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(COC)CC=CC3)=O | 8E693CAB79F0F018_6DCA147641351D0E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C(OC3=C[N](CC)N=C3)C=N4)=O | 2D21235A3C963137_46BF36294D3A68CF_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=C[NH]C3=NC=C4 | B06BBD37D09547F6_AC6D4C8FC300F256_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CC(=O)C3 | 76DAAECFD2A0F97D_9D625503BA0E22A8_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[C@@H]3C[C@H](CN3)F)=O | 02EEF615E9BD8A75_8EBCA881BEBDAC4B_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=N[N]3C=C | 754F2E2B78C59737_4E5B6A3A1B181815_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=NN=C4[N]3CCOC4 | D6252304A5EAA0D7_B0DFABECCD71E52D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](CC)C=N3)=O | 167166B474C5E80B_77AD41245C644FD8_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3=C(N=C(OC)C=C3)N4)=O | 8A5278E468FC1FD2_2A7FC1488A8829BA_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4(CC3=CC=C(C=C3)F)CCCO4 | 64D164B35FFB47A5_79AD7C9DDB3E57E2_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(CN(C)C3)C=C4)=O | 22230599C028434B_A83DAB7AEC541389_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC4=C(C3(C)C)C=CC=C4)=O | 448439E406A50C6A_67D666D6FB7D54C1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)N7N=C(CC4=CC=CC=C4)C(=CC5=CC=C(O5)C6=C(C=CC=C6)F)C7=O | 2AF40C913C18305A_239FB6D887DABD87_6038_UN | 48 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]4[C@H]3C[C@H]3CN4C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | F9477C747454E44F_A98439293A5DB856_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3N=NN=C3C4CC4 | 678EDCE3ACAFB63E_85C1BB34C9BD7CC8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(CCC)[NH]3)=O | 5AC7AB74FF7E575C_40ECEAAF64D0E160_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CC(O)C34CCC4)=O | 75BEDAAADF583D6C_8DCEE825A9E66E5F_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3[C@H]4C[C@@]3(CC4)C5=CSC=N5 | BB8DB33D4BF7E2E8_94EA0295DC7EACA6_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=NN(C3=CC=C(C(C)C)C=C3)C(CC4)=O)=O | DABB8F524FB29909_2A219E943F8792E5_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3N=NC(=N3)C4CC4 | C10225A685A7E294_6DD3A615EB060B13_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3OCCC3=CC(=C4)OC)=O | 8A1775522339D3A6_DD6D7FFA019BCD8B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C4C(=NC=C3)N=CC=N4 | 40FFB0B2473788FD_8E0A06D9333B734E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H](CC)C3=CC(=C(C(=C3)OC)OC)OC)=O | F69F89AD32E64B9C_D50012400471437E_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=NN=C4[N]3CCCC4 | 9F4747FA52C29015_3C71ACA98EF4537C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)N3CCC3)=O | 410E5FA90DBBB8C4_823DD1E75303F6EF_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NNC3=O)C)=O | 3B9DD0A739770A11_66A165DFA3F4FA57_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC=C3 | 6ED32F20316EDA79_B78BF43EE6C505D2_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(N[S](=O)(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4 | 9EB6BF197C33270E_BCF4FA94F8FCCB00_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=C3)CN4CCC(CC4)N=[N]#N | 513B7ACE6D594C9C_691D731CB03BEBBF_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN(C(=O)CC3)C4=CC(=C(C=C4)Cl)Cl | 5919239A130B1CC0_022B0E628704B3F1_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(CCC(OC)=O)C=C3)=O | 7F5D555EE57D5518_79F5930FECC34B76_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC4=C3C(=CC(=C4)F)F | 9FBE76E9624069DB_190619395D2BD0B7_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)SCC4=CC=CC=C4 | D683BCB8167B381B_FDC0B05FBD5D6CD0_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(N=C3)C4CCOCC4 | EFB5EB1290C21AF8_DD06C4ADCB7F99F7_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C(OC)(CF)OC)C=C3)=O | 558C4125B9CBA7C2_EC89FEAEA355F96F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(S3)SC(=C4)C(OC)=O)=O | F56405E6544B117E_2505F7E63F2F4BBD_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)N=C([NH]4)C5=CC=CC=C5 | 8F39CF62C41C854B_624ADEA8B3828903_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(CCC(O)=O)OC3)=O | 344E7E84DBC0F5A6_A953FC234E54B160_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)[S](C=C4)(=O)=O | AE109BBF4E1E4ADB_6223671CAA7E1E36_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C(=C3C(OC)=O)C)=O | 21FB1F42A8707ADE_70CE3546FBB6D612_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCC)[S](=O)(=O)N)=O | 799A154E4BD671CE_BA13EB5CF65BFD5B_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC[N]3C=NN=C3CC4 | 12EE09F89D9F28D2_BC4F9525BED9C9F1_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CC=C3)C4 | 51F2ABCF2219F853_9F2C3F9779660BC5_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(SC)CCC3)=O | 5A958DD05A8D8EEB_24BEF2993BB8924D_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3N(CCC3)C4CC4 | 3A720254773FF142_69706B2017728F4D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CCC(C(OC)=O)(CC3)CC4)=O | 3751A0791169169A_E750F059CBA8C029_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3COCCN3)=O | B5AAAFF079CCFA69_C80F45B4C7FF1C33_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]5C[C@@H]45 | B6276DE5FAC19BBE_C38BF01FAAB6BD2D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C(C=C3)C4=C[NH]N=C4 | D758618037EAD0FB_5122B2B82C8A9937_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCC3)C4=CC(=C(C=C4)F)C#N | 07658B1ED588484A_D02AB204A11481D7_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=C(Cl)S3)Cl | 9E536D8D2DAF74A6_7BE2EC044FA01354_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](CC(C)C)N=C3)C4=CC=CC=C4)=O | 864BDBD5F121E501_E559C99A5C5040B3_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC=CC(=C3F)OC)=O | D7ED65C5001EC704_9995FAF60297A237_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(N)N=C3N=CC=CC3=C4)=O | 93A94A2B7AFC0225_7F9A8103A7ADFCD7_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(CCCC)CC3)=O | 9736B58713F97D63_3F53A605187143C6_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CS3)Br)Br | AAB0554EE3C101DA_BAAF708316B9D8DF_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=N[N]3C=CC=CC3=C4 | 5B31C725675741C4_4F747DD2D672F618_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CSC3 | 5AFEA199D566D8C8_5F3DC19A27646CA4_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CN(CCC)CCC3)=O | 64A379057BEF7A64_56A49C24901D5171_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=C)C3=C(C=CC=C3)F | 1A1E171CBFE4A995_EBFE1B7EA9EB2B72_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=C[NH]3)S4 | 2813EBDF918B1FC4_0FD43573FB3F6D24_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=C3)C4=C(C=CC=C4)[N](=O)=O | 70D84FFE1C5D7AE4_223B6DAD65D38B4E_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CC[C@@H](O3)C4=CC=CC=C4 | 88AF951C7089887A_C1F8D5E0475E2332_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(N[S](C)(=O)=O)C=C3)=O | 7B124F667AEBE71B_90E52AA818300C3B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CC=CC3)=O | 3D2175E13EF1749C_E1E80FA3377C3733_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC(=C(OC)C=C3C)OC)=O | 6FE9E7FCF02BED08_8A07C412FC7B6BBB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CN=CC=C3 | D067BBA7DC01DF2C_A203E0F8A2259637_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC=C(C=C3)OCC4=CN=CC=C4 | 084469806D07F279_1D7D93D9EB7497F3_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=NC=CC(=C3)OC)=O | 738108130E3197E2_D9CDCD909FA37036_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C(C(OC)(C)C)S3)C)=O | F940DA59B7521CB1_D63E10E7F4355BCA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)[N](C=C3)C)=O | 5BBEBD816B814E82_308AB3B54BFF324A_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(OCC)CCOCC3)=O | EF2E3263F7214FE6_988B713BA96D09F4_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC(=NO3)C)CC4)=O | 0681AD91F3DF5382_02DBFCD50148C042_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CC[C@H](C3)C4=CC=CC=C4 | 42FE4A24059D8556_90E8E379615F1650_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCC(OC)CC3)C)=O | D9B6CD43DB8470E3_13A892A129B3A2C5_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC[N]4C3=C(C=C(C)C=C3)C=C4)=O | AE4046BB42A317EE_18F0BE70DEA2D5B3_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=C(C(=C3)F)F)C(=O)C4=CC=CC=C4 | 97F62769F675F634_37C30BCB0DF6E8DD_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C(C)=O)OC4=C3C=CC(=C4)C)=O | 5F829ADBD3A45ED3_DDE28B1DFBB80BAE_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=N3)C)=O | 4F771B0264CB2B61_B3902146E3181FD3_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CN=C(CC3CC3)S4 | 223F06066670CA85_856529F55DC5CC4D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CN(C)C(CN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O)=O | 30CC62768B3B986F_BD1980E7F29BA509_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC(C)(C)C)C=CC=C3)=O | B1976AF5ED723AE9_B4CE5504CC3E1462_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(C3=CC(=C(OCC)C=C3)F)=O)=O | 3692DF04718FEBC6_E250122EA2B1FD87_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3CNC3)=O | B9D9461AA8B73580_543542A7C6C112EC_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(SC3=CC=CC=C3)C4=CC=CC=C4 | 96EED94184ED29BA_5448368BC66B8F47_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCC3=CC=C(C=C3)F | 5FA9FABDA276ADA6_765A756DED1FC619_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)NN5C(=O)C4CC=CCC4C5=O | AA198FFBD3160203_A6E08A80D30DF928_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(=NO3)C4=CN=CC=C4 | C7790A261213C03A_02971DA2B8296D5B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=NC(=N3)[S](=O)(=O)C)=O | 443A45DF6894A925_C0A2BCA090E980CC_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(CC3=CC=CC(=C3)OC)CCCCC4)=O | 23E4B076C0D3EBF8_B5315DDAC1712D85_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)N=[S](C)(=O)C)=O | AA4B917FE835308C_88254EA7A3431C19_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC3N4CC(C)OCC4)=O | 9F57D8FCD926726C_D39E9E7FF1B03707_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=C(C(=C3)[N](=O)=O)F)F)F | C68F3D54036323DC_597786B529832966_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=CC=C[N]3C=N4 | 7552FD95C9131C5D_65BE342AF5E2DD78_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC4=C3CCC(C)(C)C4)=O | 0F658F59E6DF3F92_386BD2D512405A8C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C([N](N=C3C)C4=CC=CC=C4)C)=O | F662DA1E6D004392_090F0FCE33BA3A50_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC=C(CC)C=C3)=O | 5876BBBF528C853C_AB567AE2DF322628_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C[N](N=C3C4=CC=C(C)O4)C5=CC=CC=C5)=O | 7B5FFD6609899218_1567E39DAD0DB468_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3CCNCC3)=O | B6F51792C60F6AA3_7D626CAC2AEE7441_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3N=C(C)C=C([N]3C=C4)C)=O | 8E295775DCEAD06A_F3819F8A8E0D4F13_6038_UN | 27 |
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