PC-Compounds ::= { { id { id cid 10146590 }, 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 }, element { cl, s, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 23, 23, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 31, 32, 32, 33, 33, 34, 34, 34, 36, 36, 37, 37, 38, 39, 39, 39, 40, 40, 40, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 47 }, aid2 { 35, 20, 22, 24, 42, 31, 43, 28, 41, 83, 41, 21, 22, 22, 28, 63, 26, 27, 34, 44, 45, 88, 13, 14, 18, 48, 15, 49, 50, 16, 51, 52, 17, 53, 54, 17, 55, 56, 57, 58, 19, 59, 60, 20, 61, 62, 21, 23, 24, 25, 32, 31, 64, 28, 30, 29, 33, 30, 36, 65, 35, 35, 66, 38, 39, 41, 67, 68, 37, 69, 38, 40, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 46, 84, 85, 47, 86, 87, 89, 90, 91, 92, 93, 94 }, order { single, single, single, single, single, single, single, double, 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, single, single, single, double, single, single, double, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, 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 } }, 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 }, conformers { { x { { 119398, 10, -4 }, { 77526, 10, -4 }, { 84946, 10, -4 }, { 121488, 10, -4 }, { 61648, 10, -4 }, { 493, 10, -2 }, { 32351, 10, -4 }, { 77526, 10, -4 }, { 61648, 10, -4 }, { 40812, 10, -4 }, { 67297, 10, -4 }, { 102172, 10, -4 }, { 111307, 10, -4 }, { 101127, 10, -4 }, { 119398, 10, -4 }, { 109217, 10, -4 }, { 118352, 10, -4 }, { 94082, 10, -4 }, { 95127, 10, -4 }, { 87037, 10, -4 }, { 87037, 10, -4 }, { 71648, 10, -4 }, { 95127, 10, -4 }, { 94082, 10, -4 }, { 104262, 10, -4 }, { 46648, 10, -4 }, { 3135, 10, -3 }, { 56648, 10, -4 }, { 3135, 10, -3 }, { 40812, 10, -4 }, { 112353, 10, -4 }, { 102172, 10, -4 }, { 2269, 10, -3 }, { 43919, 10, -4 }, { 111307, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 17691, 10, -4 }, { 5369, 10, -4 }, { 41857, 10, -4 }, { 83901, 10, -4 }, { 129578, 10, -4 }, { 75957, 10, -4 }, { 58637, 10, -4 }, { 84618, 10, -4 }, { 49977, 10, -4 }, { 96508, 10, -4 }, { 10784, 10, -3 }, { 115767, 10, -4 }, { 98409, 10, -4 }, { 95167, 10, -4 }, { 122115, 10, -4 }, { 125357, 10, -4 }, { 112684, 10, -4 }, { 104757, 10, -4 }, { 124537, 10, -4 }, { 119852, 10, -4 }, { 91364, 10, -4 }, { 88122, 10, -4 }, { 97845, 10, -4 }, { 101087, 10, -4 }, { 58548, 10, -4 }, { 104911, 10, -4 }, { 42738, 10, -4 }, { 101524, 10, -4 }, { 49182, 10, -4 }, { 37728, 10, -4 }, { 2269, 10, -3 }, { 866, 10, -3 }, { 12321, 10, -4 }, { 14591, 10, -4 }, { 2306, 10, -3 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 77735, 10, -4 }, { 83253, 10, -4 }, { 90067, 10, -4 }, { 125934, 10, -4 }, { 134594, 10, -4 }, { 133223, 10, -4 }, { 55193, 10, -4 }, { 79943, 10, -4 }, { 71972, 10, -4 }, { 62622, 10, -4 }, { 54652, 10, -4 }, { 67297, 10, -4 }, { 81518, 10, -4 }, { 89987, 10, -4 }, { 87718, 10, -4 }, { 46877, 10, -4 }, { 44607, 10, -4 }, { 53077, 10, -4 } }, y { { 14165, 10, -4 }, { 50766, 10, -4 }, { 17786, 10, -4 }, { 34055, 10, -4 }, { 25356, 10, -4 }, { 0, 10, 0 }, { 3572, 10, -4 }, { 34586, 10, -4 }, { 42676, 10, -4 }, { 25968, 10, -4 }, { 116531, 10, -4 }, { 69377, 10, -4 }, { 6531, 10, -3 }, { 79322, 10, -4 }, { 71187, 10, -4 }, { 852, 10, -2 }, { 81133, 10, -4 }, { 63499, 10, -4 }, { 53554, 10, -4 }, { 47676, 10, -4 }, { 37676, 10, -4 }, { 42676, 10, -4 }, { 31798, 10, -4 }, { 21853, 10, -4 }, { 35866, 10, -4 }, { 34016, 10, -4 }, { 29016, 10, -4 }, { 34016, 10, -4 }, { 39016, 10, -4 }, { 42063, 10, -4 }, { 29988, 10, -4 }, { 15975, 10, -4 }, { 24016, 10, -4 }, { 16463, 10, -4 }, { 20042, 10, -4 }, { 44016, 10, -4 }, { 39016, 10, -4 }, { 29016, 10, -4 }, { 15355, 10, -4 }, { 44016, 10, -4 }, { 6678, 10, -4 }, { 784, 10, -3 }, { 28177, 10, -4 }, { 121531, 10, -4 }, { 121531, 10, -4 }, { 116531, 10, -4 }, { 116531, 10, -4 }, { 71899, 10, -4 }, { 6017, 10, -3 }, { 61003, 10, -4 }, { 84895, 10, -4 }, { 77613, 10, -4 }, { 65615, 10, -4 }, { 72896, 10, -4 }, { 9034, 10, -3 }, { 89507, 10, -4 }, { 807, 10, -2 }, { 87148, 10, -4 }, { 69072, 10, -4 }, { 6179, 10, -3 }, { 47981, 10, -4 }, { 55263, 10, -4 }, { 48045, 10, -4 }, { 42032, 10, -4 }, { 47956, 10, -4 }, { 9809, 10, -4 }, { 13187, 10, -4 }, { 16128, 10, -4 }, { 50216, 10, -4 }, { 25916, 10, -4 }, { 18454, 10, -4 }, { 9985, 10, -4 }, { 12256, 10, -4 }, { 49385, 10, -4 }, { 47116, 10, -4 }, { 38646, 10, -4 }, { 8488, 10, -4 }, { 1674, 10, -4 }, { 7192, 10, -4 }, { 23161, 10, -4 }, { 24533, 10, -4 }, { 33193, 10, -4 }, { 1926, 10, -4 }, { 12628, 10, -3 }, { 12628, 10, -3 }, { 12628, 10, -3 }, { 12628, 10, -3 }, { 110331, 10, -4 }, { 111161, 10, -4 }, { 113431, 10, -4 }, { 1219, 10, -2 }, { 1219, 10, -2 }, { 113431, 10, -4 }, { 111161, 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 { 2, 2, 8, 8, 10, 10, 20, 23, 23, 24, 25, 26, 27, 27, 29, 29, 31, 32, 33, 36, 37 }, aid2 { 20, 22, 21, 22, 26, 27, 21, 24, 25, 32, 31, 30, 29, 33, 30, 36, 35, 35, 38, 37, 38 } } } } } }, 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 { 936, 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 3 }, { 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 12 }, { 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 '00000371F07FB800440000000000000000000000000162C000003060 C000000000005801FC00001E06100800000D0EC1DE2633DFF3CC1608AC0325F27C0082F8A9672F 7901D8B5BE6FD88E66F3E5BFBB9431286ED113D8E9A7F8C9F09E0D000301000A08001A00060200 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-[2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(2-cyclohexylet hyl)thiazol-2-yl]carbamoyl]-5,7-dimethyl-indol-1-yl]acetic acid;N-ethylethanamine" }, { 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-[[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylet hyl)-2-thiazolyl]amino]-oxomethyl]-5,7-dimethyl-1-indolyl]acetic acid;N-ethylethanamine" }, { 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-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexyleth yl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetic acid;N-ethylethanamine" }, { 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-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexyleth yl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetic acid;N-ethylethanamine" }, { 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-[2-[[4-(4-chloranyl-2,5-dimethoxy-phenyl)-5-(2-cyclohexy lethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethyl-indol-1-yl]ethanoic acid;N-ethylethanamine" }, { 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-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(2-cyclohexylet hyl)thiazol-2-yl]carbamoyl]-5,7-dimethyl-indol-1-yl]acetic acid;diethylamine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C32H36ClN3O5S.C4H11N/c1-18-12-19(2)30-21(13-18)14 -24(36(30)17-28(37)38)31(39)35-32-34-29(22-15-26(41-4)23(33)16-25(22)40-3)27(4 2-32)11-10-20-8-6-5-7-9-20;1-3-5-4-2/h12-16,20H,5-11,17H2,1-4H3,(H,37,38)(H,34 ,35,39);5H,3-4H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PMLNAIGXYMGPBR-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 "682.2955695" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C36H47ClN4O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "683.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCNCC.CC1=CC(=C2C(=C1)C=C(N2CC(=O)O)C(=O)NC3=NC(=C(S3)CCC4 CCCCC4)C5=CC(=C(C=C5OC)Cl)OC)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCNCC.CC1=CC(=C2C(=C1)C=C(N2CC(=O)O)C(=O)NC3=NC(=C(S3)CCC4 CCCCC4)C5=CC(=C(C=C5OC)Cl)OC)C" }, { 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 { 143, 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 "682.2955695" } }, count { heavy-atom 47, 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 } } }