PC-Compounds ::= { { id { id cid 24762046 }, 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, 57, 58, 59, 60 }, element { f, f, f, o, o, 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, c, h, h, 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, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 25, 25, 26, 27, 27, 28, 29, 29, 30, 32, 32, 32, 33, 33, 33, 34 }, aid2 { 31, 31, 31, 23, 31, 28, 32, 26, 53, 34, 59, 35, 60, 34, 35, 16, 17, 40, 18, 22, 42, 14, 15, 16, 18, 36, 37, 17, 19, 21, 20, 38, 39, 23, 41, 24, 43, 44, 45, 46, 25, 47, 48, 24, 49, 26, 27, 28, 29, 50, 30, 30, 51, 52, 33, 54, 55, 56, 57, 58, 35 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, 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, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 1366, 10, -3 }, { 0, 10, 0 }, { 366, 10, -3 }, { 1732, 10, -3 }, { 10433, 10, -3 }, { 98117, 10, -4 }, { 48654, 10, -4 }, { 74635, 10, -4 }, { 57314, 10, -4 }, { 65974, 10, -4 }, { 52764, 10, -4 }, { 68762, 10, -4 }, { 52764, 10, -4 }, { 5587, 10, -3 }, { 43301, 10, -4 }, { 586, 10, -2 }, { 43301, 10, -4 }, { 65655, 10, -4 }, { 34641, 10, -4 }, { 34641, 10, -4 }, { 686, 10, -2 }, { 78547, 10, -4 }, { 25981, 10, -4 }, { 25981, 10, -4 }, { 81654, 10, -4 }, { 91438, 10, -4 }, { 74975, 10, -4 }, { 94545, 10, -4 }, { 78082, 10, -4 }, { 87867, 10, -4 }, { 866, 10, -3 }, { 107437, 10, -4 }, { 117222, 10, -4 }, { 57314, 10, -4 }, { 65974, 10, -4 }, { 55664, 10, -4 }, { 49732, 10, -4 }, { 65861, 10, -4 }, { 71793, 10, -4 }, { 5469, 10, -3 }, { 34641, 10, -4 }, { 64621, 10, -4 }, { 34641, 10, -4 }, { 686, 10, -2 }, { 748, 10, -2 }, { 686, 10, -2 }, { 78752, 10, -4 }, { 84685, 10, -4 }, { 20611, 10, -4 }, { 68908, 10, -4 }, { 73941, 10, -4 }, { 89793, 10, -4 }, { 104184, 10, -4 }, { 107231, 10, -4 }, { 101299, 10, -4 }, { 1185, 10, -2 }, { 123289, 10, -4 }, { 115943, 10, -4 }, { 43285, 10, -4 }, { 80004, 10, -4 } }, y { { 1254, 10, -3 }, { 162, 10, -2 }, { 2986, 10, -3 }, { 262, 10, -2 }, { 70517, 10, -4 }, { 51506, 10, -4 }, { 123138, 10, -4 }, { 118138, 10, -4 }, { 108138, 10, -4 }, { 133138, 10, -4 }, { 8153, 10, -4 }, { 4532, 10, -3 }, { 24247, 10, -4 }, { 33752, 10, -4 }, { 212, 10, -2 }, { 162, 10, -2 }, { 112, 10, -2 }, { 35815, 10, -4 }, { 262, 10, -2 }, { 62, 10, -2 }, { 162, 10, -2 }, { 47382, 10, -4 }, { 212, 10, -2 }, { 112, 10, -2 }, { 56887, 10, -4 }, { 5895, 10, -3 }, { 6433, 10, -3 }, { 68455, 10, -4 }, { 73836, 10, -4 }, { 75898, 10, -4 }, { 212, 10, -2 }, { 80022, 10, -4 }, { 82084, 10, -4 }, { 118138, 10, -4 }, { 123138, 10, -4 }, { 39949, 10, -4 }, { 34626, 10, -4 }, { 29618, 10, -4 }, { 34941, 10, -4 }, { 2259, 10, -4 }, { 324, 10, -2 }, { 49935, 10, -4 }, { 0, 10, 0 }, { 1, 10, 0 }, { 162, 10, -2 }, { 224, 10, -2 }, { 41186, 10, -4 }, { 46509, 10, -4 }, { 81, 10, -2 }, { 63052, 10, -4 }, { 7845, 10, -3 }, { 81791, 10, -4 }, { 52785, 10, -4 }, { 86219, 10, -4 }, { 80896, 10, -4 }, { 76018, 10, -4 }, { 83363, 10, -4 }, { 88151, 10, -4 }, { 120038, 10, -4 }, { 121238, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 13, 13, 15, 15, 17, 19, 20, 23, 25, 25, 26, 27, 28, 29 }, aid2 { 16, 17, 15, 16, 17, 19, 20, 23, 24, 24, 26, 27, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 58, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 11 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 9 }, { 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 "2021.10.14" }, value binary '00000371E07B39800000000000000000000000000001600000003060 0000000000005801F400001F00100800000C0CE19E1632CEF2C99600A80324F24C028288202122 200899A07EEC980D26E2C6B19B86782BE6D011CBF807B0D0F30E80400100000A40000080020000 148000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-ethoxy-6-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-y l]ethylamino]methyl]phenol;oxalic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-ethoxy-6-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-y l]ethylamino]methyl]phenol;oxalic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-ethoxy-6-[[2-[2-methyl-5-(trifluoromethoxy)-1H-in dol-3-yl]ethylamino]methyl]phenol;oxalic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-ethoxy-6-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-y l]ethylamino]methyl]phenol;oxalic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethanedioic acid;2-ethoxy-6-[[2-[2-methyl-5-(trifluoromethyloxy)-1H-indol-3-yl]ethylamino ]methyl]phenol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-ethoxy-6-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-y l]ethylamino]methyl]phenol;oxalic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H23F3N2O3.C2H2O4/c1-3-28-19-6-4-5-14(20(19)27) 12-25-10-9-16-13(2)26-18-8-7-15(11-17(16)18)29-21(22,23)24;3-1(4)2(5)6/h4-8,11 ,25-27H,3,9-10,12H2,1-2H3;(H,3,4)(H,5,6)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GRTABGONPOCGOI-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "498.16138563" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H25F3N2O7" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "498.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=CC=CC(=C1O)CNCCC2=C(NC3=C2C=C(C=C3)OC(F)(F)F)C.C(=O) (C(=O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=CC=CC(=C1O)CNCCC2=C(NC3=C2C=C(C=C3)OC(F)(F)F)C.C(=O) (C(=O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 141, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "498.16138563" } }, count { heavy-atom 35, 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 2, tautomers -1 } } }