PC-Compounds ::= { { id { id cid 41464369 }, 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 }, element { s, f, f, f, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 15, 15, 16, 17, 17, 18, 19, 19, 19, 20, 21, 21, 22, 24, 24, 24, 25, 25, 26, 26, 28, 28, 28, 30, 30, 31, 32, 32, 33, 33, 33 }, aid2 { 14, 17, 29, 29, 29, 16, 28, 23, 24, 32, 33, 23, 27, 15, 27, 41, 14, 18, 13, 14, 34, 35, 23, 36, 37, 16, 20, 21, 18, 25, 26, 20, 22, 29, 38, 22, 39, 40, 27, 42, 43, 30, 44, 31, 45, 32, 46, 47, 31, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 46783, 10, -4 }, { 147619, 10, -4 }, { 137619, 10, -4 }, { 137619, 10, -4 }, { 97619, 10, -4 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 107619, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 112619, 10, -4 }, { 107619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 127619, 10, -4 }, { 122619, 10, -4 }, { 112619, 10, -4 }, { 122619, 10, -4 }, { 77619, 10, -4 }, { 92619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 97619, 10, -4 }, { 92619, 10, -4 }, { 137619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 82619, 10, -4 }, { 67619, 10, -4 }, { 68445, 10, -4 }, { 61542, 10, -4 }, { 61793, 10, -4 }, { 68695, 10, -4 }, { 125719, 10, -4 }, { 109519, 10, -4 }, { 125719, 10, -4 }, { 110719, 10, -4 }, { 98445, 10, -4 }, { 91542, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 91542, 10, -4 }, { 98445, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 83695, 10, -4 }, { 76793, 10, -4 }, { 67619, 10, -4 }, { 61419, 10, -4 }, { 67619, 10, -4 } }, y { { 33358, 10, -4 }, { -1799, 10, -3 }, { -2799, 10, -3 }, { -799, 10, -3 }, { -1799, 10, -3 }, { 799, 10, -3 }, { -35311, 10, -4 }, { 25311, 10, -4 }, { -933, 10, -3 }, { -67, 10, -3 }, { 17264, 10, -4 }, { 25311, 10, -4 }, { 16651, 10, -4 }, { 25311, 10, -4 }, { -933, 10, -3 }, { -1799, 10, -3 }, { 30311, 10, -4 }, { 20311, 10, -4 }, { -1799, 10, -3 }, { -933, 10, -3 }, { -26651, 10, -4 }, { -26651, 10, -4 }, { 16651, 10, -4 }, { 799, 10, -3 }, { 35311, 10, -4 }, { 15311, 10, -4 }, { -67, 10, -3 }, { -26651, 10, -4 }, { -1799, 10, -3 }, { 30311, 10, -4 }, { 20311, 10, -4 }, { -26651, 10, -4 }, { -35311, 10, -4 }, { 27431, 10, -4 }, { 31417, 10, -4 }, { 1453, 10, -3 }, { 10545, 10, -4 }, { -3961, 10, -4 }, { -3202, 10, -3 }, { -3202, 10, -3 }, { 4699, 10, -4 }, { 10111, 10, -4 }, { 14096, 10, -4 }, { 41511, 10, -4 }, { 9111, 10, -4 }, { -32756, 10, -4 }, { -28771, 10, -4 }, { 33411, 10, -4 }, { 17211, 10, -4 }, { -20545, 10, -4 }, { -2453, 10, -3 }, { -29111, 10, -4 }, { -35311, 10, -4 }, { -41511, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 11, 11, 15, 15, 16, 17, 17, 18, 19, 19, 21, 25, 26, 30 }, aid2 { 14, 17, 14, 18, 16, 20, 21, 18, 25, 26, 20, 22, 22, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 654, 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 10 }, { 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 11 }, { 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 '00000371E07B39804000000000000000000000000001600000003060 0000000000005801F400001F04100000000C0CA1DE1232CFB2C81408AC0325F25C0283F8A0612A 3848983D776C980F26B2E4B19F873828E4D411FAE807B4C0000E20000040000011004000008000 002200000000000000'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-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxo- ethyl] 3-(1,3-benzothiazol-2-yl)propanoate" }, { 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 "3-(1,3-benzothiazol-2-yl)propanoic acid [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] ester" }, { 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-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoe thyl] 3-(1,3-benzothiazol-2-yl)propanoate" }, { 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-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoe thyl] 3-(1,3-benzothiazol-2-yl)propanoate" }, { 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-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]amino]- 2-oxidanylidene-ethyl] 3-(1,3-benzothiazol-2-yl)propanoate" }, { 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 "3-(1,3-benzothiazol-2-yl)propionic acid [2-keto-2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]ethyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H21F3N2O5S/c1-30-10-11-31-17-7-6-14(22(23,24)2 5)12-16(17)26-19(28)13-32-21(29)9-8-20-27-15-4-2-3-5-18(15)33-20/h2-7,12H,8-11 ,13H2,1H3,(H,26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QXEQADMUXGOPIG-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 { 41, 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 "482.11232743" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H21F3N2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "482.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COCCOC1=C(C=C(C=C1)C(F)(F)F)NC(=O)COC(=O)CCC2=NC3=CC=CC=C3 S2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COCCOC1=C(C=C(C=C1)C(F)(F)F)NC(=O)COC(=O)CCC2=NC3=CC=CC=C3 S2" }, { 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 { 115, 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 "482.11232743" } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }