PC-Compounds ::= { { id { id cid 1458240 }, 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 }, 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, 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, 14, 15, 16, 17, 18, 18, 18, 19, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 19, 20, 15, 22, 25, 21, 9, 11, 15, 17, 20, 20, 21, 37, 9, 10, 26, 27, 28, 29, 11, 12, 13, 14, 30, 16, 31, 16, 17, 18, 32, 19, 33, 34, 35, 36, 22, 23, 24, 38, 25, 39, 40 }, 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, 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 }, 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 }, { 77054, 10, -4 }, { 77054, 10, -4 }, { 68394, 10, -4 }, { 98283, 10, -4 }, { 68394, 10, -4 }, { 59734, 10, -4 }, { 108068, 10, -4 }, { 50598, 10, -4 }, { 48907, 10, -4 }, { 34894, 10, -4 }, { 30827, 10, -4 }, { 35827, 10, -4 }, { 29136, 10, -4 }, { 2, 10, 0 }, { 10055, 10, -3 }, { 92666, 10, -4 }, { 105621, 10, -4 }, { 105621, 10, -4 }, { 77054, 10, -4 }, { 77054, 10, -4 }, { 63024, 10, -4 }, { 10679, 10, -3 }, { 114135, 10, -4 }, { 109347, 10, -4 }, { 49309, 10, -4 }, { 48484, 10, -4 }, { 41993, 10, -4 }, { 30424, 10, -4 }, { 14631, 10, -4 } }, y { { -2854, 10, -4 }, { -41214, 10, -4 }, { 27201, 10, -4 }, { 7897, 10, -4 }, { -24266, 10, -4 }, { 3727, 10, -4 }, { 14941, 10, -4 }, { -8171, 10, -4 }, { -16218, 10, -4 }, { -11218, 10, -4 }, { -21218, 10, -4 }, { -6218, 10, -4 }, { -26218, 10, -4 }, { -11218, 10, -4 }, { -33771, 10, -4 }, { -21218, 10, -4 }, { -6218, 10, -4 }, { -35833, 10, -4 }, { -10286, 10, -4 }, { 5806, 10, -4 }, { 15987, 10, -4 }, { 25122, 10, -4 }, { 33782, 10, -4 }, { 41214, 10, -4 }, { 37146, 10, -4 }, { -5079, 10, -4 }, { -2502, 10, -4 }, { -20366, 10, -4 }, { -12071, 10, -4 }, { -18, 10, -4 }, { -32418, 10, -4 }, { -24318, 10, -4 }, { -419, 10, -2 }, { -37112, 10, -4 }, { -29766, 10, -4 }, { -1635, 10, -3 }, { 19957, 10, -4 }, { 3443, 10, -3 }, { 47278, 10, -4 }, { 40246, 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, 14, 17, 22, 23, 24 }, aid2 { 19, 20, 22, 25, 17, 20, 11, 12, 13, 14, 16, 16, 19, 23, 24, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 532, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371C07B3000400000000000000000000000000162C480003000 0000000000005801F000001E04100000000C0CE5DE06B3D593C81448AC03AD72F40282F8A9652A 39098835FE6CD88E26B2E4BDBF873928ECC713D8E9A79897C20E08000200000200001000040000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[4-(1-acetylindolin-5-yl)thiazol-2-yl]furan-2-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[4-(1-acetyl-2,3-dihydroindol-5-yl)-2-thiazolyl]-2-furan carboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[4-(1-acetyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2 -yl]furan-2-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[4-(1-acetyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]fur an-2-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[4-(1-ethanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]f uran-2-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[4-(1-acetylindolin-5-yl)thiazol-2-yl]-2-furamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H15N3O3S/c1-11(22)21-7-6-13-9-12(4-5-15(13)21) 14-10-25-18(19-14)20-17(23)16-3-2-8-24-16/h2-5,8-10H,6-7H2,1H3,(H,19,20,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PNYIXUAGLNZDPX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 26, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "353.08341252" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H15N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "353.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC=CO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 104, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "353.08341252" } }, count { heavy-atom 25, 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 -1 } } }