PC-Compounds ::= { { id { id cid 49852748 }, 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 }, element { s, f, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 19, 21, 21, 22, 22, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 31, 32, 32, 33 }, aid2 { 13, 20, 31, 18, 20, 23, 30, 49, 30, 11, 12, 16, 15, 18, 20, 23, 27, 44, 14, 17, 21, 22, 14, 18, 34, 23, 35, 36, 19, 37, 19, 38, 39, 24, 40, 25, 41, 26, 42, 26, 43, 30, 28, 29, 31, 45, 32, 46, 33, 33, 47, 48 }, order { single, single, single, double, double, double, single, 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, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 13, ltop 1, lbottom 18, right 14, rtop 11, 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 }, conformers { { x { { 52647, 10, -4 }, { 120457, 10, -4 }, { 67541, 10, -4 }, { 63862, 10, -4 }, { 76609, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 68474, 10, -4 }, { 92432, 10, -4 }, { 3675, 10, -3 }, { 2866, 10, -3 }, { 53692, 10, -4 }, { 46261, 10, -4 }, { 78419, 10, -4 }, { 2057, 10, -3 }, { 3366, 10, -3 }, { 63474, 10, -4 }, { 2366, 10, -3 }, { 61783, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 82486, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 96499, 10, -4 }, { 106444, 10, -4 }, { 90621, 10, -4 }, { 2866, 10, -3 }, { 110512, 10, -4 }, { 94689, 10, -4 }, { 104634, 10, -4 }, { 4755, 10, -3 }, { 77987, 10, -4 }, { 84435, 10, -4 }, { 14674, 10, -4 }, { 37304, 10, -4 }, { 20016, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 96076, 10, -4 }, { 110089, 10, -4 }, { 84455, 10, -4 }, { 91044, 10, -4 }, { 107156, 10, -4 }, { 2, 10, 0 } }, y { { 17678, 10, -4 }, { 45901, 10, -4 }, { -3482, 10, -4 }, { 31527, 10, -4 }, { 32585, 10, -4 }, { -46746, 10, -4 }, { -46746, 10, -4 }, { -1746, 10, -4 }, { 14314, 10, -4 }, { 2554, 10, -3 }, { 4132, 10, -4 }, { -11746, 10, -4 }, { 7733, 10, -4 }, { 1041, 10, -4 }, { 15359, 10, -4 }, { 4132, 10, -4 }, { 13642, 10, -4 }, { 5654, 10, -4 }, { 13642, 10, -4 }, { 21745, 10, -4 }, { -16746, 10, -4 }, { -16746, 10, -4 }, { 24495, 10, -4 }, { -26746, 10, -4 }, { -26746, 10, -4 }, { -31746, 10, -4 }, { 34675, 10, -4 }, { 35721, 10, -4 }, { 42766, 10, -4 }, { -41746, 10, -4 }, { 44856, 10, -4 }, { 51901, 10, -4 }, { 52946, 10, -4 }, { -5023, 10, -4 }, { 9174, 10, -4 }, { 13859, 10, -4 }, { 2216, 10, -4 }, { 18658, 10, -4 }, { 18658, 10, -4 }, { -13646, 10, -4 }, { -13646, 10, -4 }, { -29846, 10, -4 }, { -29846, 10, -4 }, { 20524, 10, -4 }, { 30705, 10, -4 }, { 42117, 10, -4 }, { 56917, 10, -4 }, { 5861, 10, -3 }, { -52946, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 11, 12, 12, 16, 17, 21, 22, 24, 25, 27, 27, 28, 29, 31, 32 }, aid2 { 11, 16, 17, 21, 22, 19, 19, 24, 25, 26, 26, 28, 29, 31, 32, 33, 33 } } } } } }, 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 { 829, 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 7 }, { 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 2 }, { 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 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 "2021.05.07" }, value binary '00000371E07B3900400000000000000000000000000162C000003060 0000000000000001D000001F04100800000C08C1DE0C3CC893CC1208A80335F75C008280207502 3008D821B86CD80866F2C095B194710864D621C8D98798D9239E08000000000000001000000000 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 "4-[2-[(Z)-[3-[2-(3-fluoroanilino)-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 "2021.05.07" }, value sval "4-[2-[(Z)-[3-[2-(3-fluoroanilino)-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 "2021.05.07" }, value sval "4-[2-[(Z)-[3-[2-(3-fluoroanilino)-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 "2021.05.07" }, value sval "4-[2-[(Z)-[3-[2-(3-fluoroanilino)-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 "2021.05.07" }, value sval "4-[2-[(Z)-[3-[2-[(3-fluorophenyl)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 "2021.05.07" }, value sval "4-[2-[(Z)-[3-[2-(3-fluoroanilino)-2-keto-ethyl]-2,4-diketo -thiazolidin-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 "2021.05.07" }, value sval "InChI=1S/C23H16FN3O5S/c24-15-3-1-4-16(11-15)25-20(28)13-27 -21(29)19(33-23(27)32)12-18-5-2-10-26(18)17-8-6-14(7-9-17)22(30)31/h1-12H,13H2 ,(H,25,28)(H,30,31)/b19-12-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HIRVYSOAMDJJLZ-UNOMPAQXSA-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 "465.07946996" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H16FN3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "465.5" }, { 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(=CC(=C1)F)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 "C1=CC(=CC(=C1)F)NC(=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 { 134, 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 "465.07946996" } }, 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 } } }