PC-Compounds ::= { { id { id cid 23823231 }, 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 }, element { s, f, 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, 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, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 11, 13, 28, 12, 18, 21, 23, 9, 11, 12, 10, 11, 22, 23, 40, 10, 29, 30, 31, 32, 13, 14, 15, 33, 16, 17, 19, 34, 20, 35, 19, 20, 36, 37, 23, 38, 39, 24, 25, 26, 41, 27, 42, 28, 43, 28, 44 }, order { single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 13, ltop 1, lbottom 12, right 14, rtop 15, rbottom 33, 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 }, conformers { { x { { 100878, 10, -4 }, { 2, 10, 0 }, { 97788, 10, -4 }, { 65, 10, -1 }, { 55, 10, -1 }, { 110388, 10, -4 }, { 119851, 10, -4 }, { 4, 10, 0 }, { 119851, 10, -4 }, { 125687, 10, -4 }, { 110388, 10, -4 }, { 100878, 10, -4 }, { 95, 10, -1 }, { 85, 10, -1 }, { 8, 10, 0 }, { 7, 10, 0 }, { 85, 10, -1 }, { 7, 10, 0 }, { 65, 10, -1 }, { 8, 10, 0 }, { 55, 10, -1 }, { 35, 10, -1 }, { 5, 10, 0 }, { 25, 10, -1 }, { 4, 10, 0 }, { 2, 10, 0 }, { 35, 10, -1 }, { 25, 10, -1 }, { 125224, 10, -4 }, { 11734, 10, -3 }, { 130295, 10, -4 }, { 130295, 10, -4 }, { 819, 10, -2 }, { 669, 10, -2 }, { 912, 10, -2 }, { 588, 10, -2 }, { 831, 10, -2 }, { 56077, 10, -4 }, { 49174, 10, -4 }, { 369, 10, -2 }, { 219, 10, -2 }, { 462, 10, -2 }, { 138, 10, -2 }, { 381, 10, -2 } }, y { { 22081, 10, -4 }, { -47772, 10, -4 }, { 47772, 10, -4 }, { -447, 10, -3 }, { -21791, 10, -4 }, { 35171, 10, -4 }, { 22123, 10, -4 }, { -1313, 10, -3 }, { 38218, 10, -4 }, { 30171, 10, -4 }, { 25171, 10, -4 }, { 38261, 10, -4 }, { 30171, 10, -4 }, { 30171, 10, -4 }, { 2151, 10, -3 }, { 2151, 10, -3 }, { 1285, 10, -3 }, { 419, 10, -3 }, { 1285, 10, -3 }, { 419, 10, -3 }, { -447, 10, -3 }, { -21791, 10, -4 }, { -1313, 10, -3 }, { -21791, 10, -4 }, { -30451, 10, -4 }, { -30451, 10, -4 }, { -39111, 10, -4 }, { -39111, 10, -4 }, { 4131, 10, -3 }, { 43887, 10, -4 }, { 26024, 10, -4 }, { 34318, 10, -4 }, { 3554, 10, -3 }, { 2688, 10, -3 }, { 1285, 10, -3 }, { 1285, 10, -3 }, { -1179, 10, -4 }, { 1636, 10, -4 }, { -235, 10, -3 }, { -7761, 10, -4 }, { -16421, 10, -4 }, { -30451, 10, -4 }, { -30451, 10, -4 }, { -44481, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 12, 13, 15, 15, 16, 17, 18, 18, 22, 22, 24, 25, 26, 27 }, aid2 { 11, 13, 11, 12, 13, 14, 16, 17, 19, 20, 19, 20, 24, 25, 26, 27, 28, 28 } } } } } }, 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 { 668, 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 '00000371E07B31004000000000000000000000000001620000003060 00000000100000014000001F04100000000C0CE1D80E31C683C00408A802255274028218016122 100988004E6CC80E6622C4B99F973828E4D611D8E98790C0000E20000000000000004000000000 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 "N-(4-fluorophenyl)-2-[4-[(3-oxo-5,6-dihydroimidazo[2,1-b]t hiazol-2-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 "2021.05.07" }, value sval "N-(4-fluorophenyl)-2-[4-[(3-oxo-5,6-dihydroimidazo[2,1-b]t hiazol-2-ylidene)methyl]phenoxy]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 "N-(4-fluorophenyl)-2-[4-[(3-oxo-5,6-dihydroimidazo[ 2,1-b][1,3]thiazol-2-ylidene)methyl]phenoxy]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(4-fluorophenyl)-2-[4-[(3-oxo-5,6-dihydroimidazo[2,1-b][ 1,3]thiazol-2-ylidene)methyl]phenoxy]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(4-fluorophenyl)-2-[4-[(3-oxidanylidene-5,6-dihydroimida zo[2,1-b][1,3]thiazol-2-ylidene)methyl]phenoxy]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(4-fluorophenyl)-2-[4-[(3-keto-5,6-dihydroimidazo[2,1-b] thiazol-2-ylidene)methyl]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/C20H16FN3O3S/c21-14-3-5-15(6-4-14)23-18(25)12-27- 16-7-1-13(2-8-16)11-17-19(26)24-10-9-22-20(24)28-17/h1-8,11H,9-10,12H2,(H,23,2 5)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JOBUKKLYZALOPJ-UHFFFAOYSA-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 "397.08964072" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H16FN3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "397.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN2C(=O)C(=CC3=CC=C(C=C3)OCC(=O)NC4=CC=C(C=C4)F)SC2=N1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN2C(=O)C(=CC3=CC=C(C=C3)OCC(=O)NC4=CC=C(C=C4)F)SC2=N1" }, { 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 { 963, 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 "397.08964072" } }, count { heavy-atom 28, 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 } } }