PC-Compounds ::= { { id { id cid 5037609 }, 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, 55, 56, 57, 58, 59, 60 }, element { s, f, 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35 }, aid2 { 12, 13, 36, 14, 25, 11, 19, 26, 29, 10, 11, 12, 12, 20, 29, 30, 56, 14, 37, 38, 13, 15, 39, 40, 16, 41, 17, 18, 21, 42, 22, 43, 21, 22, 23, 24, 44, 45, 27, 46, 28, 47, 50, 51, 52, 29, 48, 49, 31, 53, 31, 54, 32, 33, 55, 34, 57, 35, 58, 36, 59, 36, 60 }, order { single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 13, ltop 1, lbottom 11, right 15, rtop 16, rbottom 41, 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, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 63776, 10, -4 }, { 2866, 10, -3 }, { 67725, 10, -4 }, { 48255, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 65468, 10, -4 }, { 80413, 10, -4 }, { 2866, 10, -3 }, { 69535, 10, -4 }, { 55686, 10, -4 }, { 70468, 10, -4 }, { 54641, 10, -4 }, { 63657, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 8448, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 94426, 10, -4 }, { 78602, 10, -4 }, { 61847, 10, -4 }, { 3732, 10, -3 }, { 98493, 10, -4 }, { 8267, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 92615, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 74675, 10, -4 }, { 73842, 10, -4 }, { 58517, 10, -4 }, { 5935, 10, -3 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 9807, 10, -3 }, { 72436, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 66863, 10, -4 }, { 58202, 10, -4 }, { 56831, 10, -4 }, { 104659, 10, -4 }, { 79026, 10, -4 }, { 95137, 10, -4 }, { 23291, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 } }, y { { 25195, 10, -4 }, { -75738, 10, -4 }, { 67648, 10, -4 }, { 45899, 10, -4 }, { -15738, 10, -4 }, { -35738, 10, -4 }, { 41287, 10, -4 }, { 31581, 10, -4 }, { -35738, 10, -4 }, { 50422, 10, -4 }, { 39207, 10, -4 }, { 32626, 10, -4 }, { 29262, 10, -4 }, { 58512, 10, -4 }, { 24262, 10, -4 }, { 14262, 10, -4 }, { 9262, 10, -4 }, { 9262, 10, -4 }, { -5738, 10, -4 }, { 22446, 10, -4 }, { -738, 10, -4 }, { -738, 10, -4 }, { 214, 10, -2 }, { 14355, 10, -4 }, { 75738, 10, -4 }, { -20738, 10, -4 }, { 12265, 10, -4 }, { 522, 10, -3 }, { -30738, 10, -4 }, { -45738, 10, -4 }, { 4175, 10, -4 }, { -50738, 10, -4 }, { -50738, 10, -4 }, { -60738, 10, -4 }, { -60738, 10, -4 }, { -65738, 10, -4 }, { 46955, 10, -4 }, { 54882, 10, -4 }, { 61979, 10, -4 }, { 54052, 10, -4 }, { 27362, 10, -4 }, { 12362, 10, -4 }, { 12362, 10, -4 }, { -3838, 10, -4 }, { -3838, 10, -4 }, { 26416, 10, -4 }, { 15004, 10, -4 }, { -14912, 10, -4 }, { -21814, 10, -4 }, { 79382, 10, -4 }, { 80754, 10, -4 }, { 72094, 10, -4 }, { 11617, 10, -4 }, { 204, 10, -4 }, { -1489, 10, -4 }, { -32638, 10, -4 }, { -47638, 10, -4 }, { -47638, 10, -4 }, { -63838, 10, -4 }, { -63838, 10, -4 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 16, 16, 17, 18, 19, 19, 20, 20, 23, 24, 27, 28, 30, 30, 32, 33, 34, 35 }, aid2 { 15, 17, 18, 21, 22, 21, 22, 23, 24, 27, 28, 31, 31, 32, 33, 34, 35, 36, 36 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 801, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 9 }, { 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 "2021.10.14" }, value binary '00000371E07B39004000000000000000000000000001600000003060 C0000000000000015000001F04100000000C0CE1D80E33C683C00408A802255274028218016122 100988004E6CC80E2622C4B99F873828E4D611D8E98790C0000E20000000000000004000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4-fluorophenyl)-2-[4-[[3-(2-methoxyethyl)-4-oxo-2-pheny limino-thiazolidin-5-ylidene]methyl]phenoxy]acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4-fluorophenyl)-2-[4-[[3-(2-methoxyethyl)-4-oxo-2-pheny limino-5-thiazolidinylidene]methyl]phenoxy]acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4-fluorophenyl)-2-[4-[[3-(2-methoxyethyl)-4-oxo- 2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4-fluorophenyl)-2-[4-[[3-(2-methoxyethyl)-4-oxo-2-pheny limino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4-fluorophenyl)-2-[4-[[3-(2-methoxyethyl)-4-oxidanylide ne-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4-fluorophenyl)-2-[4-[[4-keto-3-(2-methoxyethyl)-2-phen ylimino-thiazolidin-5-ylidene]methyl]phenoxy]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H24FN3O4S/c1-34-16-15-31-26(33)24(36-27(31)30- 21-5-3-2-4-6-21)17-19-7-13-23(14-8-19)35-18-25(32)29-22-11-9-20(28)10-12-22/h2 -14,17H,15-16,18H2,1H3,(H,29,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XFKDFZDYZFFQOX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "505.14715559" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H24FN3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "505.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COCCN1C(=O)C(=CC2=CC=C(C=C2)OCC(=O)NC3=CC=C(C=C3)F)SC1=NC4 =CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COCCN1C(=O)C(=CC2=CC=C(C=C2)OCC(=O)NC3=CC=C(C=C3)F)SC1=NC4 =CC=CC=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 106, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "505.14715559" } }, count { heavy-atom 36, 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 } } }