PC-Compounds ::= { { id { id cid 70137777 }, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79 }, element { cl, f, f, f, o, o, o, o, o, o, o, 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, 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, h, h, h, h, h, h }, charge { { aid 12, value -1 }, { aid 16, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 12, 13, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 27, 27, 28, 28, 28, 30, 30, 30, 31, 32, 32, 33, 34, 35, 35, 35, 36, 36, 36, 39, 39, 39, 41, 41, 42, 42, 42, 43, 43, 44, 44, 45, 45, 45, 46, 46, 47, 47, 48 }, aid2 { 31, 38, 38, 38, 19, 27, 22, 26, 23, 40, 37, 42, 26, 29, 37, 16, 16, 40, 29, 36, 65, 20, 40, 41, 71, 20, 21, 26, 21, 24, 25, 49, 30, 37, 50, 29, 35, 51, 25, 52, 53, 31, 32, 33, 34, 38, 54, 55, 56, 33, 34, 57, 61, 62, 58, 59, 60, 39, 63, 64, 66, 67, 68, 43, 44, 45, 69, 70, 46, 72, 47, 73, 74, 75, 76, 48, 77, 48, 78, 79 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 22, above 6, top 30, bottom 37, below 50, parity any, type tetrahedral }, tetrahedral { center 23, above 7, top 29, bottom 35, below 51, parity any, type tetrahedral } }, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79 }, conformers { { x { { 134662, 10, -4 }, { 117341, 10, -4 }, { 127341, 10, -4 }, { 107341, 10, -4 }, { 117341, 10, -4 }, { 108681, 10, -4 }, { 2269, 10, -3 }, { 117341, 10, -4 }, { 9136, 10, -3 }, { 2269, 10, -3 }, { 126002, 10, -4 }, { 7404, 10, -3 }, { 827, 10, -2 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 827, 10, -2 }, { 1403, 10, -3 }, { 100021, 10, -4 }, { 108681, 10, -4 }, { 9136, 10, -3 }, { 108681, 10, -4 }, { 108681, 10, -4 }, { 3135, 10, -3 }, { 100021, 10, -4 }, { 9136, 10, -3 }, { 100021, 10, -4 }, { 117341, 10, -4 }, { 117341, 10, -4 }, { 3135, 10, -3 }, { 100021, 10, -4 }, { 126002, 10, -4 }, { 108681, 10, -4 }, { 126002, 10, -4 }, { 108681, 10, -4 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 117341, 10, -4 }, { 117341, 10, -4 }, { 48671, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 126002, 10, -4 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 126002, 10, -4 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 11405, 10, -3 }, { 11405, 10, -3 }, { 3135, 10, -3 }, { 100021, 10, -4 }, { 85991, 10, -4 }, { 103121, 10, -4 }, { 94651, 10, -4 }, { 96921, 10, -4 }, { 103312, 10, -4 }, { 3691, 10, -3 }, { 4538, 10, -3 }, { 4311, 10, -3 }, { 131371, 10, -4 }, { 103312, 10, -4 }, { 3789, 10, -3 }, { 33905, 10, -4 }, { 4538, 10, -3 }, { 51771, 10, -4 }, { 5404, 10, -3 }, { 45571, 10, -4 }, { 128122, 10, -4 }, { 132107, 10, -4 }, { 866, 10, -3 }, { 28059, 10, -4 }, { 0, 10, 0 }, { 132201, 10, -4 }, { 126002, 10, -4 }, { 119802, 10, -4 }, { 28059, 10, -4 }, { 0, 10, 0 }, { 1403, 10, -3 } }, y { { 4, 10, 0 }, { 0, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { 5, 10, 0 }, { 85, 10, -1 }, { 71015, 10, -4 }, { 11, 10, 0 }, { 85, 10, -1 }, { 91015, 10, -4 }, { 95, 10, -1 }, { 65, 10, -1 }, { 8, 10, 0 }, { 56015, 10, -4 }, { 91015, 10, -4 }, { 7, 10, 0 }, { 56015, 10, -4 }, { 7, 10, 0 }, { 55, 10, -1 }, { 65, 10, -1 }, { 65, 10, -1 }, { 95, 10, -1 }, { 76015, 10, -4 }, { 5, 10, 0 }, { 55, 10, -1 }, { 8, 10, 0 }, { 4, 10, 0 }, { 2, 10, 0 }, { 86015, 10, -4 }, { 1, 10, 1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 71015, 10, -4 }, { 101015, 10, -4 }, { 1, 10, 1 }, { 1, 10, 0 }, { 106015, 10, -4 }, { 61015, 10, -4 }, { 46015, 10, -4 }, { 115, 10, -1 }, { 41015, 10, -4 }, { 41015, 10, -4 }, { 125, 10, -1 }, { 31015, 10, -4 }, { 31015, 10, -4 }, { 26015, 10, -4 }, { 681, 10, -2 }, { 919, 10, -2 }, { 69815, 10, -4 }, { 438, 10, -2 }, { 519, 10, -2 }, { 105369, 10, -4 }, { 1031, 10, -2 }, { 94631, 10, -4 }, { 381, 10, -2 }, { 65646, 10, -4 }, { 67915, 10, -4 }, { 76385, 10, -4 }, { 219, 10, -2 }, { 219, 10, -2 }, { 106841, 10, -4 }, { 99939, 10, -4 }, { 87915, 10, -4 }, { 100646, 10, -4 }, { 109115, 10, -4 }, { 111385, 10, -4 }, { 109174, 10, -4 }, { 116077, 10, -4 }, { 59115, 10, -4 }, { 44115, 10, -4 }, { 44115, 10, -4 }, { 125, 10, -1 }, { 1312, 10, -2 }, { 125, 10, -1 }, { 27915, 10, -4 }, { 27915, 10, -4 }, { 19815, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 18, 19, 19, 20, 22, 23, 24, 27, 27, 28, 28, 31, 32, 41, 41, 43, 44, 46, 47 }, aid2 { 20, 21, 21, 24, 25, 30, 35, 25, 31, 32, 33, 34, 33, 34, 43, 44, 46, 47, 48, 48 } } } } } }, 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 { 92, 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 "2021.05.07" }, value ival 13 }, { 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 2 }, { 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 13 }, { 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 '00000371E07B3D800400000000000000000000000000000000003060 C0000000000000015000001F02140000000C1EE1983632CE82D04400890225D25B028208002527 402888814E6FCB0F263BC5B79F8F39A8E6D611DAE9C7FAC8308E20400120000208004080024000 041000000000000000'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-ethoxy-1-methyl-2-oxo-ethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate;[2-(ethylamino)-1-me thyl-2-oxo-ethyl] N-phenylcarbamate" }, { 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 "5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid (1-ethoxy-1-oxopropan-2-yl) ester;N-phenylcarbamic acid [1-(ethylamino)-1-oxopropan-2-yl] 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 "(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;[1-(ethylamino)-1-oxo propan-2-yl] N-phenylcarbamate" }, { 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 "(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;[1-(ethylamino)-1-oxo propan-2-yl] N-phenylcarbamate" }, { 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 "(1-ethoxy-1-oxidanylidene-propan-2-yl) 5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate;[1-(ethylamino)-1 -oxidanylidene-propan-2-yl] N-phenylcarbamate" }, { 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 "5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoic acid (2-ethoxy-2-keto-1-methyl-ethyl) ester;N-phenylcarbamic acid [2-(ethylamino)-2-keto-1-methyl-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/C19H15ClF3NO7.C12H16N2O3/c1-3-29-17(25)10(2)30-18 (26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23;1-3-13-11(1 5)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-10H,3H2,1-2H3;4-9H,3H2,1-2H3,(H,13,15)(H, 14,16)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UNHSURVBVAPCIX-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "697.1650064" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H31ClF3N3O10" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "698.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1.CCOC(=O)C(C)OC(=O)C1=C(C=CC (=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1.CCOC(=O)C(C)OC(=O)C1=C(C=CC (=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=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 "2021.05.07" }, value fval { 175, 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 "697.1650064" } }, count { heavy-atom 48, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }