PC-Compounds ::= { { id { id cid 22612540 }, 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 }, element { cl, s, 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, 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, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 21, 21, 21, 22, 22, 22, 23, 23, 23, 26, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32, 33, 33, 35, 35, 35, 36, 36, 36 }, aid2 { 34, 24, 29, 20, 25, 55, 25, 30, 35, 32, 36, 11, 13, 16, 20, 22, 24, 24, 27, 12, 14, 15, 17, 15, 20, 19, 21, 37, 25, 38, 39, 18, 40, 19, 23, 41, 42, 43, 44, 26, 45, 46, 47, 48, 49, 50, 51, 52, 28, 29, 30, 31, 53, 33, 32, 54, 34, 34, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, 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, double, single, double, single, double, single, single, double, 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 }, conformers { { x { { 134028, 10, -4 }, { 92157, 10, -4 }, { 76279, 10, -4 }, { 63931, 10, -4 }, { 46982, 10, -4 }, { 99577, 10, -4 }, { 136119, 10, -4 }, { 55443, 10, -4 }, { 76279, 10, -4 }, { 92157, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 61279, 10, -4 }, { 3732, 10, -3 }, { 55443, 10, -4 }, { 5855, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 71279, 10, -4 }, { 32321, 10, -4 }, { 71279, 10, -4 }, { 2, 10, 0 }, { 86279, 10, -4 }, { 56488, 10, -4 }, { 76279, 10, -4 }, { 101667, 10, -4 }, { 109758, 10, -4 }, { 101667, 10, -4 }, { 108712, 10, -4 }, { 118893, 10, -4 }, { 126983, 10, -4 }, { 116803, 10, -4 }, { 125938, 10, -4 }, { 98532, 10, -4 }, { 137164, 10, -4 }, { 57369, 10, -4 }, { 63813, 10, -4 }, { 52359, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 26952, 10, -4 }, { 29222, 10, -4 }, { 37691, 10, -4 }, { 6653, 10, -3 }, { 6653, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 81648, 10, -4 }, { 79379, 10, -4 }, { 7091, 10, -3 }, { 106683, 10, -4 }, { 119541, 10, -4 }, { 69824, 10, -4 }, { 116154, 10, -4 }, { 92366, 10, -4 }, { 97884, 10, -4 }, { 104698, 10, -4 }, { 14333, 10, -3 }, { 137812, 10, -4 }, { 130998, 10, -4 } }, y { { -15834, 10, -4 }, { 20768, 10, -4 }, { -4643, 10, -4 }, { -29998, 10, -4 }, { -26426, 10, -4 }, { -12213, 10, -4 }, { 4057, 10, -4 }, { -403, 10, -3 }, { 12678, 10, -4 }, { 4588, 10, -4 }, { -982, 10, -4 }, { 9018, 10, -4 }, { 4018, 10, -4 }, { -5982, 10, -4 }, { 12065, 10, -4 }, { -13535, 10, -4 }, { 14018, 10, -4 }, { 9018, 10, -4 }, { -982, 10, -4 }, { 4018, 10, -4 }, { -14643, 10, -4 }, { 21338, 10, -4 }, { 14018, 10, -4 }, { 12678, 10, -4 }, { -2332, 10, -3 }, { 29998, 10, -4 }, { 7678, 10, -4 }, { 18, 10, -2 }, { 17678, 10, -4 }, { -8145, 10, -4 }, { 5867, 10, -4 }, { -11, 10, -4 }, { -14023, 10, -4 }, { -9956, 10, -4 }, { -22158, 10, -4 }, { 14002, 10, -4 }, { 17958, 10, -4 }, { -16811, 10, -4 }, { -1387, 10, -3 }, { 20218, 10, -4 }, { -4082, 10, -4 }, { -11544, 10, -4 }, { -20013, 10, -4 }, { -17743, 10, -4 }, { 25323, 10, -4 }, { 17353, 10, -4 }, { 19387, 10, -4 }, { 17118, 10, -4 }, { 8648, 10, -4 }, { 26898, 10, -4 }, { 35368, 10, -4 }, { 33098, 10, -4 }, { 21322, 10, -4 }, { 12033, 10, -4 }, { -28072, 10, -4 }, { -20189, 10, -4 }, { -2151, 10, -3 }, { -28324, 10, -4 }, { -22806, 10, -4 }, { 13354, 10, -4 }, { 20168, 10, -4 }, { 1465, 10, -3 } }, 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, 11, 11, 12, 12, 13, 14, 17, 18, 27, 28, 28, 30, 31, 32, 33 }, aid2 { 24, 29, 11, 13, 24, 27, 12, 14, 15, 17, 15, 19, 18, 19, 29, 30, 31, 33, 32, 34, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 793, 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 7 }, { 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 1 }, { 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 8 }, { 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 '00000371E07B3800440000000000000000000000000162C000003060 0000000000005801FC00001E06000800000C0EC5DE26B3DFF30C1608AC0325F27C0082F8A9672F 7801D835BE6FD88E66F3E5BFBB9431286EC713D8E9A7F8C9F09E0D000301000A08001A00060200 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)thiazol-2-yl]-ethy l-carbamoyl]-5,7-dimethyl-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-[2-[[[4-(4-chloro-2,5-dimethoxyphenyl)-2-thiazolyl]-ethy lamino]-oxomethyl]-5,7-dimethyl-1-indolyl]acetic 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-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]- ethylcarbamoyl]-5,7-dimethylindol-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-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]- ethylcarbamoyl]-5,7-dimethylindol-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-[2-[[4-(4-chloranyl-2,5-dimethoxy-phenyl)-1,3-thiazol-2- yl]-ethyl-carbamoyl]-5,7-dimethyl-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-[2-[[4-(4-chloro-2,5-dimethoxy-phenyl)thiazol-2-yl]-ethy l-carbamoyl]-5,7-dimethyl-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/C26H26ClN3O5S/c1-6-29(26-28-19(13-36-26)17-10-22( 35-5)18(27)11-21(17)34-4)25(33)20-9-16-8-14(2)7-15(3)24(16)30(20)12-23(31)32/h 7-11,13H,6,12H2,1-5H3,(H,31,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LHSBGPKQYFHDPY-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 { 57, 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 "527.1281698" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H26ClN3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "528.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(C1=NC(=CS1)C2=CC(=C(C=C2OC)Cl)OC)C(=O)C3=CC4=CC(=CC(=C 4N3CC(=O)O)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(C1=NC(=CS1)C2=CC(=C(C=C2OC)Cl)OC)C(=O)C3=CC4=CC(=CC(=C 4N3CC(=O)O)C)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 { 122, 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 "527.1281698" } }, count { heavy-atom 36, 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 } } }