PC-Compounds ::= { { id { id cid 20110832 }, 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 }, element { s, f, o, o, o, o, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 16, 19, 17, 22, 29, 31, 28, 32, 33, 11, 12, 15, 13, 14, 16, 16, 22, 33, 55, 56, 13, 34, 35, 14, 36, 37, 38, 39, 40, 41, 17, 18, 20, 21, 42, 22, 24, 23, 43, 23, 44, 45, 25, 46, 26, 27, 28, 47, 30, 48, 29, 30, 49, 33, 50, 51, 52, 53, 54 }, order { single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 19, ltop 1, lbottom 22, right 24, rtop 25, rbottom 46, 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, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 63776, 10, -4 }, { 108438, 10, -4 }, { 48255, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 100303, 10, -4 }, { 80413, 10, -4 }, { 65468, 10, -4 }, { 63301, 10, -4 }, { 94426, 10, -4 }, { 96236, 10, -4 }, { 8448, 10, -3 }, { 86291, 10, -4 }, { 110249, 10, -4 }, { 70468, 10, -4 }, { 114316, 10, -4 }, { 116127, 10, -4 }, { 54641, 10, -4 }, { 124261, 10, -4 }, { 126072, 10, -4 }, { 55686, 10, -4 }, { 130139, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 92717, 10, -4 }, { 99998, 10, -4 }, { 102252, 10, -4 }, { 95804, 10, -4 }, { 78464, 10, -4 }, { 84913, 10, -4 }, { 88, 10, -1 }, { 80718, 10, -4 }, { 113605, 10, -4 }, { 126783, 10, -4 }, { 129716, 10, -4 }, { 136305, 10, -4 }, { 40611, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 63301, 10, -4 }, { 68671, 10, -4 } }, y { { 23214, 10, -4 }, { 9239, 10, -4 }, { 43918, 10, -4 }, { -17718, 10, -4 }, { -7718, 10, -4 }, { -37718, 10, -4 }, { 2751, 10, -3 }, { 296, 10, -2 }, { 39306, 10, -4 }, { -37718, 10, -4 }, { 1942, 10, -3 }, { 36645, 10, -4 }, { 20465, 10, -4 }, { 37691, 10, -4 }, { 26465, 10, -4 }, { 30646, 10, -4 }, { 17329, 10, -4 }, { 34555, 10, -4 }, { 27282, 10, -4 }, { 16284, 10, -4 }, { 3351, 10, -3 }, { 37227, 10, -4 }, { 24374, 10, -4 }, { 22282, 10, -4 }, { 12282, 10, -4 }, { 7282, 10, -4 }, { 7282, 10, -4 }, { -2718, 10, -4 }, { -7718, 10, -4 }, { -2718, 10, -4 }, { -22718, 10, -4 }, { -2718, 10, -4 }, { -32718, 10, -4 }, { 1346, 10, -3 }, { 16702, 10, -4 }, { 38145, 10, -4 }, { 4283, 10, -3 }, { 18965, 10, -4 }, { 1428, 10, -3 }, { 4365, 10, -3 }, { 40409, 10, -4 }, { 40219, 10, -4 }, { 1062, 10, -3 }, { 38526, 10, -4 }, { 23726, 10, -4 }, { 25382, 10, -4 }, { 10382, 10, -4 }, { 10382, 10, -4 }, { -5818, 10, -4 }, { -23795, 10, -4 }, { -16892, 10, -4 }, { 2651, 10, -4 }, { 382, 10, -4 }, { -8088, 10, -4 }, { -43918, 10, -4 }, { -34618, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 17, 18, 20, 21, 25, 25, 26, 27, 28, 29 }, aid2 { 17, 18, 20, 21, 23, 23, 26, 27, 28, 30, 29, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 786, 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 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 7 }, { 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 '00000371E07BB9004000000000000000000000000001000000003C60 80000000000000014000001F04100000000C0CE1D80E33C683400408A802255274028218016122 100988004EECC80F6622C4B99F97382AE4D011CAE98790C0100E20000100000040004000020000 008000000000000000'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-(2-fluorophenyl)piperazin-1-yl]-4-oxo-thia zol-5-ylidene]methyl]-2-methoxy-phenoxy]acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-[(Z)-[2-[4-(2-fluorophenyl)-1-piperazinyl]-4-oxo-5-th iazolylidene]methyl]-2-methoxyphenoxy]acetamide" }, { 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-(2-fluorophenyl)piperazin-1-yl]-4-o xo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]acetamide" }, { 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-(2-fluorophenyl)piperazin-1-yl]-4-oxo-1,3- thiazol-5-ylidene]methyl]-2-methoxyphenoxy]acetamide" }, { 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-(2-fluorophenyl)piperazin-1-yl]-4-oxidanyl idene-1,3-thiazol-5-ylidene]methyl]-2-methoxy-phenoxy]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-(2-fluorophenyl)piperazino]-4-keto-2-thiaz olin-5-ylidene]methyl]-2-methoxy-phenoxy]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/C23H23FN4O4S/c1-31-19-12-15(6-7-18(19)32-14-21(25 )29)13-20-22(30)26-23(33-20)28-10-8-27(9-11-28)17-5-3-2-4-16(17)24/h2-7,12-13H ,8-11,14H2,1H3,(H2,25,29)/b20-13-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AHEVGNZENJEFIM-MOSHPQCFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "470.14240456" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H23FN4O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "470.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=CC(=C1)C=C2C(=O)N=C(S2)N3CCN(CC3)C4=CC=CC=C4F)OCC (=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=CC(=C1)/C=C\2/C(=O)N=C(S2)N3CCN(CC3)C4=CC=CC=C4F) OCC(=O)N" }, { 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 { 123, 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 "470.14240456" } }, 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 } } }