PC-Compounds ::= { { id { id cid 24881133 }, 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, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124 }, element { cl, cl, cl, cl, cl, cl, cl, f, f, f, o, o, o, o, o, o, 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, 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, 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, 5, 6, 7, 8, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 26, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 32, 33, 33, 33, 34, 35, 35, 36, 36, 37, 38, 38, 39, 39, 40, 40, 42, 42, 43, 43, 44, 46, 46, 47, 48, 49, 49, 51, 51, 51, 52, 52, 53, 53, 54, 54, 54, 55, 55, 55, 56, 57, 57, 58, 58, 59, 59, 59, 60, 60, 60, 61, 61, 65, 65, 65, 66, 66, 66, 67, 67, 67, 68, 69, 70, 71, 71, 72, 74, 74, 74 }, aid2 { 37, 41, 44, 50, 62, 69, 70, 47, 56, 56, 27, 34, 34, 35, 36, 45, 56, 48, 54, 52, 55, 63, 65, 64, 118, 63, 64, 68, 74, 73, 124, 73, 25, 45, 51, 42, 27, 28, 32, 75, 29, 76, 30, 77, 78, 31, 79, 80, 31, 81, 82, 83, 84, 33, 85, 86, 87, 88, 89, 35, 90, 91, 37, 38, 39, 40, 92, 41, 93, 41, 94, 43, 44, 46, 47, 45, 48, 95, 49, 50, 50, 96, 97, 98, 99, 53, 57, 58, 59, 63, 100, 101, 60, 64, 102, 103, 61, 104, 62, 105, 106, 107, 108, 109, 110, 111, 62, 112, 66, 113, 114, 115, 116, 117, 68, 69, 73, 70, 71, 72, 72, 119, 120, 121, 122, 123 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 26, above 27, top 28, bottom 32, below 75, parity any, type tetrahedral }, tetrahedral { center 27, above 11, top 26, bottom 29, below 76, parity any, type tetrahedral }, tetrahedral { center 55, above 16, top 64, bottom 60, below 102, parity counterclockwise, 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, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124 }, conformers { { x { { 103592, 10, -4 }, { 120912, 10, -4 }, { 0, 10, 0 }, { 17601, 10, -4 }, { 41796, 10, -4 }, { 160923, 10, -4 }, { 126282, 10, -4 }, { 28, 10, -3 }, { 4912, 10, -4 }, { 20736, 10, -4 }, { 138233, 10, -4 }, { 120912, 10, -4 }, { 120912, 10, -4 }, { 6723, 10, -4 }, { 34921, 10, -4 }, { 41796, 10, -4 }, { 60902, 10, -4 }, { 59116, 10, -4 }, { 52242, 10, -4 }, { 41796, 10, -4 }, { 126282, 10, -4 }, { 152263, 10, -4 }, { 134942, 10, -4 }, { 22601, 10, -4 }, { 25691, 10, -4 }, { 146893, 10, -4 }, { 138233, 10, -4 }, { 146893, 10, -4 }, { 129573, 10, -4 }, { 138233, 10, -4 }, { 129573, 10, -4 }, { 155553, 10, -4 }, { 164214, 10, -4 }, { 129573, 10, -4 }, { 129573, 10, -4 }, { 120912, 10, -4 }, { 112252, 10, -4 }, { 129573, 10, -4 }, { 112252, 10, -4 }, { 129573, 10, -4 }, { 120912, 10, -4 }, { 17601, 10, -4 }, { 17601, 10, -4 }, { 9511, 10, -4 }, { 12601, 10, -4 }, { 26261, 10, -4 }, { 894, 10, -3 }, { 26261, 10, -4 }, { 894, 10, -3 }, { 17601, 10, -4 }, { 28479, 10, -4 }, { 41796, 10, -4 }, { 33136, 10, -4 }, { 43582, 10, -4 }, { 50456, 10, -4 }, { 1079, 10, -3 }, { 50456, 10, -4 }, { 33136, 10, -4 }, { 24475, 10, -4 }, { 59116, 10, -4 }, { 50456, 10, -4 }, { 41796, 10, -4 }, { 52242, 10, -4 }, { 50456, 10, -4 }, { 69562, 10, -4 }, { 78222, 10, -4 }, { 143602, 10, -4 }, { 134942, 10, -4 }, { 152263, 10, -4 }, { 134942, 10, -4 }, { 152263, 10, -4 }, { 143602, 10, -4 }, { 143602, 10, -4 }, { 117621, 10, -4 }, { 152262, 10, -4 }, { 143602, 10, -4 }, { 152999, 10, -4 }, { 149014, 10, -4 }, { 123467, 10, -4 }, { 127452, 10, -4 }, { 142218, 10, -4 }, { 134248, 10, -4 }, { 127452, 10, -4 }, { 123467, 10, -4 }, { 151568, 10, -4 }, { 159539, 10, -4 }, { 167314, 10, -4 }, { 169583, 10, -4 }, { 161114, 10, -4 }, { 131693, 10, -4 }, { 135678, 10, -4 }, { 134942, 10, -4 }, { 106883, 10, -4 }, { 134942, 10, -4 }, { 3163, 10, -3 }, { 3571, 10, -4 }, { 33494, 10, -4 }, { 32123, 10, -4 }, { 23463, 10, -4 }, { 47567, 10, -4 }, { 39596, 10, -4 }, { 45087, 10, -4 }, { 4624, 10, -4 }, { 55826, 10, -4 }, { 27766, 10, -4 }, { 27575, 10, -4 }, { 19106, 10, -4 }, { 21375, 10, -4 }, { 56016, 10, -4 }, { 64486, 10, -4 }, { 62216, 10, -4 }, { 55826, 10, -4 }, { 65577, 10, -4 }, { 73548, 10, -4 }, { 81323, 10, -4 }, { 83592, 10, -4 }, { 75122, 10, -4 }, { 59116, 10, -4 }, { 157632, 10, -4 }, { 143602, 10, -4 }, { 114521, 10, -4 }, { 112252, 10, -4 }, { 120721, 10, -4 }, { 152263, 10, -4 } }, y { { 32377, 10, -4 }, { 2377, 10, -4 }, { 42788, 10, -4 }, { 0, 10, 0 }, { 100704, 10, -4 }, { 143327, 10, -4 }, { 123327, 10, -4 }, { 3, 10, 0 }, { 80704, 10, -4 }, { 73659, 10, -4 }, { 62377, 10, -4 }, { 62377, 10, -4 }, { 42377, 10, -4 }, { 63479, 10, -4 }, { 1, 10, 0 }, { 140704, 10, -4 }, { 15, 10, -1 }, { 160704, 10, -4 }, { 0, 10, 0 }, { 160704, 10, -4 }, { 143327, 10, -4 }, { 158327, 10, -4 }, { 158327, 10, -4 }, { 55388, 10, -4 }, { 45878, 10, -4 }, { 77377, 10, -4 }, { 72377, 10, -4 }, { 87377, 10, -4 }, { 77377, 10, -4 }, { 92377, 10, -4 }, { 87377, 10, -4 }, { 72377, 10, -4 }, { 77377, 10, -4 }, { 57377, 10, -4 }, { 47377, 10, -4 }, { 32377, 10, -4 }, { 27377, 10, -4 }, { 27377, 10, -4 }, { 17377, 10, -4 }, { 17377, 10, -4 }, { 12377, 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 }, { 130704, 10, -4 }, { 125704, 10, -4 }, { 15, 10, -1 }, { 145704, 10, -4 }, { 72614, 10, -4 }, { 125704, 10, -4 }, { 115704, 10, -4 }, { 130704, 10, -4 }, { 140704, 10, -4 }, { 115704, 10, -4 }, { 110704, 10, -4 }, { 1, 10, 0 }, { 155704, 10, -4 }, { 1, 10, 0 }, { 15, 10, -1 }, { 143327, 10, -4 }, { 138327, 10, -4 }, { 138327, 10, -4 }, { 128327, 10, -4 }, { 128327, 10, -4 }, { 123327, 10, -4 }, { 153327, 10, -4 }, { 138327, 10, -4 }, { 80477, 10, -4 }, { 69277, 10, -4 }, { 86301, 10, -4 }, { 93204, 10, -4 }, { 78454, 10, -4 }, { 71551, 10, -4 }, { 97127, 10, -4 }, { 97127, 10, -4 }, { 93204, 10, -4 }, { 86301, 10, -4 }, { 67628, 10, -4 }, { 67628, 10, -4 }, { 72008, 10, -4 }, { 80477, 10, -4 }, { 82747, 10, -4 }, { 41551, 10, -4 }, { 48454, 10, -4 }, { 30477, 10, -4 }, { 14277, 10, -4 }, { 14277, 10, -4 }, { 281, 10, -2 }, { 119, 10, -2 }, { 59834, 10, -4 }, { 68494, 10, -4 }, { 67123, 10, -4 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 148804, 10, -4 }, { 71966, 10, -4 }, { 128804, 10, -4 }, { 112604, 10, -4 }, { 136074, 10, -4 }, { 133804, 10, -4 }, { 125335, 10, -4 }, { 135335, 10, -4 }, { 137604, 10, -4 }, { 146074, 10, -4 }, { 112604, 10, -4 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 9631, 10, -4 }, { 181, 10, -2 }, { 20369, 10, -4 }, { 166904, 10, -4 }, { 125227, 10, -4 }, { 117127, 10, -4 }, { 143696, 10, -4 }, { 135227, 10, -4 }, { 132957, 10, -4 }, { 164527, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 24, 24, 25, 26, 27, 36, 36, 37, 38, 39, 40, 42, 43, 43, 44, 46, 47, 48, 49, 52, 52, 53, 55, 57, 58, 61, 67, 67, 68, 69, 70, 71 }, aid2 { 25, 45, 42, 32, 11, 37, 38, 39, 40, 41, 41, 44, 46, 47, 45, 48, 49, 50, 50, 53, 57, 58, 16, 61, 62, 62, 68, 69, 70, 71, 72, 72 } } } } } }, 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 { 122, 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 19 }, { 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 '00000371F07F3D800700000000000000000000000001600000003060 C183000000000001D400001F02080800000D1EA19E3E328E92080600AA0324F24C02920C0025A5 4018D8216E4FD80D27B7C5F7DFC6FD68E7E8194BFD07B8C8B08E04201121008908000840224201 121000000000000000'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 "(2R)-2-(4-chloro-2-methyl-phenoxy)propanoic acid;3,6-dichloro-2-methoxy-benzoic acid;ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-pyrazol-3-yl]-4-fluoro-p henoxy]acetate;(2-ethylcyclohexyl) 2-(2,4-dichlorophenoxy)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;(2R)-2-(4-chloro-2-methylphenoxy)propanoic acid;3,6-dichloro-2-methoxybenzoic acid;2-(2,4-dichlorophenoxy)acetic acid (2-ethylcyclohexyl) 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 "(2R)-2-(4-chloro-2-methylphenoxy)propanoic acid;3,6-dichloro-2-methoxybenzoic acid;ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophe noxy]acetate;(2-ethylcyclohexyl) 2-(2,4-dichlorophenoxy)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 "(2R)-2-(4-chloro-2-methylphenoxy)propanoic acid;3,6-dichloro-2-methoxybenzoic acid;ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophe noxy]acetate;(2-ethylcyclohexyl) 2-(2,4-dichlorophenoxy)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 "3,6-bis(chloranyl)-2-methoxy-benzoic acid;(2R)-2-(4-chloranyl-2-methyl-phenoxy)propanoic acid;ethyl 2-[5-[5-[bis(fluoranyl)methoxy]-4-chloranyl-1-methyl-pyrazol-3-yl]-2-chlorany l-4-fluoranyl-phenoxy]ethanoate;(2-ethylcyclohexyl) 2-[2,4-bis(chloranyl)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;(2R)-2-(4-chloro-2-methyl-phenoxy)propionic acid;3,6-dichloro-2-methoxy-benzoic acid;2-(2,4-dichlorophenoxy)acetic acid (2-ethylcyclohexyl) 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/C16H20Cl2O3.C15H13Cl2F3N2O4.C10H11ClO3.C8H6Cl2O3/ c1-2-11-5-3-4-6-14(11)21-16(19)10-20-15-8-7-12(17)9-13(15)18;1-3-24-11(23)6-25 -10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20;1-6-5-8(11)3-4-9(6)1 4-7(2)10(12)13;1-13-7-5(10)3-2-4(9)6(7)8(11)12/h7-9,11,14H,2-6,10H2,1H3;4-5,15 H,3,6H2,1-2H3;3-5,7H,1-2H3,(H,12,13);2-3H,1H3,(H,11,12)/t;;7-;/m..1./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZCNMYOURYUDRTN-IQVWVMGLSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1178.105518" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C49H50Cl7F3N2O13" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1180.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1CCCCC1OC(=O)COC2=C(C=C(C=C2)Cl)Cl.CCOC(=O)COC1=C(C=C(C (=C1)C2=NN(C(=C2Cl)OC(F)F)C)F)Cl.CC1=C(C=CC(=C1)Cl)OC(C)C(=O)O.COC1=C(C=CC(=C1 C(=O)O)Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1CCCCC1OC(=O)COC2=C(C=C(C=C2)Cl)Cl.CCOC(=O)COC1=C(C=C(C (=C1)C2=NN(C(=C2Cl)OC(F)F)C)F)Cl.CC1=C(C=CC(=C1)Cl)O[C@H](C)C(=O)O.COC1=C(C=CC (=C1C(=O)O)Cl)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 { 191, 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 "1176.108468" } }, count { heavy-atom 74, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 4, tautomers -1 } } }