PC-Compound ::= { id { id cid 53393840 }, 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 }, element { s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 19, 20, 21, 21, 21, 22, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 22, 23, 16, 25, 28, 24, 9, 11, 16, 20, 23, 23, 24, 46, 9, 10, 12, 13, 29, 30, 11, 14, 15, 31, 35, 36, 32, 33, 34, 17, 37, 18, 38, 19, 18, 20, 39, 21, 40, 41, 22, 42, 43, 44, 45, 25, 26, 27, 47, 28, 48, 49 }, order { single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 43907, 10, -4 }, { 91605, 10, -4 }, { 21045, 10, -4 }, { 29016, 10, -4 }, { 95176, 10, -4 }, { 58688, 10, -4 }, { 44839, 10, -4 }, { 95176, 10, -4 }, { 101013, 10, -4 }, { 85714, 10, -4 }, { 85714, 10, -4 }, { 103277, 10, -4 }, { 92103, 10, -4 }, { 77054, 10, -4 }, { 77054, 10, -4 }, { 98283, 10, -4 }, { 68394, 10, -4 }, { 68394, 10, -4 }, { 108068, 10, -4 }, { 59734, 10, -4 }, { 111175, 10, -4 }, { 50598, 10, -4 }, { 48907, 10, -4 }, { 34894, 10, -4 }, { 30827, 10, -4 }, { 35827, 10, -4 }, { 29136, 10, -4 }, { 2, 10, 0 }, { 105621, 10, -4 }, { 105621, 10, -4 }, { 106912, 10, -4 }, { 98003, 10, -4 }, { 90197, 10, -4 }, { 86203, 10, -4 }, { 108299, 10, -4 }, { 99641, 10, -4 }, { 77054, 10, -4 }, { 77054, 10, -4 }, { 63024, 10, -4 }, { 114206, 10, -4 }, { 108274, 10, -4 }, { 105282, 10, -4 }, { 113101, 10, -4 }, { 117068, 10, -4 }, { 49309, 10, -4 }, { 48484, 10, -4 }, { 41993, 10, -4 }, { 30424, 10, -4 }, { 14631, 10, -4 } }, y { { -792, 10, -4 }, { -39152, 10, -4 }, { 29263, 10, -4 }, { 9959, 10, -4 }, { -22204, 10, -4 }, { 5789, 10, -4 }, { 17004, 10, -4 }, { -6109, 10, -4 }, { -14156, 10, -4 }, { -9156, 10, -4 }, { -19156, 10, -4 }, { -245, 10, -4 }, { 3407, 10, -4 }, { -4156, 10, -4 }, { -24156, 10, -4 }, { -31709, 10, -4 }, { -9156, 10, -4 }, { -19156, 10, -4 }, { -33771, 10, -4 }, { -4156, 10, -4 }, { -43276, 10, -4 }, { -8224, 10, -4 }, { 7868, 10, -4 }, { 18049, 10, -4 }, { 27184, 10, -4 }, { 35845, 10, -4 }, { 43276, 10, -4 }, { 39209, 10, -4 }, { -18303, 10, -4 }, { -10009, 10, -4 }, { -5267, 10, -4 }, { 5313, 10, -4 }, { 9307, 10, -4 }, { 1501, 10, -4 }, { 3391, 10, -4 }, { 4777, 10, -4 }, { 2044, 10, -4 }, { -30356, 10, -4 }, { -22256, 10, -4 }, { -32897, 10, -4 }, { -27574, 10, -4 }, { -45202, 10, -4 }, { -49169, 10, -4 }, { -4135, 10, -3 }, { -14288, 10, -4 }, { 2202, 10, -3 }, { 36493, 10, -4 }, { 49341, 10, -4 }, { 42309, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 6, 6, 10, 10, 11, 14, 15, 17, 20, 25, 26, 27 }, aid2 { 22, 23, 25, 28, 20, 23, 11, 14, 15, 17, 18, 18, 22, 26, 27, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 614, 10, 0 } }, { 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 5 }, { 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 1 }, { 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 4 }, { 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 '00000371E07B3000400000000000000000000000000162C48000300000 00000000005801F000001E04100000000E0CE5DE06B3D593C81448AC03AD72F40282F8A9652A39 098835FE6CD88E26B2E4BDBF873928ECC713D8E9A79897C20F8800020000020000100004000004 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[4-(3,3-dimethyl-1-propanoyl-indolin-5-yl)thiazol-2-yl]fur an-2-carboxamide" }, { 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 "N-[4-[3,3-dimethyl-1-(1-oxopropyl)-2H-indol-5-yl]-2-thiazoly l]-2-furancarboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[4-(3,3-dimethyl-1-propanoyl-2H-indol-5-yl)-1,3-thiazol-2- yl]furan-2-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[4-(3,3-dimethyl-1-propanoyl-2H-indol-5-yl)-1,3-thiazol-2- yl]furan-2-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[4-(3,3-dimethyl-1-propionyl-indolin-5-yl)thiazol-2-yl]-2- furamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C21H21N3O3S/c1-4-18(25)24-12-21(2,3)14-10-13(7-8-16 (14)24)15-11-28-20(22-15)23-19(26)17-6-5-9-27-17/h5-11H,4,12H2,1-3H3,(H,22,23, 26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "CMMYPWQGTLFTHW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 39, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 395130363, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C21H21N3O3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 39547474, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCC(=O)N1CC(C2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC=CO4)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCC(=O)N1CC(C2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC=CO4)(C)C" }, { 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 { 104, 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 { 395130363, 10, -6 } } }, count { heavy-atom 28, 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 } }