smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[C@@H]3CCCN(C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | DA33AFE1136A0977_A337D1D956C8ECA5_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCCN(C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | 992A1105887C7407_246D1E7A524F1C47_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CCCCN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | 669B84E59E332F05_D9E9428BA22A0D62_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN(CC3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | 7EDE51BAB89C4CBD_182CB1AE290F5839_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCN(CC3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | 03DD23582FAE88AE_7012319B48FA8749_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CN(CCN3C)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | 9BB0AB88C828E801_7519AC59F04C8026_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CN(CCO3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | 44766734CD92ACC9_D3EDE6B83D60897B_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C=C3)C4CC4 | 555698E4F0540A17_7470758ABE69AB0F_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)N4CCOCC4=O | E6C4E2C2F1E7D2CA_C21ABC3D75071BB9_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3CC(C(OC)=O)NC3)=O | F9693ACE56DAA945_41AC39CF71FF05C5_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CCC(=O)C3)=O | 0580BB7C7E10FB32_BB69B2C5C539497E_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=N[NH]3)F | 18DDF7941A5E4B8F_48BF148EDB92F1EE_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(=N3)C(OC)=O)OC)=O | B09C5E2480207AF8_76CF598184E4B9D1_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC(C)C)C=CC(=C3)[S](=O)(=O)C)=O | 55E09C531F19996A_7562EDB448C32879_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C3CCCN3)S4)=O | 8D9311A937486C42_C5BDC6A9E1FF6C66_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=CN=C3)=O | C478FF7820E34064_C9C829302714051E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(S3)C4CCCCC4 | 810077BDDD9B9415_EF3D3D878EFCA751_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC=C(C)C)=O | 6DA22D330BFD68EE_3D23A4C8DE3A0831_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(C3)C(=O)OCC4=CC=CC=C4 | 6016A804013AFC7F_816D6536B32EF23F_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CCCNC3)=O | 85CBB9253262D021_BE836711FF0F54D1_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(C)S3)=O | 2FDE67925BB009D0_E286504BAC2EF83D_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=NN=C(C3=C(OC)C=CC=C3)[NH]4)=O | FD96F7094CA6FA62_77CB76C7D586E2AA_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC(C)C3)C4=C(C=CC=C4)F)=O | 2762B75FD01D0603_FE58F6A22117C9E1_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(C(C)C)C3)=O | 6C297934E2181886_EA21D91CB7FE127F_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3(C)CCOCC3)=O | AB7568C8A271429D_2CBDA229C886E303_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC(=C3)C4=N[NH]C=C4)F | A3F2D54765A914C0_5C9B2072AB3A7349_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)C4=C[NH]N=C4C)F)=O | D76732899DF6197E_4F69B83E39B8F2D9_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCC3)C4CCCO4 | 1C5B7729D65EFF48_871E143C3010859C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCC3)C4CCCO4 | B16D161CD8DFB1CE_9A656E2E70BD8464_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(OCC)CCCCCC3)=O | DE363FEBC14AF99E_9A232BC93AC4B517_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC4=C3C=NC=C4)C)=O | D4C669B87AA94542_0F35B298A7481EDF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(CNCC)CC3)=O | 1152A894DD349A46_73F61ED82B35C9FC_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C=C3)C4=C(C=CC(=C4)F)F | AE57DC2FF8713C0E_3F0D9E4850E2B882_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OCC(C)C)C(C)C)=O | 2A0513A59A6BDF2F_33AD2F9D2798F6B4_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3C4CCCO4 | 038EF4DF8695F70E_8938A2D50EFDC1F8_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)C3=C(C(=C(C=C3)F)F)F | 1C96A1F2B7F85BE0_9229CAC8146F03B1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(CC(C)CN3)C)=O | 1C9780522EFD1EAC_C101E6720757BF87_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=NS3)C4=CC=CC=C4 | 7E07BF7F6C79BF7A_1C51807C1CDB2971_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@]34C[C@@H]3CN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | FF0D63ECEDE3E6D9_6541DB8A215D165B_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@]3(C)C[C@H](F)CN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | 46F41250E33777F1_D9EE95F884697DC3_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(CC[S]3(=O)=O)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | BA2D55A76C251510_D1CBB1E90B16FC66_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C7CN(C3CN(C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)C(=O)C7 | BC98C36314088BF2_0E079471AA7A99E8_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[NH]C(=N3)CC)=O | 8C03C6DB51F98D90_FD4C0BDEF64F1DAE_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C(C3CCCN3)N=C4)=O | 53AA1EA24B4CE235_D82328B9B47DEDD1_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=C[N](C)N=C3)CCCO4)=O | 3E80AF8B49806722_2DDB29B8CD400423_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=CN(C3=O)C)=O | AE0F5224DC0A00B3_D77350AA2CAB6266_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3CN(CC[N]3N=C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 070FE935A4386234_6088B87130E0F534_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)ON=C3C4CCCC4)=O | 904516E9BFEB9FCB_14857B150337C790_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4CCCC34 | 65B05C28BF143D67_6539883CD6CA2496_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC=CC(=C3)OC(C)C)=O | D3BAA240017CD179_F49AA6B7DFF5B32E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=C(C=C(C=C3)F)[N](=O)=O | EE3D68A8345229F9_E8A96399200025F8_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC(=C(C=C3)OC4=CN=CC=C4)F | 9B773D0DB94F29B3_AD668578615A349D_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CSC=N3 | 6E790B8356C02FB7_EEBC9A2C609B88F6_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC(=CC=C3)OC4CCCCC4 | 3C967B99D75F050D_0416C471E2BA49BC_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC=CC(=C3OC4CCCC4)OCC)=O | B0D618FCBA4D261E_7BAA8423BF303F12_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC=CC(=C3OC4CCCCC4)OCC)=O | CFEAF9CB4BF04FBC_11B41FEEE21A4F2A_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=C[NH]C=C3 | 52A02EB87466426A_BCE9789E4C0529B0_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C(C)[N](N=C3)C)=O | C71E67D7FCD503E2_CD6C4F571EBAE9F5_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=C(C=C3)F)OC)=O | C9F1BEAD1D0A82A1_9C2D6E9EB967E7F6_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=NN=C(C(C)C)O3)=O | C6C7449F9CF73AB5_7CAF3E77BD11CCC4_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=NC(=CO3)C)=O | FB6B50851224A363_DA530F1C713131D6_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=CC(=C3)C)C)=O | D9D0F3A54170F79C_3351DA88B5A92425_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC(=C(C(=C3)F)F)F | 2AD42B9A15F2461B_6844718E7442BE2F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC=C(C=C3)C4=CC=CC=C4 | 5FF79B0959D79A3B_C226811D4D196887_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=C(OCC)C=C3)C)=O | 7AEE2DAC689CBFBF_3EB4ECD799DD5B12_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=C[N](C=N3)C(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6 | 9658D901B3ECF569_4A2757C861F3C574_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC=C(C(N)=O)S3)=O | 186B14D1F6293D78_3C5B3BAF0F9AF9E0_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=NC(=CS3)C)=O | CAFA3D9A06349433_0B29F43CFA8CD240_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=C(C=CC=C3)[N]4C=CC=N4 | CD4959F2D14F028F_B7662EE28AEDB85A_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC(=C(C=C3)F)F | EF8DA85CF0B8093F_D300BD7E0637F830_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=C(C=C3)F)C)=O | C2EB0E9EFC3E7434_5DDDAE494E249C47_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC=C(C=C3)OC4=CC=C(C=C4)F | 20AAFAB04F983FCC_E1D34C0D53861C1B_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=NC=C[NH]3 | F99CAC1D21B34CF7_2164E12303D97286_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC=C([S](N(C(C)C)C)(=O)=O)C=C3)=O | 2D483F6EFE13902D_FEAEBF2DB0A56323_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC(=CC=C3)[N](=O)=O | 5DC6A09A18310F6E_440AE9B01B8906DB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=C[N](N=C3C5=CC4=C(C=CC=C4)O5)C6=CC=CC=C6 | AE233C0E30304DD5_B5A78EFD8415C93C_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=C[N](N=C3C5=CC4=C(C=CC=C4)OC5=O)C6=CC=CC=C6 | 7934C34760F1BEAF_6DE3091621A5F942_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=C[N](N=C3C4=CN=CC=C4)C5=CC=CC=C5 | 2CB45839B9B72F47_C6D78A574D666274_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=C(OC)C=C3)[S](=O)(=O)N4CCCCC4)=O | 38CBF57AE44AF6BA_3D871EDB5DB0D68C_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=C[N](N=C3C4=CC5=C(C=C4)OCCO5)C6=CC=CC=C6 | 937FC31DAFA271BE_177ACC0F84DFF47D_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC4=CC=C([S](NC3=C(OC)C=CC=C3)(=O)=O)C=C4)=O | AAB0F8076FFDBF9A_C7453FC24C638706_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC4=CC=C([S](NC3=CC=C(OC)C=C3)(=O)=O)C=C4)=O | E73993322FCAC2E9_396C842060DCC827_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC4=C[N](CC3=CC=CC=C3)N=C4C5=CC=CS5 | 20A99BEEE50B2F38_A71CED65881BDA8E_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C[N](N=C3C4=CC=C(C)C=C4)CC5=CC=CC=C5)=O | BB32CF2E8524734C_D625C345451C9227_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC=C(C(OC)=O)C=C3)=O | 61074B20FC71678A_476AA4A22B6CE337_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=C(C=C3)OCC#N)OC)=O | 762BC2F4425A6B50_A5FE5B654A0229E8_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=C(C=C3)O[S](=O)(=O)C4=C(C=CC(=C4)C)C)OC)=O | 8DC3D176E86086C9_441F31CE70B2CF38_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC=C(C=C3)OCC4=CC=CC=C4 | D41F1FA2FD05CBF9_65ABBB38C0E5FCF5_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=C(C=C3)OCC(C)C)OC)=O | D950673A463DED9E_B04FDDB1BA664E30_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC=C(OCC)C=C3)=O | 57BA7C2AAA6525B2_55E1AA5667B22FB2_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=C(OC)C=C3)[S](=O)(=O)N(C)C)=O | 8FBF0C1A49A38163_D99E4AD84F9FB675_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC=C(C=C3)C#N | 21F3012391C2267A_C1A452C8478A6818_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=C(OC)C=C3)[S](=O)(=O)NC(C)C)=O | 4F4526F21778E080_8104D20B51A32C32_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=C(C=C3)OC)[S](NC)(=O)=O)=O | EE6DA97BBD7CA88C_0B1A4A1EC685C03F_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=C(OCC)C=C3)OC)=O | 05B837C0FAF0AFD1_EFFFEB0458BBCEBA_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C[N](N=C3C4=CC(=C(C)C=C4)C)C5=CC=CC=C5)=O | 6465DCC8B9A46EC4_CE44D14FCEEE8BDC_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC(=C(C=C3)Br)Cl | D92DB037BEC96BBC_EA67E018EBADB912_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C[N](N=C3C4=CC(=C(C)C=C4)C)CC5=CC=CC=C5)=O | D398A029AB342D15_9A8D63BAC484D58C_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C(OC)C=CC(=C3)C)=O | 10D4697D58CA3443_CE2B6C77D46B6F2D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C(C)C=CS3)=O | 17FF4450BCAC036C_E3CAB0BE5CC63BAC_6038_UN | 24 |
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