PC-Compound ::= { id { id cid 60196406 }, 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 }, element { cl, s, f, f, f, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 34, 35, 35, 36, 36, 36, 37, 38, 38, 39, 39, 40, 40, 41, 43, 43, 43, 44, 44, 44, 46, 46, 46, 47, 47, 47, 48 }, aid2 { 42, 24, 26, 48, 48, 48, 28, 46, 33, 37, 47, 45, 85, 45, 49, 86, 49, 25, 26, 26, 33, 65, 30, 31, 36, 17, 18, 22, 50, 20, 52, 53, 19, 51, 54, 21, 55, 56, 21, 57, 58, 59, 60, 23, 61, 62, 24, 63, 64, 25, 27, 28, 29, 38, 37, 66, 33, 34, 32, 35, 34, 39, 67, 41, 43, 45, 68, 69, 42, 42, 71, 40, 70, 41, 44, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 49 }, order { single, single, single, single, single, single, single, single, double, 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, double, single, single, double, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, 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, 80, 81, 82, 83, 84, 85, 86 }, conformers { { x { { 119398, 10, -4 }, { 77526, 10, -4 }, { 47004, 10, -4 }, { 50664, 10, -4 }, { 60664, 10, -4 }, { 105308, 10, -4 }, { 61648, 10, -4 }, { 101127, 10, -4 }, { 493, 10, -2 }, { 32352, 10, -4 }, { 72984, 10, -4 }, { 64324, 10, -4 }, { 77526, 10, -4 }, { 61648, 10, -4 }, { 40812, 10, -4 }, { 102172, 10, -4 }, { 101127, 10, -4 }, { 111307, 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 }, { 104262, 10, -4 }, { 94082, 10, -4 }, { 46648, 10, -4 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 56648, 10, -4 }, { 40812, 10, -4 }, { 2269, 10, -3 }, { 43919, 10, -4 }, { 102172, 10, -4 }, { 112353, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 111307, 10, -4 }, { 1769, 10, -3 }, { 5369, 10, -4 }, { 41857, 10, -4 }, { 114443, 10, -4 }, { 109217, 10, -4 }, { 55664, 10, -4 }, { 64324, 10, -4 }, { 96508, 10, -4 }, { 115767, 10, -4 }, { 95167, 10, -4 }, { 98409, 10, -4 }, { 10784, 10, -3 }, { 125357, 10, -4 }, { 122115, 10, -4 }, { 104757, 10, -4 }, { 112684, 10, -4 }, { 119852, 10, -4 }, { 124537, 10, -4 }, { 88122, 10, -4 }, { 91364, 10, -4 }, { 101087, 10, -4 }, { 97845, 10, -4 }, { 58548, 10, -4 }, { 88418, 10, -4 }, { 42738, 10, -4 }, { 48798, 10, -4 }, { 37728, 10, -4 }, { 2269, 10, -3 }, { 118017, 10, -4 }, { 866, 10, -3 }, { 23059, 10, -4 }, { 1459, 10, -3 }, { 1232, 10, -3 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 111921, 10, -4 }, { 120107, 10, -4 }, { 116965, 10, -4 }, { 112861, 10, -4 }, { 114233, 10, -4 }, { 105573, 10, -4 }, { 55193, 10, -4 }, { 78354, 10, -4 } }, y { { 76175, 10, -4 }, { 39574, 10, -4 }, { 118855, 10, -4 }, { 132515, 10, -4 }, { 115195, 10, -4 }, { 44529, 10, -4 }, { 64984, 10, -4 }, { 8431, 10, -3 }, { 9034, 10, -3 }, { 86768, 10, -4 }, { 123855, 10, -4 }, { 138855, 10, -4 }, { 55754, 10, -4 }, { 47664, 10, -4 }, { 64372, 10, -4 }, { 20963, 10, -4 }, { 11018, 10, -4 }, { 2503, 10, -3 }, { 19153, 10, -4 }, { 514, 10, -3 }, { 9207, 10, -4 }, { 26841, 10, -4 }, { 36786, 10, -4 }, { 42664, 10, -4 }, { 52664, 10, -4 }, { 47664, 10, -4 }, { 58542, 10, -4 }, { 54474, 10, -4 }, { 68487, 10, -4 }, { 56324, 10, -4 }, { 61324, 10, -4 }, { 51324, 10, -4 }, { 56324, 10, -4 }, { 48277, 10, -4 }, { 66324, 10, -4 }, { 73877, 10, -4 }, { 74365, 10, -4 }, { 60352, 10, -4 }, { 46324, 10, -4 }, { 51324, 10, -4 }, { 61324, 10, -4 }, { 70298, 10, -4 }, { 74984, 10, -4 }, { 46324, 10, -4 }, { 83662, 10, -4 }, { 40462, 10, -4 }, { 90188, 10, -4 }, { 123855, 10, -4 }, { 128855, 10, -4 }, { 18441, 10, -4 }, { 29337, 10, -4 }, { 12727, 10, -4 }, { 5445, 10, -4 }, { 3017, 10, -3 }, { 17444, 10, -4 }, { 24725, 10, -4 }, { 833, 10, -4 }, { 0, 10, 0 }, { 3192, 10, -4 }, { 964, 10, -3 }, { 2855, 10, -3 }, { 21268, 10, -4 }, { 35077, 10, -4 }, { 42359, 10, -4 }, { 42295, 10, -4 }, { 71009, 10, -4 }, { 42384, 10, -4 }, { 70051, 10, -4 }, { 74212, 10, -4 }, { 40124, 10, -4 }, { 57831, 10, -4 }, { 64424, 10, -4 }, { 78084, 10, -4 }, { 80354, 10, -4 }, { 71884, 10, -4 }, { 51694, 10, -4 }, { 43224, 10, -4 }, { 40955, 10, -4 }, { 34798, 10, -4 }, { 3794, 10, -3 }, { 46126, 10, -4 }, { 85172, 10, -4 }, { 93832, 10, -4 }, { 95204, 10, -4 }, { 88414, 10, -4 }, { 126955, 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, 13, 13, 15, 15, 24, 27, 27, 28, 29, 30, 31, 31, 32, 32, 35, 37, 38, 39, 40 }, aid2 { 24, 26, 25, 26, 30, 31, 25, 28, 29, 38, 37, 34, 32, 35, 34, 39, 41, 42, 42, 40, 41 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 101, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 12 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 10 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371F07F3980440000000000000000000000000162C000003060C0 00000000005801FC00001F06100800000D0EC1DE3633DFF3CC1608AC0325F27C0082F8A9672F79 01D835BE6FD88E66F3E5BFBB9431286EC113D8E9A7F8C9F09E0D000301000A08001A0006020014 1000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethy l)thiazol-2-yl]carbamoyl]-5,7-dimethyl-indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[2-[[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethy l)-2-thiazolyl]amino]-oxomethyl]-5,7-dimethyl-1-indolyl]acetic acid;2,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl )-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetic acid;2,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[2-[[4-(4-chloranyl-2,5-dimethoxy-phenyl)-5-(2-cyclohexyle thyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethyl-indol-1-yl]ethanoic acid;2,2,2-tris(fluoranyl)ethanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethy l)thiazol-2-yl]carbamoyl]-5,7-dimethyl-indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C32H36ClN3O5S.C2HF3O2/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(42 -32)11-10-20-8-6-5-7-9-20;3-2(4,5)1(6)7/h12-16,20H,5-11,17H2,1-4H3,(H,37,38)(H ,34,35,39);(H,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "UJGBTZUTZSMGCO-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 723199284, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C34H37ClF3N3O7S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 72418669, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1=CC(=C2C(=C1)C=C(N2CC(=O)O)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C 5=CC(=C(C=C5OC)Cl)OC)C.C(=O)(C(F)(F)F)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1=CC(=C2C(=C1)C=C(N2CC(=O)O)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C 5=CC(=C(C=C5OC)Cl)OC)C.C(=O)(C(F)(F)F)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 168, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 723199284, 10, -6 } } }, count { heavy-atom 49, 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 3 } }