PC-Compounds ::= { { id { id cid 22612671 }, 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 }, element { cl, s, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 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, 24, 25, 25, 26, 27, 27, 28, 28, 30, 31, 31, 32, 32, 32, 33, 34, 35, 35, 36, 36, 37, 39, 39, 39, 41, 41, 41, 42, 42, 42, 43, 43, 43 }, aid2 { 38, 20, 22, 26, 41, 33, 42, 29, 34, 43, 40, 79, 40, 21, 22, 22, 29, 59, 24, 25, 32, 13, 14, 18, 44, 15, 45, 46, 16, 47, 48, 17, 49, 50, 17, 51, 52, 53, 54, 19, 55, 56, 20, 57, 58, 21, 23, 26, 27, 29, 30, 28, 31, 35, 34, 60, 30, 33, 61, 36, 39, 40, 62, 63, 37, 38, 38, 64, 37, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, order { 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, single, double, single, single, double, 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 }, conformers { { x { { 125368, 10, -4 }, { 83497, 10, -4 }, { 90917, 10, -4 }, { 2866, 10, -3 }, { 67619, 10, -4 }, { 127458, 10, -4 }, { 55271, 10, -4 }, { 38322, 10, -4 }, { 83497, 10, -4 }, { 67619, 10, -4 }, { 46783, 10, -4 }, { 108142, 10, -4 }, { 117278, 10, -4 }, { 107097, 10, -4 }, { 125368, 10, -4 }, { 115187, 10, -4 }, { 124323, 10, -4 }, { 100052, 10, -4 }, { 101097, 10, -4 }, { 93007, 10, -4 }, { 93007, 10, -4 }, { 77619, 10, -4 }, { 101097, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 100052, 10, -4 }, { 110233, 10, -4 }, { 3732, 10, -3 }, { 62619, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 49889, 10, -4 }, { 2866, 10, -3 }, { 118323, 10, -4 }, { 108142, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 117278, 10, -4 }, { 23661, 10, -4 }, { 47827, 10, -4 }, { 89871, 10, -4 }, { 2, 10, 0 }, { 135549, 10, -4 }, { 10879, 10, -3 }, { 113811, 10, -4 }, { 121738, 10, -4 }, { 104379, 10, -4 }, { 101137, 10, -4 }, { 128086, 10, -4 }, { 131328, 10, -4 }, { 118654, 10, -4 }, { 110727, 10, -4 }, { 130507, 10, -4 }, { 125823, 10, -4 }, { 97334, 10, -4 }, { 94092, 10, -4 }, { 103815, 10, -4 }, { 107057, 10, -4 }, { 64519, 10, -4 }, { 110881, 10, -4 }, { 48709, 10, -4 }, { 55153, 10, -4 }, { 43698, 10, -4 }, { 107494, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 18292, 10, -4 }, { 20562, 10, -4 }, { 29031, 10, -4 }, { 83705, 10, -4 }, { 89223, 10, -4 }, { 96037, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 131904, 10, -4 }, { 140565, 10, -4 }, { 139193, 10, -4 }, { 61163, 10, -4 } }, y { { -28435, 10, -4 }, { 8166, 10, -4 }, { -24814, 10, -4 }, { 11416, 10, -4 }, { -17244, 10, -4 }, { -8545, 10, -4 }, { -426, 10, -2 }, { -39028, 10, -4 }, { -8014, 10, -4 }, { 76, 10, -4 }, { -16632, 10, -4 }, { 26777, 10, -4 }, { 2271, 10, -3 }, { 36722, 10, -4 }, { 28587, 10, -4 }, { 426, 10, -2 }, { 38533, 10, -4 }, { 20899, 10, -4 }, { 10954, 10, -4 }, { 5076, 10, -4 }, { -4924, 10, -4 }, { 76, 10, -4 }, { -10802, 10, -4 }, { -8584, 10, -4 }, { -13584, 10, -4 }, { -20747, 10, -4 }, { -6734, 10, -4 }, { -3584, 10, -4 }, { -8584, 10, -4 }, { -537, 10, -4 }, { -18584, 10, -4 }, { -26137, 10, -4 }, { 1416, 10, -4 }, { -12612, 10, -4 }, { -26625, 10, -4 }, { -13584, 10, -4 }, { -3584, 10, -4 }, { -22558, 10, -4 }, { -27245, 10, -4 }, { -35922, 10, -4 }, { -3476, 10, -3 }, { 16416, 10, -4 }, { -14423, 10, -4 }, { 20611, 10, -4 }, { 1757, 10, -3 }, { 18403, 10, -4 }, { 42295, 10, -4 }, { 35013, 10, -4 }, { 23015, 10, -4 }, { 30296, 10, -4 }, { 4774, 10, -3 }, { 46907, 10, -4 }, { 381, 10, -2 }, { 44549, 10, -4 }, { 26472, 10, -4 }, { 1919, 10, -3 }, { 5381, 10, -4 }, { 12663, 10, -4 }, { 5445, 10, -4 }, { -568, 10, -4 }, { 5356, 10, -4 }, { -29413, 10, -4 }, { -26472, 10, -4 }, { -32791, 10, -4 }, { -16684, 10, -4 }, { -484, 10, -4 }, { -24146, 10, -4 }, { -32615, 10, -4 }, { -30344, 10, -4 }, { -34112, 10, -4 }, { -40926, 10, -4 }, { -35408, 10, -4 }, { 21785, 10, -4 }, { 19516, 10, -4 }, { 11046, 10, -4 }, { -19439, 10, -4 }, { -18067, 10, -4 }, { -9407, 10, -4 }, { -40674, 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, 9, 9, 11, 11, 20, 23, 23, 24, 25, 25, 26, 27, 28, 28, 31, 33, 34, 35, 36 }, aid2 { 20, 22, 21, 22, 24, 25, 21, 26, 27, 30, 28, 31, 35, 34, 30, 33, 36, 37, 38, 38, 37 } } } } } }, 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 { 943, 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 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 11 }, { 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 '00000371F07F3800440000000000000000000000000162C000003060 C000000000005801FC00001E06100800000D0EC1DE2633DFF3CC1608AC0325F27C0082F8A9672F 7909D835BE6FD88E66F3E5BFBB9431286EC11BD8E9A7F8DDF3DE25000303000A08004A00060600 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]-4-methoxy-7-methyl-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)-5-(2-cyclohexylet hyl)-2-thiazolyl]amino]-oxomethyl]-4-methoxy-7-methyl-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)-5-(2-cyclohexyleth yl)-1,3-thiazol-2-yl]carbamoyl]-4-methoxy-7-methylindol-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)-5-(2-cyclohexyleth yl)-1,3-thiazol-2-yl]carbamoyl]-4-methoxy-7-methylindol-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)-5-(2-cyclohexy lethyl)-1,3-thiazol-2-yl]carbamoyl]-4-methoxy-7-methyl-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)-5-(2-cyclohexylet hyl)thiazol-2-yl]carbamoyl]-4-methoxy-7-methyl-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/C32H36ClN3O6S/c1-18-10-12-24(40-2)21-14-23(36(30( 18)21)17-28(37)38)31(39)35-32-34-29(20-15-26(42-4)22(33)16-25(20)41-3)27(43-32 )13-11-19-8-6-5-7-9-19/h10,12,14-16,19H,5-9,11,13,17H2,1-4H3,(H,37,38)(H,34,35 ,39)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IXSKIUYWZMHWPS-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 { 82, 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 "625.2013347" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C32H36ClN3O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "626.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C2C(=C(C=C1)OC)C=C(N2CC(=O)O)C(=O)NC3=NC(=C(S3)CCC4CCC CC4)C5=CC(=C(C=C5OC)Cl)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C2C(=C(C=C1)OC)C=C(N2CC(=O)O)C(=O)NC3=NC(=C(S3)CCC4CCC CC4)C5=CC(=C(C=C5OC)Cl)OC" }, { 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 { 14, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "625.2013347" } }, count { heavy-atom 43, 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 } } }