PC-Compound ::= { id { id cid 24761960 }, 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 }, 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, 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, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19, 19, 20, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 20, 21, 14, 23, 26, 22, 9, 11, 14, 18, 21, 21, 22, 40, 9, 10, 27, 28, 29, 30, 11, 12, 13, 15, 31, 16, 32, 17, 16, 18, 33, 19, 34, 35, 20, 36, 37, 38, 39, 23, 24, 25, 41, 26, 42, 43 }, order { single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 43907, 10, -4 }, { 91605, 10, -4 }, { 35827, 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 }, { 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 }, { 21045, 10, -4 }, { 2, 10, 0 }, { 29136, 10, -4 }, { 92666, 10, -4 }, { 10055, 10, -3 }, { 105621, 10, -4 }, { 105621, 10, -4 }, { 77054, 10, -4 }, { 77054, 10, -4 }, { 63024, 10, -4 }, { 108274, 10, -4 }, { 114206, 10, -4 }, { 117068, 10, -4 }, { 113101, 10, -4 }, { 105282, 10, -4 }, { 49309, 10, -4 }, { 48484, 10, -4 }, { 16438, 10, -4 }, { 14631, 10, -4 }, { 30424, 10, -4 } }, y { { 792, 10, -4 }, { 39152, 10, -4 }, { -35845, 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 }, { 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 }, { -29263, 10, -4 }, { -39209, 10, -4 }, { -43276, 10, -4 }, { 44, 10, -3 }, { 3017, 10, -4 }, { 10009, 10, -4 }, { 18303, 10, -4 }, { -2044, 10, -4 }, { 30356, 10, -4 }, { 22256, 10, -4 }, { 27574, 10, -4 }, { 32897, 10, -4 }, { 4135, 10, -3 }, { 49169, 10, -4 }, { 45202, 10, -4 }, { 14288, 10, -4 }, { -2202, 10, -3 }, { -25115, 10, -4 }, { -42309, 10, -4 }, { -49341, 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, 12, 13, 15, 18, 23, 24, 25 }, aid2 { 20, 21, 23, 26, 18, 21, 11, 12, 13, 15, 16, 16, 20, 24, 25, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 546, 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 5 }, { 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 1 }, { 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 4 }, { 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 '00000371E07B3000400000000000000000000000000162C48000300000 00000000005801F000001E04100000000C0CE5DE06B3D593C81448AC03AD72F40282F8A9652A39 098835FE6CD88E26B2E4BDBF873928ECC713D8E9A79897C20E0800020000020000100004000004 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[4-(1-propanoylindolin-5-yl)thiazol-2-yl]furan-2-carboxami de" }, { 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 "N-[4-[1-(1-oxopropyl)-2,3-dihydroindol-5-yl]-2-thiazolyl]-2- furancarboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]fu ran-2-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]fu ran-2-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[4-(1-propionylindolin-5-yl)thiazol-2-yl]-2-furamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C19H17N3O3S/c1-2-17(23)22-8-7-13-10-12(5-6-15(13)22 )14-11-26-19(20-14)21-18(24)16-4-3-9-25-16/h3-6,9-11H,2,7-8H2,1H3,(H,20,21,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "BPPUUWBBFKGZJS-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 367099062, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C19H17N3O3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 36742158, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC=CO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC=CO4" }, { 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 { 104, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 367099062, 10, -6 } } }, count { heavy-atom 26, 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 } }