PC-Compounds ::= { { id { id cid 6299659 }, 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 }, element { s, f, 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, 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, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 13, 16, 14, 19, 23, 28, 8, 9, 12, 10, 11, 13, 13, 19, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 14, 15, 17, 18, 38, 19, 21, 20, 39, 20, 40, 41, 22, 42, 23, 24, 25, 26, 43, 27, 44, 27, 45, 46, 29, 47, 48, 49, 50, 51 }, order { single, single, single, double, single, single, single, single, single, single, single, single, double, 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, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 16, ltop 1, lbottom 19, right 21, rtop 22, rbottom 42, 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 }, conformers { { x { { 52623, 10, -4 }, { 43393, 10, -4 }, { 71591, 10, -4 }, { 3808, 10, -3 }, { 60714, 10, -4 }, { 60714, 10, -4 }, { 68804, 10, -4 }, { 52053, 10, -4 }, { 69374, 10, -4 }, { 52053, 10, -4 }, { 69374, 10, -4 }, { 60714, 10, -4 }, { 60714, 10, -4 }, { 52053, 10, -4 }, { 69374, 10, -4 }, { 55714, 10, -4 }, { 52053, 10, -4 }, { 69374, 10, -4 }, { 65714, 10, -4 }, { 60714, 10, -4 }, { 49836, 10, -4 }, { 3989, 10, -3 }, { 34013, 10, -4 }, { 35823, 10, -4 }, { 24067, 10, -4 }, { 25878, 10, -4 }, { 2, 10, 0 }, { 32202, 10, -4 }, { 3627, 10, -3 }, { 49933, 10, -4 }, { 45947, 10, -4 }, { 7548, 10, -3 }, { 71494, 10, -4 }, { 45947, 10, -4 }, { 49933, 10, -4 }, { 71494, 10, -4 }, { 7548, 10, -3 }, { 74743, 10, -4 }, { 46684, 10, -4 }, { 74743, 10, -4 }, { 60714, 10, -4 }, { 52357, 10, -4 }, { 39467, 10, -4 }, { 20423, 10, -4 }, { 23356, 10, -4 }, { 13834, 10, -4 }, { 27895, 10, -4 }, { 27062, 10, -4 }, { 30606, 10, -4 }, { 38791, 10, -4 }, { 41934, 10, -4 } }, y { { -7436, 10, -4 }, { 38442, 10, -4 }, { -25036, 10, -4 }, { -41217, 10, -4 }, { 28442, 10, -4 }, { 8442, 10, -4 }, { -7436, 10, -4 }, { 23442, 10, -4 }, { 23442, 10, -4 }, { 13442, 10, -4 }, { 13442, 10, -4 }, { 38442, 10, -4 }, { -1558, 10, -4 }, { 43442, 10, -4 }, { 43442, 10, -4 }, { -16946, 10, -4 }, { 53442, 10, -4 }, { 53442, 10, -4 }, { -16946, 10, -4 }, { 58442, 10, -4 }, { -25036, 10, -4 }, { -23991, 10, -4 }, { -32081, 10, -4 }, { -14856, 10, -4 }, { -31036, 10, -4 }, { -1381, 10, -3 }, { -219, 10, -2 }, { -49307, 10, -4 }, { -58442, 10, -4 }, { 29268, 10, -4 }, { 22366, 10, -4 }, { 22366, 10, -4 }, { 29268, 10, -4 }, { 14519, 10, -4 }, { 7616, 10, -4 }, { 7616, 10, -4 }, { 14519, 10, -4 }, { 40342, 10, -4 }, { 56542, 10, -4 }, { 56542, 10, -4 }, { 64642, 10, -4 }, { -307, 10, -2 }, { -984, 10, -3 }, { -36052, 10, -4 }, { -8146, 10, -4 }, { -21252, 10, -4 }, { -44847, 10, -4 }, { -52774, 10, -4 }, { -60964, 10, -4 }, { -64106, 10, -4 }, { -55921, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 14, 15, 17, 18, 22, 22, 23, 24, 25, 26 }, aid2 { 14, 15, 17, 18, 20, 20, 23, 24, 25, 26, 27, 27 } } } } } }, 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 { 648, 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 0 }, { 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 '00000371E07B31004000000000000000000000000001000000003C60 80000000000000014000001F04000000000C0CE1D80E33C683000408A802255274008218016122 100988000E6CC80C6622C4B99B963828E4C011C8E98790C0200E00000000000800000000000000 100000000000000000'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 "(5Z)-5-[(2-ethoxyphenyl)methylene]-2-[4-(2-fluorophenyl)pi perazin-1-yl]thiazol-4-one" }, { 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 "(5Z)-5-[(2-ethoxyphenyl)methylidene]-2-[4-(2-fluorophenyl) -1-piperazinyl]-4-thiazolone" }, { 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 "(5Z)-5-[(2-ethoxyphenyl)methylidene]-2-[4-(2-fluoro phenyl)piperazin-1-yl]-1,3-thiazol-4-one" }, { 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 "(5Z)-5-[(2-ethoxyphenyl)methylidene]-2-[4-(2-fluorophenyl) piperazin-1-yl]-1,3-thiazol-4-one" }, { 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 "(5Z)-5-[(2-ethoxyphenyl)methylidene]-2-[4-(2-fluorophenyl) piperazin-1-yl]-1,3-thiazol-4-one" }, { 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 "(5Z)-5-(2-ethoxybenzylidene)-2-[4-(2-fluorophenyl)piperazi no]-2-thiazolin-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H22FN3O2S/c1-2-28-19-10-6-3-7-16(19)15-20-21(2 7)24-22(29-20)26-13-11-25(12-14-26)18-9-5-4-8-17(18)23/h3-10,15H,2,11-14H2,1H3 /b20-15-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RQUPPXJGYZFPER-HKWRFOASSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 45, 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 "411.14167629" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H22FN3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "411.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=CC=CC=C1C=C2C(=O)N=C(S2)N3CCN(CC3)C4=CC=CC=C4F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=CC=CC=C1/C=C\2/C(=O)N=C(S2)N3CCN(CC3)C4=CC=CC=C4F" }, { 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 { 704, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "411.14167629" } }, count { heavy-atom 29, 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 } } }