PC-Compound ::= { id { id cid 9916949 }, 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 }, 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, 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, 25, 25, 26, 26, 28, 28, 29, 29, 30, 31, 32, 32, 33, 33, 33, 35, 35, 36, 36, 37, 38, 40, 40, 40, 41, 41, 41, 42, 42, 42 }, aid2 { 34, 20, 22, 24, 40, 31, 41, 27, 37, 42, 39, 73, 39, 21, 22, 22, 27, 58, 26, 28, 33, 13, 14, 18, 43, 16, 44, 45, 15, 46, 47, 17, 50, 51, 17, 48, 49, 52, 53, 19, 54, 55, 20, 56, 57, 21, 23, 24, 25, 32, 31, 59, 27, 30, 29, 35, 30, 36, 60, 34, 34, 61, 39, 62, 63, 38, 64, 37, 65, 38, 66, 67, 68, 69, 70, 71, 72, 74, 75, 76 }, 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, double, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 142688, 10, -4 }, { 100817, 10, -4 }, { 108237, 10, -4 }, { 144779, 10, -4 }, { 84939, 10, -4 }, { 2866, 10, -3 }, { 63638, 10, -4 }, { 50746, 10, -4 }, { 100817, 10, -4 }, { 84939, 10, -4 }, { 64103, 10, -4 }, { 125463, 10, -4 }, { 134598, 10, -4 }, { 124417, 10, -4 }, { 132508, 10, -4 }, { 142688, 10, -4 }, { 141643, 10, -4 }, { 117373, 10, -4 }, { 118418, 10, -4 }, { 110328, 10, -4 }, { 110328, 10, -4 }, { 94939, 10, -4 }, { 118418, 10, -4 }, { 117373, 10, -4 }, { 127553, 10, -4 }, { 69939, 10, -4 }, { 79939, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 64103, 10, -4 }, { 135644, 10, -4 }, { 125463, 10, -4 }, { 6721, 10, -3 }, { 134598, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 60531, 10, -4 }, { 107192, 10, -4 }, { 152869, 10, -4 }, { 2, 10, 0 }, { 119799, 10, -4 }, { 131131, 10, -4 }, { 139058, 10, -4 }, { 1217, 10, -2 }, { 118458, 10, -4 }, { 145406, 10, -4 }, { 148648, 10, -4 }, { 135975, 10, -4 }, { 128048, 10, -4 }, { 147828, 10, -4 }, { 143143, 10, -4 }, { 114655, 10, -4 }, { 111413, 10, -4 }, { 121136, 10, -4 }, { 124378, 10, -4 }, { 81839, 10, -4 }, { 128201, 10, -4 }, { 66029, 10, -4 }, { 124815, 10, -4 }, { 72679, 10, -4 }, { 71035, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 101026, 10, -4 }, { 106544, 10, -4 }, { 113358, 10, -4 }, { 149225, 10, -4 }, { 157885, 10, -4 }, { 156513, 10, -4 }, { 59497, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -34981, 10, -4 }, { 162, 10, -3 }, { -3136, 10, -3 }, { -15091, 10, -4 }, { 1085, 10, -3 }, { -781, 10, -3 }, { 36691, 10, -4 }, { 25124, 10, -4 }, { -1456, 10, -3 }, { -647, 10, -3 }, { 10238, 10, -4 }, { 20231, 10, -4 }, { 16164, 10, -4 }, { 30176, 10, -4 }, { 36054, 10, -4 }, { 22041, 10, -4 }, { 31987, 10, -4 }, { 14353, 10, -4 }, { 4408, 10, -4 }, { -147, 10, -3 }, { -1147, 10, -3 }, { -647, 10, -3 }, { -17348, 10, -4 }, { -27293, 10, -4 }, { -1328, 10, -3 }, { 219, 10, -3 }, { 219, 10, -3 }, { 719, 10, -3 }, { -281, 10, -3 }, { -5857, 10, -4 }, { -19158, 10, -4 }, { -33171, 10, -4 }, { 19743, 10, -4 }, { -29104, 10, -4 }, { 1219, 10, -3 }, { -781, 10, -3 }, { -281, 10, -3 }, { 719, 10, -3 }, { 27186, 10, -4 }, { -41306, 10, -4 }, { -20969, 10, -4 }, { -281, 10, -3 }, { 22753, 10, -4 }, { 11024, 10, -4 }, { 11857, 10, -4 }, { 35749, 10, -4 }, { 28467, 10, -4 }, { 16469, 10, -4 }, { 2375, 10, -3 }, { 41194, 10, -4 }, { 40361, 10, -4 }, { 31554, 10, -4 }, { 38002, 10, -4 }, { 19926, 10, -4 }, { 12644, 10, -4 }, { -1165, 10, -4 }, { 6117, 10, -4 }, { -11839, 10, -4 }, { -7114, 10, -4 }, { -1175, 10, -3 }, { -39337, 10, -4 }, { 16823, 10, -4 }, { 24622, 10, -4 }, { 1839, 10, -3 }, { -1401, 10, -3 }, { 1029, 10, -3 }, { -40658, 10, -4 }, { -47472, 10, -4 }, { -41954, 10, -4 }, { -25985, 10, -4 }, { -24613, 10, -4 }, { -15953, 10, -4 }, { 41306, 10, -4 }, { 256, 10, -3 }, { 29, 10, -3 }, { -8179, 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, 28, 28, 29, 29, 31, 32, 35, 36, 37 }, aid2 { 20, 22, 21, 22, 26, 28, 21, 24, 25, 32, 31, 30, 29, 35, 30, 36, 34, 34, 38, 37, 38 } } } } } }, 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 { 912, 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 '00000371F07B3800440000000000000000000000000162C000003060C0 00000000005801FC00001E06100800000D0EC1DE2633DFF3CC1608AC0325F27C0082F8A9672F79 09D835BE6FD88E66F3E5BFBB9431286EC113D8E9A7F8D9F39E05400101000A08000A8002020014 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-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-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-methoxyindol-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-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-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/C31H34ClN3O6S/c1-39-20-10-11-23-19(13-20)14-24(35(2 3)17-28(36)37)30(38)34-31-33-29(21-15-26(41-3)22(32)16-25(21)40-2)27(42-31)12- 9-18-7-5-4-6-8-18/h10-11,13-16,18H,4-9,12,17H2,1-3H3,(H,36,37)(H,33,34,38)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "HYGJUCCSZDXPRF-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 { 78, 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 { 611185685, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C31H34ClN3O6S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 61213616, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC1=CC2=C(C=C1)N(C(=C2)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C5=CC(= C(C=C5OC)Cl)OC)CC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC1=CC2=C(C=C1)N(C(=C2)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C5=CC(= C(C=C5OC)Cl)OC)CC(=O)O" }, { 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 { 611185685, 10, -6 } } }, count { heavy-atom 42, 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 } }