PC-Compounds ::= { { id { id cid 9852980 }, 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 }, element { cl, cl, s, f, f, f, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 7, 7, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 33, 34, 34, 35, 35, 35, 36, 37, 37, 38, 38, 39, 39, 44, 44, 44, 45, 45, 45 }, aid2 { 40, 41, 23, 25, 42, 42, 42, 29, 44, 32, 36, 45, 43, 75, 43, 24, 25, 25, 32, 61, 27, 28, 35, 16, 17, 21, 46, 18, 47, 48, 19, 49, 50, 20, 51, 52, 20, 53, 54, 55, 56, 22, 57, 58, 23, 59, 60, 24, 26, 29, 30, 32, 33, 31, 34, 37, 36, 62, 33, 38, 63, 39, 42, 43, 64, 65, 40, 40, 67, 41, 66, 41, 68, 69, 70, 71, 72, 73, 74 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, single, single, single, single, double, single, single, double, single, double, single, double, double, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 134207, 10, -4 }, { 2, 10, 0 }, { 79645, 10, -4 }, { 3732, 10, -3 }, { 2732, 10, -3 }, { 4732, 10, -3 }, { 102561, 10, -4 }, { 786, 10, -2 }, { 126072, 10, -4 }, { 71441, 10, -4 }, { 75013, 10, -4 }, { 87735, 10, -4 }, { 69939, 10, -4 }, { 55443, 10, -4 }, { 91683, 10, -4 }, { 101628, 10, -4 }, { 85805, 10, -4 }, { 105696, 10, -4 }, { 89873, 10, -4 }, { 99818, 10, -4 }, { 87616, 10, -4 }, { 93494, 10, -4 }, { 89426, 10, -4 }, { 94426, 10, -4 }, { 786, 10, -2 }, { 104372, 10, -4 }, { 61279, 10, -4 }, { 45981, 10, -4 }, { 108439, 10, -4 }, { 110249, 10, -4 }, { 45981, 10, -4 }, { 69939, 10, -4 }, { 55443, 10, -4 }, { 3732, 10, -3 }, { 5855, 10, -3 }, { 120195, 10, -4 }, { 118384, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 124262, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 68335, 10, -4 }, { 106628, 10, -4 }, { 136018, 10, -4 }, { 85517, 10, -4 }, { 101196, 10, -4 }, { 107644, 10, -4 }, { 80665, 10, -4 }, { 81498, 10, -4 }, { 110836, 10, -4 }, { 110003, 10, -4 }, { 90305, 10, -4 }, { 83857, 10, -4 }, { 10539, 10, -3 }, { 98109, 10, -4 }, { 82476, 10, -4 }, { 83309, 10, -4 }, { 98634, 10, -4 }, { 97801, 10, -4 }, { 6457, 10, -3 }, { 107728, 10, -4 }, { 57369, 10, -4 }, { 52411, 10, -4 }, { 58344, 10, -4 }, { 3732, 10, -3 }, { 120906, 10, -4 }, { 23291, 10, -4 }, { 100964, 10, -4 }, { 10915, 10, -3 }, { 112292, 10, -4 }, { 13537, 10, -3 }, { 142184, 10, -4 }, { 136666, 10, -4 }, { 67301, 10, -4 } }, y { { -2278, 10, -4 }, { -11461, 10, -4 }, { 8484, 10, -4 }, { -51461, 10, -4 }, { -41461, 10, -4 }, { -41461, 10, -4 }, { -16368, 10, -4 }, { -21461, 10, -4 }, { 15993, 10, -4 }, { -50581, 10, -4 }, { -33633, 10, -4 }, { -5528, 10, -4 }, { -6461, 10, -4 }, { -29508, 10, -4 }, { 36924, 10, -4 }, { 3797, 10, -3 }, { 45015, 10, -4 }, { 47105, 10, -4 }, { 5415, 10, -3 }, { 55196, 10, -4 }, { 27789, 10, -4 }, { 19699, 10, -4 }, { 10563, 10, -4 }, { 1903, 10, -4 }, { -1461, 10, -4 }, { 858, 10, -4 }, { -21461, 10, -4 }, { -26461, 10, -4 }, { -8278, 10, -4 }, { 8948, 10, -4 }, { -16461, 10, -4 }, { -16461, 10, -4 }, { -13414, 10, -4 }, { -31461, 10, -4 }, { -39013, 10, -4 }, { 7903, 10, -4 }, { -9323, 10, -4 }, { -11461, 10, -4 }, { -26461, 10, -4 }, { -1233, 10, -4 }, { -16461, 10, -4 }, { -41461, 10, -4 }, { -41076, 10, -4 }, { -25503, 10, -4 }, { 14948, 10, -4 }, { 36276, 10, -4 }, { 31785, 10, -4 }, { 3647, 10, -3 }, { 48482, 10, -4 }, { 40555, 10, -4 }, { 43638, 10, -4 }, { 51565, 10, -4 }, { 60335, 10, -4 }, { 5565, 10, -3 }, { 57913, 10, -4 }, { 61155, 10, -4 }, { 31256, 10, -4 }, { 23329, 10, -4 }, { 16232, 10, -4 }, { 24159, 10, -4 }, { -3361, 10, -4 }, { 14612, 10, -4 }, { -752, 10, -3 }, { -39887, 10, -4 }, { -4521, 10, -3 }, { -5261, 10, -4 }, { -14987, 10, -4 }, { -29561, 10, -4 }, { -28025, 10, -4 }, { -31167, 10, -4 }, { -22981, 10, -4 }, { 8782, 10, -4 }, { 143, 10, -2 }, { 21114, 10, -4 }, { -55196, 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 }, aid1 { 3, 3, 12, 12, 14, 14, 23, 26, 26, 27, 28, 28, 29, 30, 31, 31, 34, 36, 37, 38, 39 }, aid2 { 23, 25, 24, 25, 27, 28, 24, 29, 30, 33, 31, 34, 37, 36, 33, 38, 39, 40, 40, 41, 41 } } } } } }, 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 { 103, 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 10 }, { 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 10 }, { 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 '00000371E07B3980460000000000000000000000000162C000003060 C000000000005801FC00001F06100800000D0EC1DE3633DFF3CC1608AC0325F27C0082F8A9672F 7901D835BE6FD88E66F3E5BFBB9431286EC113D8E9A7F8C9F09E05004321000A08000A00864200 141000000000000000'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-[5-chloro-2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(2-cyc lohexylethyl)thiazol-2-yl]carbamoyl]-7-(trifluoromethyl)indol-1-yl]acetic acid" }, { 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-[5-chloro-2-[[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyc lohexylethyl)-2-thiazolyl]amino]-oxomethyl]-7-(trifluoromethyl)-1-indolyl]acet ic acid" }, { 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-[5-chloro-2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cycl ohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-7-(trifluoromethyl)indol-1-yl]acetic acid" }, { 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-[5-chloro-2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cycl ohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-7-(trifluoromethyl)indol-1-yl]acetic acid" }, { 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-[5-chloranyl-2-[[4-(4-chloranyl-2,5-dimethoxy-phenyl)-5- (2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-7-(trifluoromethyl)indol-1-yl] ethanoic acid" }, { 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-[5-chloro-2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(2-cyc lohexylethyl)thiazol-2-yl]carbamoyl]-7-(trifluoromethyl)indol-1-yl]acetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C31H30Cl2F3N3O5S/c1-43-23-14-21(33)24(44-2)13-19( 23)27-25(9-8-16-6-4-3-5-7-16)45-30(37-27)38-29(42)22-11-17-10-18(32)12-20(31(3 4,35)36)28(17)39(22)15-26(40)41/h10-14,16H,3-9,15H2,1-2H3,(H,40,41)(H,37,38,42)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YJYRFYGFCXFFOQ-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 { 94, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "683.1235321" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H30Cl2F3N3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "684.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=C(C=C1C2=C(SC(=N2)NC(=O)C3=CC4=CC(=CC(=C4N3CC(=O) O)C(F)(F)F)Cl)CCC5CCCCC5)OC)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=C(C=C1C2=C(SC(=N2)NC(=O)C3=CC4=CC(=CC(=C4N3CC(=O) O)C(F)(F)F)Cl)CCC5CCCCC5)OC)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 { 131, 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 "683.1235321" } }, count { heavy-atom 45, 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 } } }