smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC(=O)N(N3)C4=CC=C(C=C4)F | 168E2E67A57836F9_49F0A9C3A3D9F1D7_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4=C(C=CC=C4)C#N | 09E19D108BAAA8E6_16116F0B3A1A5D75_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CN(CC)C(CC3)=O)=O | C64E37DAE9739B09_023BEE152B83B8B4_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CC(=C3C#N)F)[NH]4 | 1D9058BFFC4FD435_F1983AA74B96509C_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC(=O)N(N3)C4=CC=CC=C4 | 967C18BD1170BD65_8361011CBFF3018F_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC(=O)N(N3)C4=NC=CC=C4 | D4C2D414AF4D3B31_4C20FFEC91C01DA5_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CC[Si](C)(C)CC3)=O | 79A59C1743ECE00C_4DF0B1A252B0C1E4_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=C(C)C=C(C=C3)F)CC4)=O | B2308E2EFD4D66D5_4073825B2C29D32A_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=CC=N[N]3C=C4 | 340573A2B9800963_CE0322359CC5F6E6_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C4CC(C)CC[N]34)=O | 9C63340360A5A2E3_52CEC0DC80DF9BC3_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)N=C3)C#N)=O | 66DE2D9400D8470B_7400DBDCB952F854_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]C(=C3)C4=CC=CC=C4 | 5E67AA391BD807A7_8B791F475D8A2F60_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3C=C(N=C3)[N](=O)=O | 7749AF3CE3F1B05F_43D2778C349E7FB4_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=C(C=CC(=C3)OC)[NH]4)C)=O | 0F71D9749DA3659C_84AAD0BD99F7953F_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=NC=C3)[NH]4 | D49F6F173A2DCA8D_FBFA52DCAC88234A_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3CCC=CC3 | 2B1A82F8F60AC036_6B5FAE60BFCB050B_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C)C=CC(=C3[NH]4)F)=O | 2D67D36017183840_750461FD4057320C_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C5=CC3=C(C=CC=C3C4CC4)[NH]5 | 5209EB2210CC39DC_97ECD6DE243EA6F7_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CCN(CC3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | 54772071E159E8FE_5BFFEB061512860A_6038_UN | 42 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3OC(=N4)N)=O | 664FD27B0CD3FEEB_937A54C221275650_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=C3)C4=CC5=C(C=C4)OCC5 | 70EBAC793BE02266_FF387B418E3825CF_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C4=C3C=CC=N4)C)C)=O | 299C6F2B0E261615_1134798675334957_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3F)C4CC4 | 78F27ABD1F7E1474_3EB63BE0C4A9E92F_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C(N=C3N=CC=CC3=C4)C5CC5 | 8C592F366AE13509_8863A59D0A3F1B35_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C5CC3(CC34CCC4)C5 | B445CDDD1658734F_B8F38337925E67A8_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(N)N=C3)=O | 1B2B76994D8C8C88_480F592760FD59CA_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3(CCCC3)N(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | D0FA70270ECA96B6_07A89C53E39FB8BA_6038_UN | 45 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(CC)(C)COC)=O | D772F107D4BA17FD_133B45CAD0AEEA4A_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3CC[S](=O)(=O)CC3)=O | 9B2E67DD2D1C781D_BC5D3F3AEF17CA5B_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC3C4=CC=C(C=C4)C#C | B16B680E75B9E6CA_9F09A9086A408DD3_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(NC3=O)C4=NC=CS4 | F63785AA6DECE6DD_8A47124BBA98B500_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3CNC4C3NCCC4)=O | 6CEE16FD7D925137_1A9CD5E5600195AA_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(N=C3)N4CCOCC4 | B404CCD5E7B77817_ED62F8691ABB1062_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCCC(=O)C3 | 61D19C7A24646A1F_DB86CC5798D373DA_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C(=CC=C3)[N](=O)=O)F | 371D174D00A7A16F_D95CF0F0A6D32F77_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NO3)C4CNC4)=O | B45AB4566FC605D4_43A50C3CE1CC4ECA_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3CCCC3C4 | 0733041EE3E7B423_EC116B92583EA298_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCC(C)(C)F)=O | 3491C871006242B7_5E03F3B847A4AA44_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(CC3=CC=C(C(C)(C)C)C=C3)=O)=O | F4D685081C67D0C2_FD6C6A6AB48C1D2C_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NO3)C4CCOCC4 | 96FE6C1E998B93B9_2AD9847CEFE54656_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCC3)C4=CC(=C(C=C4)Cl)F | 43E184E2FD718C30_7ECE369D8038A1F4_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCCF | D42956C4E49AE790_A6611898C5697906_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=C3)C4=C(C=CC(=C4)F)F | 4CE36106870FFF15_BB3D594A79ED5E18_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC(C)(C)CC3=CC=CC=C3)=O | B131E275FB2768CC_2B244A85846555C2_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC(=C(C=C3)OC)OCC)=O | 18ADDCB2D651E1F4_5538722778C17F30_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NO3)C4=C(C=C(C=C4)F)F | A0EB727B15127E97_C9A5632A1C8EDC19_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=C(C)C(=CC=C3)F)CC4)=O | FD47AD5FA0E86499_9678B67FA4008214_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=C(C)C=CC(=C3)F)CC4)=O | AD81F6CEA5A614F9_07901DE1D4CC918B_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=CC(=CC=C3)C#C | 231F2033E5B4CAAC_A0BE9242E3EA4257_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4(CC3CCCCC3)CCCCC4 | 1B3B71101AEFB495_BDC7CB8DF0B67336_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCCCCN(C)C)=O | B55CC3029848B68C_3DC42B79A3305FD7_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(OC)CCSC)=O | 7E88307DBA212F3A_1ECCD70A9AE6D5F0_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC(C)C3=CC(=C(C=C3)F)F)=O | 51DA6A8189A9EEC2_77774ED5A932733E_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(CC)C3=CC4=C(C=C3)OCO4)=O | 7F3CEF1385F7BBF3_C10C98B10F445C35_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=C(C(=C(C=C3)F)F)F | F3696D7B88312A5E_48430A4FEAAED623_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4(CC3CCCC3)CCCC4 | DAC73F9F7D7BB139_F5DAE319C38213FF_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CS3)C(OC)=O)=O | 395634AB4962ED91_8149E271EF568888_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NO3)C4(C)COC4)=O | 679B43919E5DE7C0_6E206FAF695B3D49_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCCCC(OC)(C)C)=O | 87C115205A3CA51D_FE6EC9BFBD1D3352_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CC3C4=C[N](C(C)C)N=C4)=O | 2FBB3D04E68E7DD7_EBB646B867AF8ABD_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CC3C4CCCNC4)=O | 0464B713E4D3D91D_BF63ED55327EFEAE_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NO3)C4CCC4 | 7B06C58998107420_D9BF9575AA8E1ECA_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3CCC(CN3)(C)C)=O | D9B6BBAF8E70869C_CDABF6AA8024CC5D_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=C3)C4CCOCC4 | C3592B632F20B701_06C56CA280FCC97D_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NO3)C4=C(C=C(C=C4F)F)F | 343D7E8BA7C05ED2_A3E49C433BA37787_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3C4=CN=C(C=C4)F | FBE9ECC131AEBE20_E3D2CED3693B9EC4_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)C3=CC=C(C=C3)C#N)=O | 86A5BC9A12505E4E_B7F27D59FC31B641_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCOCC3)C4=N[NH]C=C4 | 3F5F4B65555BEC8D_1E90BAB8ED34C79C_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=C(N=CC=C3)F)=O | 37A90CADD7596459_848BC7BE5B079B16_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=C(C=C(C(=C3)F)F)[N](=O)=O | 68C008273FE84077_BF09259B0BFECD93_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(CC(OC)=O)CC3)=O | E11E99EC92F99FE6_773ED6B262121AA3_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=CC(=C3)OCCCOC)=O | F50D830F0935BECF_A37664AD4EB8C5FB_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C5=CC4=C(C=C3OCCOC3=C4)[NH]5 | 3EA55F62AE7062D2_C3DC9C11587124E3_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=C3)C4=C(C=C(C=C4F)F)F | C65FC22D5E9E20A3_7DA6064B95BD2585_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3C4=CC(=C(C=C4)F)OC)=O | 74284868075D7902_1C715F24DD409903_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3COC)=O | 872BB560F222294F_01541AC9D77F671E_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(NO)CC3=CC=CC=C3)=O | 16B75B313E7BC94F_8CA0D4233CE1C555_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)N4N=CCC4=O | 5E63906F42C0779D_2E355D7CDE3F9079_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C([NH]3)C=C(C=C4)C)=O | 69BDB1A1D2FE91AF_242866BDCBC4A82D_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C4CCC34 | F614AABEB3EB0A80_5D0AA77011991592_6038_UN | 23 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C[N]3C(C)C)=O | 4D3A11E3D76520D8_EA9CBE05CA2415FD_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCC3)CN4C5CCC(C4)C5 | 6DB8120374326139_3C168FE26CA68BAE_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C34CC(C(OCC)=O)(C3)C(O4)(C)C)=O | 2B8579C2B9ECAD10_E177BA98EDDAB8B5_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC7(CN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)CCOCC7 | 782DA82C4C7C4765_AFBBF7A0B62D99C3_6038_UN | 45 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3SN=CC3=CC=C4 | 2D30AD8E33331810_19423C00781A1F54_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CCC)N=CO3)=O | D8BF06B4748DA53C_882F178B732B5656_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)[NH]C(=N4)C5=CC6=C(C=C5)C=CC=C6 | 024D06349D42BCBD_E27C7355A0437BF9_6038_UN | 37 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=C(N=C3)N)C)=O | A1E7013FB2E02697_9B5A9F443BDCCA11_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)N=CN=C3C)=O | 66CE71C26EC700F9_4E72F26E00EB2461_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCN(CCCCC)C)=O | A11A33EA97B0AE2F_E2B9813B56F29A4E_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(C(OC)=O)S3)[NH]4)=O | ADEEBE9AEC8C763F_0C0BB7897DDFF095_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(C(OC)=O)C=C3C)[NH]4)=O | 1B7D553DB1298153_247D52D86261BA84_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C]4(C(OCC)=O)C[C]3(C[CH2]C3)C4)=O | CF6456196A8548D4_D720218EC2322ADB_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C([N]3C)C=CS4)=O | EA16924FF93B6FCE_8AD863B42E246087_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)C)N=C(S3)C4=NN=C[NH]4)=O | A0C0795DC2B572C0_B072347066305C50_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC(=O)C3=C(C=C(C=C3)F)F | 214714F19497A75F_2660D3F0FF6B3A58_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=CC4=CN=N[N]34 | EA7C97F0BE38E533_D0F461F7E06ED6B5_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC4=NC3=C(C=CC=C3)[NH]4 | 691F3F2AED59FDE1_8A44240DDA871846_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=NC3=C(C)C=N[N]3C=C4)=O | 0C7EAF9878B77746_EB07F6B8737B4AC0_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3(CCNCC3)C4)=O | BAE810A9610CCEFE_86B8602E1A4966BA_6038_DP | 27 |
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