PC-Compound ::= { id { id cid 9960789 }, 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, 5, 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, 26, 26, 27, 27, 28, 28, 30, 31, 31, 32, 32, 32, 33, 34, 34, 35, 35, 36, 36, 39, 39, 39, 41, 41, 41, 42, 42, 42, 43, 43, 43 }, aid2 { 38, 20, 22, 25, 41, 29, 33, 42, 37, 43, 40, 79, 40, 21, 22, 22, 29, 59, 24, 26, 32, 13, 14, 18, 44, 16, 45, 46, 15, 47, 48, 17, 51, 52, 17, 49, 50, 53, 54, 19, 55, 56, 20, 57, 58, 21, 23, 25, 27, 29, 30, 34, 28, 31, 33, 60, 30, 35, 61, 36, 39, 40, 62, 63, 38, 38, 65, 37, 64, 37, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, order { single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 142688, 10, -4 }, { 100817, 10, -4 }, { 128599, 10, -4 }, { 84939, 10, -4 }, { 124417, 10, -4 }, { 2866, 10, -3 }, { 72591, 10, -4 }, { 55642, 10, -4 }, { 100817, 10, -4 }, { 84939, 10, -4 }, { 64103, 10, -4 }, { 125463, 10, -4 }, { 124417, 10, -4 }, { 134598, 10, -4 }, { 142688, 10, -4 }, { 132508, 10, -4 }, { 141643, 10, -4 }, { 117373, 10, -4 }, { 118418, 10, -4 }, { 110328, 10, -4 }, { 110328, 10, -4 }, { 94939, 10, -4 }, { 118418, 10, -4 }, { 69939, 10, -4 }, { 127553, 10, -4 }, { 54641, 10, -4 }, { 117373, 10, -4 }, { 54641, 10, -4 }, { 79939, 10, -4 }, { 64103, 10, -4 }, { 45981, 10, -4 }, { 6721, 10, -3 }, { 125463, 10, -4 }, { 135644, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 134598, 10, -4 }, { 40981, 10, -4 }, { 65148, 10, -4 }, { 137734, 10, -4 }, { 132508, 10, -4 }, { 2, 10, 0 }, { 126111, 10, -4 }, { 118458, 10, -4 }, { 1217, 10, -2 }, { 139058, 10, -4 }, { 131131, 10, -4 }, { 128048, 10, -4 }, { 135975, 10, -4 }, { 148648, 10, -4 }, { 145406, 10, -4 }, { 143143, 10, -4 }, { 147828, 10, -4 }, { 111413, 10, -4 }, { 114655, 10, -4 }, { 124378, 10, -4 }, { 121136, 10, -4 }, { 81839, 10, -4 }, { 111709, 10, -4 }, { 66029, 10, -4 }, { 72089, 10, -4 }, { 61019, 10, -4 }, { 45981, 10, -4 }, { 141308, 10, -4 }, { 31951, 10, -4 }, { 4635, 10, -3 }, { 37881, 10, -4 }, { 35611, 10, -4 }, { 135212, 10, -4 }, { 143398, 10, -4 }, { 140256, 10, -4 }, { 136152, 10, -4 }, { 137524, 10, -4 }, { 128863, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 78484, 10, -4 } }, y { { 28435, 10, -4 }, { -8166, 10, -4 }, { -3211, 10, -4 }, { 17244, 10, -4 }, { 3657, 10, -3 }, { -1416, 10, -4 }, { 426, 10, -2 }, { 39028, 10, -4 }, { 8014, 10, -4 }, { -76, 10, -4 }, { 16631, 10, -4 }, { -26777, 10, -4 }, { -36722, 10, -4 }, { -2271, 10, -3 }, { -28588, 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 }, { 6734, 10, -4 }, { 13584, 10, -4 }, { 20747, 10, -4 }, { 3584, 10, -4 }, { 8584, 10, -4 }, { 537, 10, -4 }, { 18584, 10, -4 }, { 26137, 10, -4 }, { 26625, 10, -4 }, { 12612, 10, -4 }, { -1416, 10, -4 }, { 13584, 10, -4 }, { 3584, 10, -4 }, { 22557, 10, -4 }, { 27244, 10, -4 }, { 35922, 10, -4 }, { -7278, 10, -4 }, { 42448, 10, -4 }, { 3584, 10, -4 }, { -20611, 10, -4 }, { -35013, 10, -4 }, { -42295, 10, -4 }, { -18403, 10, -4 }, { -1757, 10, -3 }, { -46907, 10, -4 }, { -4774, 10, -3 }, { -30296, 10, -4 }, { -23015, 10, -4 }, { -44549, 10, -4 }, { -381, 10, -2 }, { -1919, 10, -3 }, { -26472, 10, -4 }, { -12663, 10, -4 }, { -5381, 10, -4 }, { -5446, 10, -4 }, { 23269, 10, -4 }, { -5356, 10, -4 }, { 22311, 10, -4 }, { 26472, 10, -4 }, { -7616, 10, -4 }, { 1009, 10, -3 }, { 16684, 10, -4 }, { 30344, 10, -4 }, { 32614, 10, -4 }, { 24144, 10, -4 }, { -12942, 10, -4 }, { -98, 10, -2 }, { -1614, 10, -4 }, { 37432, 10, -4 }, { 46092, 10, -4 }, { 47464, 10, -4 }, { 8953, 10, -4 }, { 6684, 10, -4 }, { -1785, 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, 26, 26, 27, 28, 28, 31, 33, 34, 35, 36 }, aid2 { 20, 22, 21, 22, 24, 26, 21, 25, 27, 30, 34, 28, 31, 33, 30, 35, 36, 38, 38, 37, 37 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 943, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 11 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371F07F3800440000000000000000000000000162C000003060C0 00000000005801FC00001E06100800000D0EC1DE2633DFF3CC1608AC0325F27C0082F8A9672F79 01D835BE6FD88E66F3E5BFBB9431286EC113D8E9A7F8D9F39E05400301000A08000A8006020014 1000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethy l)thiazol-2-yl]carbamoyl]-5-methoxy-7-methyl-indol-1-yl]acetic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[2-[[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethy l)-2-thiazolyl]amino]-oxomethyl]-5-methoxy-7-methyl-1-indolyl]acetic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl )-1,3-thiazol-2-yl]carbamoyl]-5-methoxy-7-methylindol-1-yl]acetic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[2-[[4-(4-chloranyl-2,5-dimethoxy-phenyl)-5-(2-cyclohexyle thyl)-1,3-thiazol-2-yl]carbamoyl]-5-methoxy-7-methyl-indol-1-yl]ethanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethy l)thiazol-2-yl]carbamoyl]-5-methoxy-7-methyl-indol-1-yl]acetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C32H36ClN3O6S/c1-18-12-21(40-2)13-20-14-24(36(30(18 )20)17-28(37)38)31(39)35-32-34-29(22-15-26(42-4)23(33)16-25(22)41-3)27(43-32)1 1-10-19-8-6-5-7-9-19/h12-16,19H,5-11,17H2,1-4H3,(H,37,38)(H,34,35,39)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "LSXGNWUBWRFTCY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 82, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 625201335, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C32H36ClN3O6S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 62616274, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1=C2C(=CC(=C1)OC)C=C(N2CC(=O)O)C(=O)NC3=NC(=C(S3)CCC4CCCCC 4)C5=CC(=C(C=C5OC)Cl)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1=C2C(=CC(=C1)OC)C=C(N2CC(=O)O)C(=O)NC3=NC(=C(S3)CCC4CCCCC 4)C5=CC(=C(C=C5OC)Cl)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 14, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 625201335, 10, -6 } } }, 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 3 } }