smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[NH]C4=CC=CC(=C34)C)=O | E7A6F04D6B71D1CC_53B8577E0417C6F3_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(C(=O)C3)C4=CC5=C(C=C4)C6=C(C5)C=CC=C6 | AD79A15C9FAD7FF6_7F5C54991D432F00_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCCCC3C)=O | F8291EB13B47265B_02888B429C80E360_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[S](N4CCN(C3=CC=CC(=C3)C)CC4)(=O)=O)=O | CA12FF8451FF769D_8A5E33C6DD2F1450_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[S](=O)(=O)NC3=CC=C(C=C3)N4CCCCC4 | A22852BDF68144A2_FB7457B4F4B356B8_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCCN([S](C3=CC=C(C)C=C3)(=O)=O)C4)=O | 2897FB7D3B10FD9F_0187B6AF8D49B44A_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)C4=C(C=CC=C4)F | 7DEF56B14DE924AD_EADBD42387BA9DB3_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[S](CC)(=O)=O)=O | 4FC38945B409F0C6_22DFD19AA3E15BE2_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3[N](=O)=O)OCC4CCCO4)OC)=O | E9EB1E7C441F50C2_9D222D418CCC3BB1_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C[S](N)(=O)=O)C=C3)=O | 3F78E5078A595929_80AA061DB7D9E36B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN(C3)C(=O)C4=CC5=C(C=C4)[NH]N=C5 | 4C82FDEBBB2BC248_286CBC62959D7A87_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)N4NC(=O)C=CC4=O | 03D7E39F203373E9_BCB72C1A236B19CA_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(=C3)[N](=O)=O)[S](C)(=O)=O)=O | A9EC594304572C81_D0CFFA4BF1D48549_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)C)OC(=N3)C4=CC=CC=C4)=O | 39F4073A4331ABC8_477EC4303E985825_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCN3C(C=CC4=CC=C(C(N)=O)C=C4)=O)=O | 46AF34E55B32EC3D_072ECDB6BABF869D_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OCC3CCCO3)=O | D5DD3A99B269E981_3A4E5EF9A748DFFB_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OCC3CC3)=O | 9075DAF4766CA263_68E327C0B53CEFB6_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C4=C(CCN3)C=CC=C4)=O | 1FF4BB963FF0E7B9_ABDFE43AA00486E8_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)C(=O)N(CC#C)[S]4(=O)=O | 9F51F00E8256DC3A_05DE5F09BD517341_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)OC3=C(C=C(C=C3)F)F)=O | 7517ED2FA50C214D_4DFB6489B27AE90C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC4=NC(C3=C(SC(=C3C)C)N4)=O)=O | A420310F5354704E_98515D551F914D00_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(S3)C4=C(C=CC=C4)F | D854EFEB9F0512D5_7A6D75394D1A7397_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC3=CC(=CC=C3)F)=O | 9378C65426DDB314_1B7CF8ADC7136FDC_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)OC3=C(C=CC=C3)C#N)=O | 03B98AA6B65D308B_AA1F074F4BD369F6_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[CH]=[C]3CC[CH2]CC3 | E171CA3FFCAACAC1_AA80033091283DDC_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(COC3=C(C=C(C)C=C3)C)O4)=O | 1223DF1525DD3F2E_E63B7159B6243F43_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)C3=CC=CC=C3)=O | 923A80FCC76706C1_88AD4D422CE864B5_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(=C3)[N](=O)=O)C)=O | 91249259DEB442C2_45598D10CD8D6C5D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C[N](N=C3C4=CC=C(C=C4)F)C5=CC=CC=C5 | 85200679ECF217FC_D636DF124910D626_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC[N]3C=CN=C3 | 4E3D3E65C7B021D8_C97A1FB2E29C014E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)OCC#N | D1212BC7465A33ED_3CFC52F07BB7870A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN(C3)[S](=O)(=O)C4=CC5=C(C=C4)C=CC=C5 | 5ED3BEC5EE8D5CAF_8BFBDB3F83640F83_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)OCC4CCCCC4 | 9EA2F75D661530BE_57B95703BDB1C1BB_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=N[NH]C4=C3C=CC=C4 | 89EBB96B6F68FAD2_B046BC4CE5BBD6E6_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN3CCOC3=O | 34F172858D15616F_A1338394B2F375E7_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN5C(=O)C[N]3C(=CC4=C3C=CC=C4)C5=O | 4E929BC9BC1F2AE0_F226E9B9B369D008_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C)N=C3C4=CC=C(C=C4)[N](=O)=O)=O | 18857203FE461735_D3E902311EEF5F31_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC=CN(CC3=CC=CC=C3)C4=O | 985ABD520FE0A5C0_211679262346AF57_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3C=CC(=O)C4=C3C=CC=C4 | FB751D7E37112C54_94FE9612C1FAEE56_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(=NO4)C)C5=CC=C(OCC)C=C5)=O | 01F313DB189CF18C_CC0DB88A880CCB2B_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(=N[N]4C5=NC=CC=C5)C)C6CC6)=O | B24D194D6184725D_CA60C5E19D95918E_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=C3[S](=O)(=O)Cl)C)=O | 0D55CDED45308090_2CDAEBEF23521C67_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)[N]3C(=CC=C3C)C)=O | E46BD4913123C5A8_B1C6CCCB8F038796_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3N(CCC)CCCC3)=O | C1DC050C46C95890_128B82C706675439_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC(=O)OC4=C3C=CC(=C4)C)=O | C75D6E70F4581C95_E4682BF1F38348B6_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCOCC3)C4=CC=C(C=C4)F | 7069ED22BB991872_CADFD3BF19EB69CA_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=C(C)S3)=O | CE66D2E8C88F80FB_CC64CD59F798795B_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(ON=C3CC)N=C4)=O | C8C2337B19B0B71E_06F5709784EC55DC_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)ON=C4C5CC5 | F944A3624D38D609_02FE4ACB58752501_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5=NC3=C(C(=N[N]3C4=CC=CC=C4)C)C=C5)=O | 80148B3C55A331A6_6292CA39353B4F29_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(=NO4)C)C5=C(C=CC(=C5)F)F)=O | B524BCAC2B758DCD_912262C258E1B47B_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=N[N](C3=NC(=C4)C5CC5)C6CCCCC6 | 8ACA513C1B543FF3_F2F6EBA2EB3B4661_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3C4=CC=C(OCC(C)C)C=C4)C5=CC=CC=C5)=O | E572C441FDC79E5C_2BDA3F4E9D1CB937_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)N3CCCC3=O)=O | 45285F9CAC217A7D_B6E82BCC5B6C456E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3C5=C(N=C3C4CC4)C=CC=C5 | 77303734CF7085E7_ED28979149319DBF_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C[N](C)N=C3)=O | 28BB2D46FB052EA9_A68313A1A69BD3BE_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3CCCC3=CC=C4 | A976902511E9840C_B86870A1F34CC7E1_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C)N=C3C4=COC5=C4C=CC=C5)=O | 2F9551C1C7E68F59_9CD089DB9C9EA307_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC)C)=O | 88051580807250AD_0E6CDE0ADF774C90_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCN[S](C3=CC=C(C)C=C3)(=O)=O)=O | 9CFA5C0EE7071A32_22ECDF800DAFB0C3_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C([N]3CC)C=CC=C4)=O | 44414F3425840124_3B943529776E117F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C[N]3CC4=CC=CS4 | 56EEE221A8C27520_B0941364C90B25AF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3OCCOC3=CC(=C4)[S](=O)(=O)Cl | B1DAB3C3FC5B2C93_0FBE7B28A7133E3E_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)OC)=O | 9B108DAD3CB3F1C8_EEC209C3779761D2_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSCCC(C)C)=O | 7EB2F5BC8EEA9E87_7BE15B3D049B7C1B_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COCCCCC)=O | 43F4016DD8FB83D6_B19E6E78A6E31862_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OCC=C)=O | D5EEE74ACDF43674_35E8B60544778013_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCC3=CC=C(C)C=C3)=O | C9E1EDB6D2D38CD2_DB1EE0C32B025145_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCCN3C(=O)C4=CC5=C(C=C4)C=N[NH]5 | A30EF815A761E2FE_AFEDA1FDA543ECD7_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN3C(=O)CC4=CC=CS4 | D0EA60D0A3E7E12C_A18F9CC48D944F6A_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(C(C)(C)C)S3)=O | FB5B8FE4C991E5B1_9A03B48E142F6855_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN(C3)[S](=O)(=O)C4=CC=C(C=C4)[N](=O)=O | D19AE0FA684F3994_D82B6ABD4A006E77_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)[N](N=N3)C4=CC=C(C=C4)C)=O | 0AAD66D072081623_76D1D6BFEB859670_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)[N](N=N3)C4=CC=CC=C4)=O | 738497D44C3B2A0A_50D3182FD05722EB_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(=NO4)C)C5=C(OC)C=CC=C5)=O | 2E62B4C183BA380E_D40AD79C9E5D2CBF_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(CC)S3)=O | B7ABC7FAF34F83E0_C13FE1098D8567CF_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3C=C(C)C=N3)=O | B39520D330FEA126_C37A4BF2B15E6AB0_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3C(=C(C)SC3=O)C)=O | 98EEE9932E3E9535_D5495A4714A11677_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COCC3=CC=CO3 | 4195F82D5B49D386_CE2FCD809402675A_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=C3)C4=CSC(=N4)C)=O | E1AE0EDED21A9F3B_5EC80F3D03F3456D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[NH]C=C3C5=CC4=C(C=C(OC)C=C4)C=C5)=O | B9C0B33F3C23F1FD_6E5045DC40E4C42D_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)C(=O)N4CCOCC4 | 74A9AE0A184F000D_78524F045301E967_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=C3C5=C4C=CC=CC4=CC=C5)C6=CC=CC=C6 | C61D569C12149110_C022D0ED10943651_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=C(S3)[S](=O)(=O)N)=O | DA4216BC87E0B500_71F1A3A57EA8142C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=NC=CC=C3 | C7D3B3CEE57FF27C_F92F3612C8AFE237_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCC3=CC=C(OC)C=C3)=O | A1E62F1A05195F37_9C5ADDF0206DA0CB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)[N]4N=CC=C4C5=CC=C(C=C5)F | 77C8E3657E589110_2285008DECF724BC_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC4=NC3=C(C(NC(N3C)=O)=O)[NH]4)=O | 08813BB08E59347D_9EF30273A86D8FAD_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC=C(OC(C)C)C=C3)=O | F0A3469981FA5389_24AB5E0131C577C6_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N(C)C)C3=CC=CC=C3)=O | 15194E8BE8003C0D_07614304ECE73468_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)CCC3=CC=CC=C3)=O | 5AEE70898FE8F988_9CE57CF53705D010_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=C(OC)C=CC=C3)CCOCC4)=O | 8A920C19DC48AC54_100527EAB6129F42_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC=C3)SCC)=O | 2E40BBDFC8720F08_E84EEAE7FE46961A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](CCOC)C4=C3C=CC=C4)=O | B1B4BFDD89A4A52E_2C766FA8DF6E5ABC_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)(C)C3=CC=CC=C3)=O | 54BD39DF7B673841_FDE73CD1D7FD344B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CS3)C4=CC=C(C=C4)F | 074DFAA7E00507AC_A9603B88A1B44818_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(N(CCCC)CC)C=C3)=O | 6E21E38335B39862_49493847CF81F976_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(N(CCCC)C)C=C3)=O | 01FC469505AB28B9_C497432A6B30258A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCSC3=NC=C[N]3C)=O | 93B124F66390F7C0_3BBDE8E7A4F83228_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C(C)CCC3=CC=CC=C3)=O | 9CE6F5C33B3B42D9_9A0A65FCD62C07A6_6038_UN | 27 |
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