PC-Compounds ::= { { id { id cid 43816465 }, 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 }, element { s, s, o, o, o, o, n, n, n, 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, 1, 1, 2, 2, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 20, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 3, 4, 7, 18, 20, 21, 23, 26, 22, 10, 13, 19, 21, 21, 22, 38, 11, 27, 28, 12, 29, 30, 13, 14, 15, 16, 31, 17, 32, 17, 19, 33, 34, 35, 36, 20, 37, 23, 24, 25, 39, 26, 40, 41 }, order { double, double, single, single, single, single, single, single, double, 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, double, 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 }, conformers { { x { { 98283, 10, -4 }, { 43907, 10, -4 }, { 107788, 10, -4 }, { 88778, 10, -4 }, { 21045, 10, -4 }, { 29016, 10, -4 }, { 95176, 10, -4 }, { 58688, 10, -4 }, { 44839, 10, -4 }, { 101013, 10, -4 }, { 95176, 10, -4 }, { 85714, 10, -4 }, { 85714, 10, -4 }, { 77054, 10, -4 }, { 77054, 10, -4 }, { 68394, 10, -4 }, { 68394, 10, -4 }, { 10139, 10, -3 }, { 59734, 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 }, { 10055, 10, -3 }, { 92666, 10, -4 }, { 77054, 10, -4 }, { 77054, 10, -4 }, { 63024, 10, -4 }, { 95496, 10, -4 }, { 103316, 10, -4 }, { 107283, 10, -4 }, { 49309, 10, -4 }, { 48484, 10, -4 }, { 41993, 10, -4 }, { 30424, 10, -4 }, { 14631, 10, -4 } }, y { { -3274, 10, -3 }, { -1823, 10, -4 }, { -29633, 10, -4 }, { -35846, 10, -4 }, { 28232, 10, -4 }, { 8928, 10, -4 }, { -23235, 10, -4 }, { 4758, 10, -4 }, { 15972, 10, -4 }, { -15187, 10, -4 }, { -714, 10, -3 }, { -10187, 10, -4 }, { -20187, 10, -4 }, { -5187, 10, -4 }, { -25187, 10, -4 }, { -10187, 10, -4 }, { -20187, 10, -4 }, { -42245, 10, -4 }, { -5187, 10, -4 }, { -9255, 10, -4 }, { 6837, 10, -4 }, { 17018, 10, -4 }, { 26153, 10, -4 }, { 34814, 10, -4 }, { 42245, 10, -4 }, { 38178, 10, -4 }, { -19334, 10, -4 }, { -1104, 10, -3 }, { -4048, 10, -4 }, { -1471, 10, -4 }, { 1013, 10, -4 }, { -31387, 10, -4 }, { -23287, 10, -4 }, { -44171, 10, -4 }, { -48138, 10, -4 }, { -40319, 10, -4 }, { -15319, 10, -4 }, { 20988, 10, -4 }, { 35462, 10, -4 }, { 48309, 10, -4 }, { 41278, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 5, 8, 8, 12, 12, 13, 14, 15, 16, 19, 23, 24, 25 }, aid2 { 20, 21, 23, 26, 19, 21, 13, 14, 15, 16, 17, 17, 20, 24, 25, 26 } } } } } }, 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 { 638, 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 7 }, { 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 '00000371C07B3800600000000000000000000000000162C480003000 0000000000005801F000001E04104000000C0CE5DE06B3D592C8144AAC03AD72F47282F8A9652A 39098835FE6CD88E26B2E4BDBF873928ECC113D8E9A79897C20E08000200000200001000040000 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-methylsulfonylindolin-5-yl)thiazol-2-yl]furan-2-ca rboxamide" }, { 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-methylsulfonyl-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-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-t hiazol-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-methylsulfonyl-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-methylsulfonyl-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-mesylindolin-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/C17H15N3O4S2/c1-26(22,23)20-7-6-12-9-11(4-5-14(12 )20)13-10-25-17(18-13)19-16(21)15-3-2-8-24-15/h2-5,8-10H,6-7H2,1H3,(H,18,19,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JUVAPNNNDTXRAN-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 { 24, 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 "389.05039832" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H15N3O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "389.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CS(=O)(=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 "CS(=O)(=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 { 129, 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 "389.05039832" } }, 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 -1 } } }