PC-Compounds ::= { { id { id cid 23649349 }, 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, 80, 81, 82, 83, 84 }, element { cl, cl, s, f, f, f, o, o, o, o, o, o, o, o, o, o, o, n, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 5, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 28, 28, 29, 30, 31, 31, 33, 33, 33, 34, 34, 34, 35, 36, 36, 37, 39, 39, 40, 40, 41, 41, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 47, 47, 47, 49, 50, 51, 52, 52, 52, 53, 53, 53 }, aid2 { 26, 32, 9, 13, 14, 20, 29, 35, 35, 27, 35, 30, 34, 36, 37, 43, 38, 44, 38, 46, 49, 52, 50, 53, 19, 27, 33, 24, 46, 68, 46, 48, 74, 48, 49, 48, 50, 25, 26, 28, 29, 27, 30, 54, 31, 32, 32, 55, 56, 57, 58, 38, 59, 60, 61, 37, 39, 40, 41, 62, 42, 63, 42, 64, 65, 45, 66, 67, 47, 72, 73, 69, 70, 71, 75, 76, 77, 51, 51, 78, 79, 80, 81, 82, 83, 84 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, 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, 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, 80, 81, 82, 83, 84 }, conformers { { x { { 15535, 10, -4 }, { 33136, 10, -4 }, { 74651, 10, -4 }, { 15815, 10, -4 }, { 20447, 10, -4 }, { 3627, 10, -3 }, { 22258, 10, -4 }, { 50456, 10, -4 }, { 83312, 10, -4 }, { 83312, 10, -4 }, { 76437, 10, -4 }, { 67777, 10, -4 }, { 79651, 10, -4 }, { 69651, 10, -4 }, { 57331, 10, -4 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 38136, 10, -4 }, { 41226, 10, -4 }, { 65991, 10, -4 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 33136, 10, -4 }, { 33136, 10, -4 }, { 25046, 10, -4 }, { 28136, 10, -4 }, { 41796, 10, -4 }, { 24475, 10, -4 }, { 41796, 10, -4 }, { 24475, 10, -4 }, { 33136, 10, -4 }, { 44014, 10, -4 }, { 59116, 10, -4 }, { 26325, 10, -4 }, { 91972, 10, -4 }, { 91972, 10, -4 }, { 67777, 10, -4 }, { 100632, 10, -4 }, { 100632, 10, -4 }, { 109292, 10, -4 }, { 109292, 10, -4 }, { 83312, 10, -4 }, { 85097, 10, -4 }, { 91972, 10, -4 }, { 57331, 10, -4 }, { 93758, 10, -4 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 47165, 10, -4 }, { 19106, 10, -4 }, { 49029, 10, -4 }, { 47658, 10, -4 }, { 38998, 10, -4 }, { 63102, 10, -4 }, { 55131, 10, -4 }, { 20159, 10, -4 }, { 100632, 10, -4 }, { 100632, 10, -4 }, { 114662, 10, -4 }, { 114662, 10, -4 }, { 77206, 10, -4 }, { 81191, 10, -4 }, { 65991, 10, -4 }, { 88872, 10, -4 }, { 97341, 10, -4 }, { 95072, 10, -4 }, { 81112, 10, -4 }, { 89082, 10, -4 }, { 48671, 10, -4 }, { 96858, 10, -4 }, { 99127, 10, -4 }, { 90658, 10, -4 }, { 1732, 10, -3 }, { 2579, 10, -3 }, { 1732, 10, -3 }, { 1959, 10, -3 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 } }, y { { 42788, 10, -4 }, { 0, 10, 0 }, { 136074, 10, -4 }, { 3, 10, 0 }, { 80704, 10, -4 }, { 73659, 10, -4 }, { 63479, 10, -4 }, { 1, 10, 0 }, { 141074, 10, -4 }, { 121074, 10, -4 }, { 15, 10, -1 }, { 0, 10, 0 }, { 127413, 10, -4 }, { 144734, 10, -4 }, { 146074, 10, -4 }, { 161074, 10, -4 }, { 131074, 10, -4 }, { 55388, 10, -4 }, { 45878, 10, -4 }, { 131074, 10, -4 }, { 131074, 10, -4 }, { 146074, 10, -4 }, { 131074, 10, -4 }, { 4, 10, 0 }, { 3, 10, 0 }, { 45878, 10, -4 }, { 55388, 10, -4 }, { 25, 10, -1 }, { 25, 10, -1 }, { 15, 10, -1 }, { 15, 10, -1 }, { 1, 10, 0 }, { 63479, 10, -4 }, { 15, 10, -1 }, { 72614, 10, -4 }, { 136074, 10, -4 }, { 126074, 10, -4 }, { 1, 10, 0 }, { 141074, 10, -4 }, { 121074, 10, -4 }, { 136074, 10, -4 }, { 126074, 10, -4 }, { 111074, 10, -4 }, { 1, 10, 0 }, { 106074, 10, -4 }, { 136074, 10, -4 }, { 15, 10, -1 }, { 136074, 10, -4 }, { 151074, 10, -4 }, { 136074, 10, -4 }, { 146074, 10, -4 }, { 166074, 10, -4 }, { 136074, 10, -4 }, { 281, 10, -2 }, { 119, 10, -2 }, { 59834, 10, -4 }, { 68494, 10, -4 }, { 67123, 10, -4 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 71966, 10, -4 }, { 147274, 10, -4 }, { 114874, 10, -4 }, { 139174, 10, -4 }, { 122974, 10, -4 }, { 11215, 10, -3 }, { 105247, 10, -4 }, { 124874, 10, -4 }, { 100704, 10, -4 }, { 102974, 10, -4 }, { 111443, 10, -4 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 124874, 10, -4 }, { 9631, 10, -4 }, { 181, 10, -2 }, { 20369, 10, -4 }, { 149174, 10, -4 }, { 171443, 10, -4 }, { 169174, 10, -4 }, { 160704, 10, -4 }, { 141443, 10, -4 }, { 139174, 10, -4 }, { 130704, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 18, 19, 22, 22, 23, 23, 24, 25, 25, 26, 28, 29, 30, 31, 36, 36, 37, 39, 40, 41, 49, 50 }, aid2 { 19, 27, 24, 48, 49, 48, 50, 26, 28, 29, 27, 30, 31, 32, 32, 37, 39, 40, 41, 42, 42, 51, 51 } } } } } }, 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 { 104, 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 17 }, { 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 16 }, { 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 '00000371E07BBD804600000000000000000000000001600000003C60 8000000000000001F400001F02184000000C0EA19E3E339E96C81400AA0324F27C32928C2921A7 E019D8207EEF988D2FA3C5FBDFC6BC2AEFC91F4AE827B0C0B00E04000100000048000800020000 009000000000000000'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-ethoxyphenyl) N-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamate;ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-pyrazol-3-yl]-4-fluoro-p henoxy]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-5-(difluoromethoxy)-1-methyl-3-pyr azolyl]-4-fluorophenoxy]acetic acid ethyl ester;N-[[(4,6-dimethoxy-2-pyrimidinyl)amino]-oxomethyl]sulfamic acid (2-ethoxyphenyl) 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-ethoxyphenyl) N-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamate;ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-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 "(2-ethoxyphenyl) N-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamate;ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-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 "(2-ethoxyphenyl) N-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamate;ethyl 2-[5-[5-[bis(fluoranyl)methoxy]-4-chloranyl-1-methyl-pyrazol-3-yl]-2-chlorany l-4-fluoranyl-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-5-(difluoromethoxy)-1-methyl-pyraz ol-3-yl]-4-fluoro-phenoxy]acetic acid ethyl ester;N-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamic acid o-phenetyl 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/C15H13Cl2F3N2O4.C15H18N4O7S/c1-3-24-11(23)6-25-10 -4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20;1-4-25-10-7-5-6-8-11(10 )26-27(21,22)19-15(20)18-14-16-12(23-2)9-13(17-14)24-3/h4-5,15H,3,6H2,1-2H3;5- 9H,4H2,1-3H3,(H2,16,17,18,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZCEDFRTWMUWGCH-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 "810.1100669" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H31Cl2F3N6O11S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "811.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=CC=CC=C1OS(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC.CCOC(=O )COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(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 "CCOC1=CC=CC=C1OS(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC.CCOC(=O )COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(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 { 209, 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 "810.1100669" } }, count { heavy-atom 53, 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 } } }