PC-Compounds ::= { { id { id cid 53262917 }, 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, 48 }, 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, 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, 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, 17, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 27, 28, 29, 29, 30, 30, 31 }, aid2 { 3, 4, 7, 17, 22, 26, 28, 31, 27, 10, 13, 19, 26, 26, 27, 45, 11, 32, 33, 12, 34, 35, 13, 14, 15, 16, 36, 18, 37, 18, 19, 20, 21, 38, 22, 23, 39, 24, 40, 41, 25, 42, 25, 43, 44, 28, 29, 30, 46, 31, 47, 48 }, 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, double, single, single, double, single, single, double, 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, 47, 48 }, 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 }, { 10139, 10, -3 }, { 68394, 10, -4 }, { 59734, 10, -4 }, { 111175, 10, -4 }, { 94711, 10, -4 }, { 50598, 10, -4 }, { 114281, 10, -4 }, { 97818, 10, -4 }, { 107603, 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 }, { 115315, 10, -4 }, { 88644, 10, -4 }, { 49309, 10, -4 }, { 120348, 10, -4 }, { 93677, 10, -4 }, { 109529, 10, -4 }, { 48484, 10, -4 }, { 41993, 10, -4 }, { 30424, 10, -4 }, { 14631, 10, -4 } }, y { { -23235, 10, -4 }, { 7682, 10, -4 }, { -20128, 10, -4 }, { -26341, 10, -4 }, { 37738, 10, -4 }, { 18433, 10, -4 }, { -13729, 10, -4 }, { 14263, 10, -4 }, { 25478, 10, -4 }, { -5682, 10, -4 }, { 2365, 10, -4 }, { -682, 10, -4 }, { -10682, 10, -4 }, { 4318, 10, -4 }, { -15682, 10, -4 }, { -682, 10, -4 }, { -3274, 10, -3 }, { -10682, 10, -4 }, { 4318, 10, -4 }, { -34802, 10, -4 }, { -40183, 10, -4 }, { 251, 10, -4 }, { -44307, 10, -4 }, { -49688, 10, -4 }, { -5175, 10, -3 }, { 16342, 10, -4 }, { 26523, 10, -4 }, { 35658, 10, -4 }, { 44319, 10, -4 }, { 5175, 10, -3 }, { 47683, 10, -4 }, { -9829, 10, -4 }, { -1535, 10, -4 }, { 5458, 10, -4 }, { 8034, 10, -4 }, { 10518, 10, -4 }, { -21882, 10, -4 }, { -13782, 10, -4 }, { -30187, 10, -4 }, { -38904, 10, -4 }, { -5814, 10, -4 }, { -45586, 10, -4 }, { -54303, 10, -4 }, { -57643, 10, -4 }, { 30494, 10, -4 }, { 44967, 10, -4 }, { 57815, 10, -4 }, { 50783, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, 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, 17, 17, 19, 20, 21, 23, 24, 28, 29, 30 }, aid2 { 22, 26, 28, 31, 19, 26, 13, 14, 15, 16, 18, 18, 20, 21, 22, 23, 24, 25, 25, 29, 30, 31 } } } } } }, 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 { 752, 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 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 '00000371E07B3800600000000000000000000000000162C480003060 0000000000005801F400001E04104000000C0CE5DE06B1D592C8144AAC03AD72F472C2F8B9652A 3909883DFE6CD88E26B2E4BDBF873928ECC113D8E9A79897C20E08000200000200001000040000 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-(benzenesulfonyl)indolin-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-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-2-thiazol yl]-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-(benzenesulfonyl)-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-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-1,3-thiaz ol-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-(phenylsulfonyl)-2,3-dihydroindol-5-yl]-1,3-thiazo l-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-besylindolin-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/C22H17N3O4S2/c26-21(20-7-4-12-29-20)24-22-23-18(1 4-30-22)15-8-9-19-16(13-15)10-11-25(19)31(27,28)17-5-2-1-3-6-17/h1-9,12-14H,10 -11H2,(H,23,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OJHIJEYZUXZXDU-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 { 39, 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 "451.06604838" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H17N3O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "451.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(C2=C1C=C(C=C2)C3=CSC(=N3)NC(=O)C4=CC=CO4)S(=O)(=O)C5= CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(C2=C1C=C(C=C2)C3=CSC(=N3)NC(=O)C4=CC=CO4)S(=O)(=O)C5= CC=CC=C5" }, { 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 "451.06604838" } }, count { heavy-atom 31, 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 } } }