smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3N(C)CCCC3)=O | 8FA7CEF9E2FEA716_4A6A78AC22B764D1_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](C(C)(C)C)N=C3)C4=CC=CC=C4)=O | EA6F357D9BFEF955_5700EFE432F0DF1D_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3(C(OCC)=O)CCC3)=O | 4AA2E7F08522C41A_4706A7C52BE173C1_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C4=CC(=C(C=C4)Br)Cl | 1F8690843987BA75_BA3C1FE1A996D586_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=NC(=C3F)F)F)F | D5BCA77762077B84_0AB419799A558D45_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](CC)N=C3C4=C[N](N=C4)C)=O | 325FD71A798D8F7F_7C6DEBF9990735EE_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)OCCC3)=O | 70F99386AAD26239_E029851229CE3A5F_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[S](CC)=O)=O | 10CD7D85AB7C2FBA_7D5D6EFB160B6EE4_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)C=CC3=CC(=C(C=C3)F)F | A4FD07F7B193D98B_141A0CCC6304918A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC4=C3C=C(OC)C=C4)=O | B9848F52D5C2BDDE_2877F837BB34EF7F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3F)[S](NC)(=O)=O)F)=O | A3878396D2E5F7E0_26F75DC5F6F8E20E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC)=CC3=CC=CC=C3)=O | C91DEE5852508A3B_60A8B128ED8F4CAE_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=N3)CC4=CC=C(C=C4)F)=O | 09E18F08F6D7B4C5_805B6CDAC2C17F6C_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3CCC(OC)CC3)F)=O | 029D31B87767886C_8EA3809AF00135F7_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCOC3C(C)C)=O | 5A3239B5A66A7541_F1B2B3B973AAA55F_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](C(C)C)N=C3)C4=CC=CC=C4)=O | D408CCB8F4F98A79_E8E82250BDE1B760_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=C(C)C=CC=C3)CCCC4)=O | 42444481E2801937_1CAD77AD959D1C28_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=C(C)C=CC=C3)CCC4)=O | 7978F3339301E96D_B8785B2011E3A482_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(O3)CC4CC4)=O | 950FB6F3EED69C0F_330DB09A13FB979E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](C)N=C3)[S](=O)(=O)C)=O | FAE2D51F7588DCE6_A95CDDFAB732F955_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H](C3=CC=C(CC(C)C)C=C3)C)=O | 0748A59E943F634D_280DD580B1EBD32B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCC)N=CC=C3C)=O | 0FE576370642FA3F_CF55ACB2813BDCFF_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C4[N]3N=C(OC)C=C4)C)=O | 395AEE505E8C98FF_74AF02F4A9882474_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCCOC)C=C(C=C3)OC)=O | 7FC8A5988414DF8A_88CCBAF10E1B743E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(OC)C=C3)OCC4CC4)=O | EB28A9E753086C23_6A230F5FFC29CFA1_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(OC)C=C3)OC(C)C)=O | FDE00B2BD75583A9_59BD8A490A313C08_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC(OC)=O)(C)C)=O | 1A853413C0678F49_94EA2B0D92253CED_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)N(C3=O)C)Br)=O | 9528895D0D912AF7_02E077039D36A7D7_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(N(C)C(CO3)=O)C4=CC=CC=C4)=O | 7DB34DE883BCFF43_1040D0ABB6A726BD_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)C=C3[N](=O)=O)F)=O | EC709C32A86504E7_90712E62B860AA61_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN3[S](=O)(=O)C4=CC5=C(C=C4)OCCO5 | 20996270D5CADF53_BFF0C08C680D699E_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C#CC)=O | DEF4EF4FDCFDBC11_15543526BB5E7993_6038_UN | 19 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(N)N=CC=C3)=O | FE57DFADCCBCCCF3_46C6D0D1F048948C_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(OC(C)C3=CC=CC=C3)C=C4)=O | 25EDB6886C678C47_9399DC0FA089AB53_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC=CC(=C3)OCCOC)=O | D33212DED2754B3A_B839DECDF3621B93_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=CC3CC3)C#N | A2585C3CAEB73902_7C0DF6903C2B57FC_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C(=NC4=C3C=C(C=C4)F)C5=CC=CC=C5)=O | AD6781673C632F07_0F6CA2BFB840E7CA_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([S](CCCC)(=O)=O)C=C3)=O | F3A24E5DA247AAE5_C5F8032D1979F9B7_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=C(OC(C)C)C=C3)=O | 9C5D795B8EE11757_12DEB7537D1CB743_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OC4=C3C=CC=CC3=CC=C4)=O | 868BEEB76EED8D91_5E88D69F62F79FCD_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=C(C=N3)OCC4CC4)F | 4406C34C21A1BC23_ADFE30BF36A9732F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5=CC4=C([N](C3=C(C=CC(=C3)C)C)C=N4)C=C5)=O | BCDF07FD1F85D2DB_094E29477F4EA588_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CC(OCC)C3)=O | 9B883E9EE3AA8BB2_04B431B35FD16C1F_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C(CC(C)C)O3)C)=O | F80446264AE175C1_9548F75107635B4C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NSC(=C3)C)=O | 356E17A39363B8FF_FB73F997AB08C3B4_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC#C | 12EDD3D82C9F88C3_3BBBC247687926C9_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(O)=O)=O | B7B21727022315FA_EF84656EF1847A61_6038_DP | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCC3OC)=O | 9F502B99AFAE6EE6_414CECC38FEDFFC3_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCC4(CC3)OCCO4 | B72970FE940AB79F_0D8D7C6E19A7D83C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3(C)CC3)=O | 513B7FC16769DFE3_676D758F0EDEE4B6_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C(C3=CC(=C(OC)C=C3)OC)S4)=O | 42759EB23007259F_883F169FCAEFE88A_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(C=C3)[NH]C(=N4)OCC)=O | 1A89BCF557786AD8_3E33E1BC8E7FDE62_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(N(C)C(C3)=O)C4=C([N](N=C4)C)C)=O | 6AF1CC244F5355D4_5A1CB9E8AAF4208D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CC(O)C3)=O | 18C9DC3F74BA9F0D_7A20C597E6FF64F4_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CCC(C(OC)=O)(CC3)C4)=O | 1276021C69D65CB0_A305E351B1018EA7_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C([S](C3=CC=C(OC)C=C3)(=O)=O)C=C4)=O | 7FD9676C302D9175_9E425FF32121BCAC_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCOC3CC)=O | 17689EA890CBC975_94B4FE33225C386B_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OC)C=C3)C4CC4)=O | A106C326A3E6A352_9601470D0C7CA816_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)C=NO3)=O | D775405A41EF5E3A_EE9E094356593590_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3N=C(C)C(=C3)C4=CC=CC=C4)=O | 7FAF49495E8ABD49_E3A17ACF26D3DAF0_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5CCN(C4=NN=C(SC3=CC=C(C(C)C)C=C3)C=C4)CC5)=O | 0F3D60F6CEDC78F8_30B81F0B9A2A6488_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)C=CCC4 | FE1E6B0F6AA3A5DB_A15FE8B42296C834_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCCN3)CC=C)=O | D12D847E33A2CDE0_63F1066AE6C3823E_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(OC(C)=O)CC3)=O | 7B0139FD691D36AB_686780E56919347B_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=COC(=C3)C(C)=O)=O | 5A9410F025A8D63C_96F38BB3637FF194_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C[C@H](OC)CN3)=O | 0600652B68B724AB_1D761EF5CDBDAA9B_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=C(C=C3)[N](=O)=O)=O | 86099B761FB6DF19_271E8B3D007454F4_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(=C3F)C)[N](=O)=O)=O | 56F2DDC27B4EFBD5_4641B52C2AF7BFA7_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](C(CC)CC)N=C3)CC)=O | DFDC798D6F040B5F_7CDE81DA0C0527F4_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC(C)=O)CCC3)=O | 961CAE3754C80B74_1C35A13280542F6D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC(=C3)[N](=O)=O)Br)F | C9394F19EF7A7028_760A3207636F5D4A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=NC3=C(N=CC=C3)S4 | 3EC4EA2BB42907F4_E28051B7CE2B8DB3_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(N(C)C(C3)=O)C4=CC(=C(C=C4)Cl)Cl)=O | C6ED0FD96E819601_89D02993CFB41412_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3[N](C)N=N4)=O | ADC7CEF8390445EF_057105DBDE6198C3_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C([N](CC3=CC=C(CC)C=C3)N=N4)C)=O | F24D1BB039819C95_1D8D0B38222DFF77_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](C(CC)C)N=C3)C)=O | E70BD69D37BD77AF_0FEAC205C0BDEE07_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3CCCCCC#C3 | 22F93A4872062F01_398AD1DD349E753D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](CC)N=C3)C4=CC=CC=C4)=O | 380BBD50D66FBC3B_C1FC0A211191B581_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)C=CC3=CC=C(C=C3)F | F2846ED20C1E3E18_CD6274B71BD59CE5_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=C(C=C3)[N]4C=CN=C4)=O | 4FC5DC8BEC04D406_9ACE3A189D9D0792_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3N(CCCC3)C4CCCC4 | 2BCD34EBDDD7CDFD_9046FE37126AAF2B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C(C)=O)C3=CC=CC=C3)=O | 78675F8AC56C1DC6_D9A2D7B49C1B7F71_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CN(C)C)=C)=O | 225C10F1DB01980E_AC9DE3FED6ACA073_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CC(C)C4=C3C=CC=C4C)=O | 7D082DA8424FE4B2_AF9B3A5AB462CFAD_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(OC)C=C3)OC4CCCCC4)=O | D163164DE5F6AEA6_31210DC188C7F85B_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC[N]3C(=CC=C3C)C)=O | C8B62C152B097EE5_5CE2F51E2C7B1951_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC#N)=O | 3FB1E3C659D37D09_C29B4FB9BFDD8871_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3(CCC3)C#N | F6F81731C2C6E6A2_B324F1F4D96FFDD5_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C[NH]C4=C3C=CN=C4 | 2BE2F2EFF3681B86_3E8FE87475AF114D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(C)[N]3C)=O | C24206044CCC83AA_B6287B68C5248B4D_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)[S](=O)(=O)N)OC)=O | 9619ED4169005CE3_9876932AFACCF11D_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=C(C=CC=N3)F)=O | F7C637FE98CD8369_AAAAEF2FEFFA1B38_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CSCC)C=CC=C3)=O | C0401BA2094E0213_A48EC500F4DB3725_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=NN=C(N)[NH]3)=O | F7820B9FA84EFBE6_23F327D9328FB3E1_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C[N]3CCC)=O | BE3C4E068D935017_F5FC76799BBB9D1D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C(=CC=C3)Cl)Cl | F161DB08B4716876_12D9A1F0E712B4A3_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC=C3)C)=O | B73B259483922FA7_E9DF4E4711459523_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=CC=C3)F | 9C2B124911718C3B_80499E80CF930E67_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCC4=C3N=C[NH]4 | 00C2B1AFA11F5E80_4BF222CF970C24F3_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)ON=C3C4=CC=CC=C4)=O | C99C271641DBA0CF_5594025AE3F7DD35_6038_UN | 29 |
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