }, { -12529, 10, -4 }, { -12529, 10, -4 }, { -14799, 10, -4 }, { -23268, 10, -4 }, { -44099, 10, -4 }, { -847, 10, -3 }, { 8023, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 10, 12, 12, 13, 15, 15, 17, 18, 19, 21, 24, 25, 26, 27, 31, 32 }, aid2 { 10, 21, 19, 17, 18, 14, 26, 27, 24, 25, 23, 23, 30, 30, 31, 32, 33, 33 } } } } } }, 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 { 838, 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-[[3-[2-(2,6-dimethylanilino)-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-[[3-[2-(2,6-dimethylanilino)-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-[[3-[2-(2,6-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-[[3-[2-(2,6-dimethylanilino)-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-[[3-[2-[(2,6-dimethylphenyl)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-[[3-[2-(2,6-dimethylanilino)-2-keto-ethyl]-2,4-diketo -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/c1-15-5-3-6-16(2)22(15)26-21(29)14-28 -23(30)20(34-25(28)33)13-19-7-4-12-27(19)18-10-8-17(9-11-18)24(31)32/h3-13H,14 H2,1-2H3,(H,26,29)(H,31,32)/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "COEXWVQAFOXYRW-UHFFFAOYSA-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=C(C(=CC=C1)C)NC(=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=C(C(=CC=C1)C)NC(=O)CN2C(=O)C(=CC3=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 "474.11236692" } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }