PC-Compounds ::= { { id { id cid 6487241 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 22, 23, 11, 25, 28, 24, 11, 12, 14, 21, 23, 23, 24, 44, 9, 10, 11, 29, 10, 30, 31, 32, 33, 13, 16, 34, 15, 35, 36, 15, 17, 18, 37, 38, 39, 20, 40, 19, 41, 20, 21, 42, 22, 43, 25, 26, 27, 45, 28, 46, 47 }, order { single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 5, top 13, bottom 16, below 34, parity any, type tetrahedral } }, 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 }, conformers { { x { { 43907, 10, -4 }, { 91605, 10, -4 }, { 21045, 10, -4 }, { 29016, 10, -4 }, { 95176, 10, -4 }, { 58688, 10, -4 }, { 44839, 10, -4 }, { 108068, 10, -4 }, { 115511, 10, -4 }, { 117573, 10, -4 }, { 98283, 10, -4 }, { 101013, 10, -4 }, { 95176, 10, -4 }, { 85714, 10, -4 }, { 85714, 10, -4 }, { 111013, 10, -4 }, { 77054, 10, -4 }, { 77054, 10, -4 }, { 68394, 10, -4 }, { 68394, 10, -4 }, { 59734, 10, -4 }, { 50598, 10, -4 }, { 48907, 10, -4 }, { 34894, 10, -4 }, { 30827, 10, -4 }, { 35827, 10, -4 }, { 29136, 10, -4 }, { 2, 10, 0 }, { 107733, 10, -4 }, { 112235, 10, -4 }, { 121264, 10, -4 }, { 12377, 10, -3 }, { 1167, 10, -2 }, { 10383, 10, -3 }, { 10055, 10, -3 }, { 92666, 10, -4 }, { 111013, 10, -4 }, { 117213, 10, -4 }, { 111013, 10, -4 }, { 77054, 10, -4 }, { 77054, 10, -4 }, { 63024, 10, -4 }, { 49309, 10, -4 }, { 48484, 10, -4 }, { 41993, 10, -4 }, { 30424, 10, -4 }, { 14631, 10, -4 } }, y { { -2205, 10, -4 }, { -40565, 10, -4 }, { 2785, 10, -3 }, { 8545, 10, -4 }, { -23617, 10, -4 }, { 4376, 10, -4 }, { 1559, 10, -3 }, { -35184, 10, -4 }, { -41863, 10, -4 }, { -32078, 10, -4 }, { -33122, 10, -4 }, { -1557, 10, -3 }, { -7522, 10, -4 }, { -2057, 10, -3 }, { -1057, 10, -3 }, { -1557, 10, -3 }, { -2557, 10, -3 }, { -557, 10, -3 }, { -1057, 10, -3 }, { -2057, 10, -3 }, { -557, 10, -3 }, { -9637, 10, -4 }, { 6455, 10, -4 }, { 16636, 10, -4 }, { 25771, 10, -4 }, { 34431, 10, -4 }, { 41863, 10, -4 }, { 37795, 10, -4 }, { -28993, 10, -4 }, { -47126, 10, -4 }, { -44175, 10, -4 }, { -32283, 10, -4 }, { -2594, 10, -3 }, { -21093, 10, -4 }, { -443, 10, -3 }, { -1853, 10, -4 }, { -2177, 10, -3 }, { -1557, 10, -3 }, { -937, 10, -3 }, { -3177, 10, -3 }, { 63, 10, -3 }, { -2367, 10, -3 }, { -15701, 10, -4 }, { 20606, 10, -4 }, { 35079, 10, -4 }, { 47927, 10, -4 }, { 40895, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 6, 6, 12, 14, 14, 15, 17, 18, 19, 21, 25, 26, 27 }, aid2 { 22, 23, 25, 28, 21, 23, 16, 15, 17, 18, 20, 19, 20, 22, 26, 27, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 628, 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 4 }, { 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 '00000371E07B3000400000000000000000001800000162C480003000 0000000000005801F000001E04100000000D2CE5DE06B3D593C81448AC03AD72F40282F8A9652A 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-(cyclopropanecarbonyl)-2-methyl-indolin-5-yl]thiaz ol-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-[cyclopropyl(oxo)methyl]-2-methyl-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-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro indol-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-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5 -yl]-1,3-thiazol-2-yl]furan-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-cyclopropylcarbonyl-2-methyl-2,3-dihydroindol-5-yl )-1,3-thiazol-2-yl]furan-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-(cyclopropanecarbonyl)-2-methyl-indolin-5-yl]thiaz ol-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/C21H19N3O3S/c1-12-9-15-10-14(6-7-17(15)24(12)20(2 6)13-4-5-13)16-11-28-21(22-16)23-19(25)18-3-2-8-27-18/h2-3,6-8,10-13H,4-5,9H2, 1H3,(H,22,23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GQESTTMQNOCEBG-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 { 35, 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 "393.11471265" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H19N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "393.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC2=C(N1C(=O)C3CC3)C=CC(=C2)C4=CSC(=N4)NC(=O)C5=CC=CO5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC2=C(N1C(=O)C3CC3)C=CC(=C2)C4=CSC(=N4)NC(=O)C5=CC=CO5" }, { 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 "393.11471265" } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }