PC-Compounds ::= { { id { id cid 9485945 }, 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 }, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26 }, aid2 { 10, 12, 27, 16, 24, 11, 28, 9, 11, 12, 12, 18, 28, 45, 46, 15, 29, 30, 11, 13, 14, 31, 16, 17, 32, 33, 34, 19, 20, 35, 22, 23, 21, 36, 21, 37, 38, 25, 39, 26, 40, 28, 41, 42, 27, 43, 27, 44 }, order { single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { planar { left 10, ltop 1, lbottom 11, right 13, rtop 31, rbottom 14, parity opposite, 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 }, conformers { { x { { 78376, 10, -4 }, { 68714, 10, -4 }, { 5135, 10, -3 }, { 88546, 10, -4 }, { 3403, 10, -3 }, { 93158, 10, -4 }, { 92225, 10, -4 }, { 25369, 10, -4 }, { 103103, 10, -4 }, { 77331, 10, -4 }, { 86466, 10, -4 }, { 88158, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 108981, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 86347, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 90414, 10, -4 }, { 76402, 10, -4 }, { 4269, 10, -3 }, { 84537, 10, -4 }, { 70524, 10, -4 }, { 74592, 10, -4 }, { 3403, 10, -3 }, { 101394, 10, -4 }, { 108675, 10, -4 }, { 63301, 10, -4 }, { 113997, 10, -4 }, { 112625, 10, -4 }, { 103965, 10, -4 }, { 827, 10, -2 }, { 54641, 10, -4 }, { 827, 10, -2 }, { 68671, 10, -4 }, { 96581, 10, -4 }, { 7388, 10, -3 }, { 38705, 10, -4 }, { 46675, 10, -4 }, { 87058, 10, -4 }, { 64358, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 } }, y { { 685, 10, -4 }, { 4426, 10, -3 }, { -2426, 10, -3 }, { -23109, 10, -4 }, { -1426, 10, -3 }, { -5896, 10, -4 }, { 119, 10, -2 }, { -2926, 10, -3 }, { -6941, 10, -4 }, { -926, 10, -3 }, { -13328, 10, -4 }, { 2764, 10, -4 }, { -1426, 10, -3 }, { -2426, 10, -3 }, { 1149, 10, -4 }, { -2926, 10, -3 }, { -2926, 10, -3 }, { 1999, 10, -3 }, { -3926, 10, -3 }, { -3926, 10, -3 }, { -4426, 10, -3 }, { 29125, 10, -4 }, { 18944, 10, -4 }, { -2926, 10, -3 }, { 37215, 10, -4 }, { 27035, 10, -4 }, { 3617, 10, -3 }, { -2426, 10, -3 }, { -12901, 10, -4 }, { -9659, 10, -4 }, { -1116, 10, -3 }, { -2496, 10, -4 }, { 6165, 10, -4 }, { 4793, 10, -4 }, { -2616, 10, -3 }, { -4236, 10, -3 }, { -4236, 10, -3 }, { -5046, 10, -3 }, { 29773, 10, -4 }, { 1328, 10, -3 }, { -3401, 10, -3 }, { -3401, 10, -3 }, { 42879, 10, -4 }, { 26386, 10, -4 }, { -2616, 10, -3 }, { -3546, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 16, 17, 18, 18, 19, 20, 22, 23, 25, 26 }, aid2 { 16, 17, 19, 20, 22, 23, 21, 21, 25, 26, 27, 27 } } } } } }, 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 { 647, 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 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 '00000371E07B31004000000000000000000000000001600000003060 00000000000000014000001F04100000000C0CE1D80E33C683400408A802255274028218016022 100988004E6CC80E262284B99F833820E4D61188E98790C0200E00000000000800000000000000 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 "2-[2-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-thiazolid in-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 "2021.05.07" }, value sval "2-[2-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-5-thiazol idinylidene]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 "2-[2-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-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 "2021.05.07" }, value sval "2-[2-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiaz olidin-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 "2021.05.07" }, value sval "2-[2-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxidanylidene -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 "2021.05.07" }, value sval "2-[2-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-keto-thiazoli din-5-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/C20H18FN3O3S/c1-2-24-19(26)17(28-20(24)23-15-9-7- 14(21)8-10-15)11-13-5-3-4-6-16(13)27-12-18(22)25/h3-11H,2,12H2,1H3,(H2,22,25)/ b17-11+,23-20?" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CKYIRAXWJFOCMB-DJCXZETLSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 36, 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 "399.10529078" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H18FN3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "399.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C(=O)C(=CC2=CC=CC=C2OCC(=O)N)SC1=NC3=CC=C(C=C3)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C(=O)/C(=C\C2=CC=CC=C2OCC(=O)N)/SC1=NC3=CC=C(C=C3)F" }, { 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 { 11, 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 "399.10529078" } }, count { heavy-atom 28, 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 } } }