PC-Compounds ::= { { id { id cid 57063116 }, 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 { cl, cl, f, f, f, f, o, o, o, n, n, 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, 2, 3, 4, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 22, 23, 23, 24, 26, 26, 26, 27, 28 }, aid2 { 19, 27, 24, 25, 25, 25, 12, 22, 21, 23, 22, 11, 18, 26, 16, 13, 14, 15, 29, 30, 31, 32, 33, 34, 35, 36, 37, 17, 19, 20, 24, 19, 25, 21, 38, 27, 23, 39, 40, 28, 41, 42, 43, 28, 44 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 21367, 10, -4 }, { 38968, 10, -4 }, { 21648, 10, -4 }, { 22212, 10, -4 }, { 3618, 10, -3 }, { 2, 10, 0 }, { 82269, 10, -4 }, { 56288, 10, -4 }, { 73609, 10, -4 }, { 43968, 10, -4 }, { 47058, 10, -4 }, { 9093, 10, -3 }, { 9959, 10, -3 }, { 9593, 10, -3 }, { 8593, 10, -3 }, { 38968, 10, -4 }, { 38968, 10, -4 }, { 33968, 10, -4 }, { 30878, 10, -4 }, { 47628, 10, -4 }, { 47628, 10, -4 }, { 73609, 10, -4 }, { 64949, 10, -4 }, { 30308, 10, -4 }, { 2809, 10, -3 }, { 49846, 10, -4 }, { 38968, 10, -4 }, { 30308, 10, -4 }, { 9649, 10, -3 }, { 104959, 10, -4 }, { 10269, 10, -3 }, { 101299, 10, -4 }, { 9903, 10, -3 }, { 9056, 10, -3 }, { 8056, 10, -3 }, { 8283, 10, -3 }, { 91299, 10, -4 }, { 52998, 10, -4 }, { 68934, 10, -4 }, { 60964, 10, -4 }, { 54862, 10, -4 }, { 5349, 10, -3 }, { 4483, 10, -3 }, { 24938, 10, -4 } }, y { { 7003, 10, -4 }, { -35784, 10, -4 }, { -5784, 10, -4 }, { 35784, 10, -4 }, { 33572, 10, -4 }, { 21816, 10, -4 }, { -20784, 10, -4 }, { -25784, 10, -4 }, { -35784, 10, -4 }, { 19604, 10, -4 }, { 10094, 10, -4 }, { -25784, 10, -4 }, { -30784, 10, -4 }, { -17124, 10, -4 }, { -34445, 10, -4 }, { 4216, 10, -4 }, { -5784, 10, -4 }, { 19604, 10, -4 }, { 10094, 10, -4 }, { -10784, 10, -4 }, { -20784, 10, -4 }, { -25784, 10, -4 }, { -20784, 10, -4 }, { -10784, 10, -4 }, { 27694, 10, -4 }, { 27694, 10, -4 }, { -25784, 10, -4 }, { -20784, 10, -4 }, { -36154, 10, -4 }, { -33884, 10, -4 }, { -25415, 10, -4 }, { -20224, 10, -4 }, { -11755, 10, -4 }, { -14024, 10, -4 }, { -31345, 10, -4 }, { -39814, 10, -4 }, { -37545, 10, -4 }, { -7684, 10, -4 }, { -16035, 10, -4 }, { -16035, 10, -4 }, { 2405, 10, -3 }, { 3271, 10, -3 }, { 31338, 10, -4 }, { -23884, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 16, 17, 17, 18, 20, 21, 24, 27 }, aid2 { 11, 18, 16, 19, 20, 24, 19, 21, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 562, 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 8 }, { 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 0 }, { 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 '00000371E07B31C00600000000000000000000000001600000003000 0000000000000001C000001F02080000000C4EA19E3E328E92080400AA0324F24C02920C0021A5 4010D8206E4F980D26A3C5F2DFC6BC28E4C8114AE807B0C0B00E04000100000008000800020000 001000000000000000'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 "tert-butyl 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-ph enoxy]acetate" }, { 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-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)-3-pyr azolyl]-4-fluorophenoxy]acetic acid tert-butyl 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 "tert-butyl 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophe noxy]acetate" }, { 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 "tert-butyl 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophe noxy]acetate" }, { 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 "tert-butyl 2-[2-chloranyl-5-[4-chloranyl-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-flu oranyl-phenoxy]ethanoate" }, { 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-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazo l-3-yl]-4-fluoro-phenoxy]acetic acid tert-butyl 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/C17H16Cl2F4N2O3/c1-16(2,3)28-12(26)7-27-11-5-8(10 (20)6-9(11)18)14-13(19)15(17(21,22)23)25(4)24-14/h5-6H,7H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IKMCMPUTMNNXCE-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 { 5, 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 "442.0474104" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H16Cl2F4N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "443.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C)OC(=O)COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)C(F)(F)F)C)F) Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C)OC(=O)COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)C(F)(F)F)C)F) Cl" }, { 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 { 534, 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 "442.0474104" } }, count { heavy-atom 28, 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 } } }