PC-Compounds ::= { { id { id cid 1458355 }, 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 }, 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, 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, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 20, 20, 20, 21, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 21, 22, 13, 24, 27, 23, 9, 11, 13, 19, 22, 22, 23, 43, 9, 10, 28, 29, 30, 31, 11, 12, 14, 15, 32, 16, 17, 33, 17, 19, 18, 34, 35, 36, 20, 37, 38, 21, 39, 40, 41, 42, 24, 25, 26, 44, 27, 45, 46 }, 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, single, double, single, single, 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 }, 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 }, { 98283, 10, -4 }, { 77054, 10, -4 }, { 68394, 10, -4 }, { 108068, 10, -4 }, { 68394, 10, -4 }, { 111175, 10, -4 }, { 59734, 10, -4 }, { 12096, 10, -3 }, { 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 }, { 114206, 10, -4 }, { 108274, 10, -4 }, { 63024, 10, -4 }, { 105037, 10, -4 }, { 110969, 10, -4 }, { 119681, 10, -4 }, { 127027, 10, -4 }, { 122238, 10, -4 }, { 49309, 10, -4 }, { 48484, 10, -4 }, { 41993, 10, -4 }, { 30424, 10, -4 }, { 14631, 10, -4 } }, y { { 239, 10, -4 }, { -38121, 10, -4 }, { 30295, 10, -4 }, { 1099, 10, -3 }, { -21172, 10, -4 }, { 682, 10, -3 }, { 18035, 10, -4 }, { -5078, 10, -4 }, { -13125, 10, -4 }, { -8125, 10, -4 }, { -18125, 10, -4 }, { -3125, 10, -4 }, { -30678, 10, -4 }, { -23125, 10, -4 }, { -8125, 10, -4 }, { -3274, 10, -3 }, { -18125, 10, -4 }, { -42245, 10, -4 }, { -3125, 10, -4 }, { -44307, 10, -4 }, { -7192, 10, -4 }, { 8899, 10, -4 }, { 1908, 10, -3 }, { 28215, 10, -4 }, { 36876, 10, -4 }, { 44307, 10, -4 }, { 4024, 10, -3 }, { -1985, 10, -4 }, { 591, 10, -4 }, { -17272, 10, -4 }, { -8978, 10, -4 }, { 3075, 10, -4 }, { -29325, 10, -4 }, { -31866, 10, -4 }, { -26543, 10, -4 }, { -21225, 10, -4 }, { -43118, 10, -4 }, { -48442, 10, -4 }, { -50374, 10, -4 }, { -45586, 10, -4 }, { -3824, 10, -3 }, { -13257, 10, -4 }, { 23051, 10, -4 }, { 37524, 10, -4 }, { 50372, 10, -4 }, { 4334, 10, -3 } }, 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, 14, 15, 19, 24, 25, 26 }, aid2 { 21, 22, 24, 27, 19, 22, 11, 12, 14, 15, 17, 17, 21, 25, 26, 27 } } } } } }, 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 { 561, 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 5 }, { 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 '00000371E07B3000400000000000000000000000000162C480003000 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-butanoylindolin-5-yl)thiazol-2-yl]furan-2-carboxam ide" }, { 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-(1-oxobutyl)-2,3-dihydroindol-5-yl]-2-thiazolyl]-2 -furancarboxamide" }, { 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-butanoyl-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-butanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]f uran-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-butanoyl-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-butyrylindolin-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/C20H19N3O3S/c1-2-4-18(24)23-9-8-14-11-13(6-7-16(1 4)23)15-12-27-20(21-15)22-19(25)17-5-3-10-26-17/h3,5-7,10-12H,2,4,8-9H2,1H3,(H ,21,22,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XFXIIFHYJYVUMB-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 { 34, 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 "381.11471265" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H19N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "381.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC(=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 "CCCC(=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 "381.11471265" } }, count { heavy-atom 27, 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 } } }