smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCOC(C)=O)=O | B89DDCBB3C24A2D2_66C23E328B16A0DD_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN(C(=O)CC3)C4=CC(=CC=C4)F | 0F78A03E272D9EE5_AAEAA9CF0B5DDEB1_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C(S3)C4=CC=CC=C4 | 2EFD6408836E8B96_8DDA23610D45F069_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CCC4=C3C=CC=C4 | 74166A0C311EE06C_0602A788B5A839A3_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=NC=CO3 | 89A37168C331C017_9B6B73DA307877DE_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC4=C(N=C3)CCCC4 | 2BDA464F3EEB4260_E0FC156A4718771E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)COC4=CC=CC=C4)=O | 407AD798037AA2BE_A1567B0345F0B679_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCCN3C(C4=CC=C(C)O4)=O)=O | 7CF992FA8E7F4A47_0DBFA35B83341FE7_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C=CC=C4)OC)=O | 726EA2901AF3C296_16C65B4E05525C8E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CCCCO3)=O | 5D3FE97A0DAA6843_2B2E80F41A4BA287_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C(C3(C)C)C#N)C#N)=O | 1555EF1E8E87B1C3_B31F829B53430C88_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CSCC3=CC=CC=C3)=O | C1B8D3DF587E301D_4AC1C6293B4CC2EC_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)N[S](C(C)C)(=O)=O)=O | 2DEB3FF8CBA01D83_E5E9830129CCD22F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]4N[C@H]3CCC[C@H]3C4)=O | C3B2F95642D9D44D_D47F75C37F30CFCF_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)SC=C3)=O | 97B5D4B843B66E8B_F5448D821C273C32_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3N=CC(=C3N)C#N)=O | C47B4CD81D759978_8A7350CB9112A002_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(S3)C4OCCO4 | 827E2FC2044B07A5_B782E7403C80C8CC_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=COC=N3 | 9FBECD3C65C7A02C_62D124833B994A01_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C#CC3CCNC3)=O | 7CC0A79ADA5F035F_9E2029694B5BFE82_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3CCC(C3)C4 | 82724B5206B6D8CE_8D6B779856F1B8F2_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)C)C=N[N]3C)=O | B473B35B917A6C74_348F8AC0DDF4C7A0_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC)C3CCCOC3)=O | 5048334CFEFF6C55_F0D8382CF6FDBF91_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)(C)C)N=C(N=C3)C4=CC=CC=C4)=O | 10E41C785E6FF097_FE1FA4DB0416A89F_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4C3CCCC3ON4 | AA1ECF8916AD3C70_930DD49F93BE7B1B_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC(=C3C)C(OC)=O)=O | CD4250CB3AB11027_960E6283A5425BE0_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCCO3)C4=CC=CC=C4 | 6C18560ADB9550F1_C14D4BD4AD95DCC4_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C[N]3CC)=O | 7D0BBBD6A0E6D535_B578E48E5FC228CF_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(CCC3)CC4=CC=CC=C4 | DB9EC01818F3E946_BC970247A4BCA697_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCN(C)C3)=O | CC691B7FC8A3B49F_D0B58BE8977979BA_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC4=C(C=C3)CCC4 | EFD8F656C4695C75_E9BE93442EEF2402_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=C([S](NC)(=O)=O)S3)=O | 5A6654CB14D89331_BEF4A5C470ED7D69_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C45CC3CC(F)(CC(F)(C3)C4)C5 | AE4B22AD241BC4AD_362F8D132A42926B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(CCO3)C(=O)C4=CC=C(C=C4)CN=[N]#N | A998DC71B32335E5_27F438B202A79345_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COCC3=NC(=NO3)C4CC4 | E321E4AA00DDD7D4_1A14F5C40995E230_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=NC=C3)Br)F | FDB1BC52D7B19CE2_DC32EE48CEED6CB7_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCC4=C3[N](C)N=N4)=O | 1DF474C7E6A4295D_04923A171F91049F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCC(CC(=O)C3)[S]4(=O)=O | BE260FD74B32C875_BF96B69B76257672_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC3CCCC(C)C3)C4=CC=CC=C4)=O | BFFCC4A116193DEC_913D4F016C8C12C8_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4C[C@@H]3C(C)(C)[C@@H]3C4)=O | 8364A9CC9E044B03_0AB8391B1D8090F3_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(C(C)(C)C)(C)C3)=O | 65ECBF2EDD3DB76F_937FFABFFD805234_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC3=NN=C(O3)C4=CC=CO4 | 270108B812392588_8D4C833C1ADB3BD6_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(CCC3)C4=CC=CC=C4 | A4769D404525EFEE_923466E4A9AE9285_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C#CC(C)(C)C)=O | F190B9AA5273E75C_4DEE3D66572A87CE_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C5CN(CC3=CC=C(C=C3)OCC4=CC(=C(C=C4)Cl)Cl)C5 | 168556CD33D6FD92_782D985093003DD0_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=C(N=C3)N)=O | 2A8EC4E0C6AB5473_251CE317669C5A21_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C4=C(CCN3)OC=C4)=O | A8E0F2ED169F0DFA_89D84ABC6B2FED03_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCC3C4=C[N](C)N=C4)=O | 1640EDDB0ED4587C_2D48363CE5CAFE43_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(SCCCCCCC)C=C3)=O | 05A0001908A78B21_A188100BADA6BB42_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCC)C(=O)OC)=O | F6B41308F231243F_C27C2C62601A669E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@]34CN(C[C@@H]3CN(C)CC4)C(=O)OCC5C7=C(C6=C5C=CC=C6)C=CC=C7)=O | 005B0708884A0016_9E55D990BB7FAE85_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC(C)=C)=O | 279D441C4E4CC869_08BDDC49A063F502_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3NCCC3CC)=O | D7E33AC10C55726F_D891C49F478CC079_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=COC3=CC=C4F | 2EB7E2B8D03A07BF_2503BEAEB5D662DF_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)ON=C3C4=CC=NC=C4)=O | 3AFE66E6898568B8_218FC1FF7E682A3E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=C(C=C3)N(C)C)=O | 85C99BCF29C23745_82692076544D2C04_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](N=C3C)C4=CC=CC=C4)=O | E30D1D03DA534FAC_B70ACD61DA3BF5AD_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCCN[S](=O)(=O)C3=CC=C(C=C3)[S](=O)(=O)N4CCCC4 | 84DE4EB17421AE33_C3BF9293EEB62877_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CN=C3)C4=CC(=CC=C4)F | E3569E5045C083DE_48CF7288F0664AD7_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)[N]3N=CC(=N3)N)=O | 4A46D9DFE15BB904_26F5244B8AEEF003_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[C@@H]3CC4(CN3)CC4)=O | 2839543D84F36DF8_6CADDBC122CEF5C7_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]4N=C3C=CC=NC3=C4 | 4DBEA9A7D6A2FDEC_5BD4D0584E50724D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=COC3=C(C=CC=C3)O4 | B847921920982135_725965529D855DB4_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SCC)N=CC=N3)=O | FF7F841389B1CD3F_4DD48B865B060F46_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4(CC3=CC=C(C=C3)F)CCCCO4 | 73E7420537D26189_86E8DB4BFB3A4FF7_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N]3C(=CN=C3C)C=C4)=O | E4A9BE79F457FF19_3C30B6B2C663BBEF_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=NN=C(C)[N]3C)=O | 6FC9F1009BEAD14D_EB05D04EE4981CDC_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CN(C)C(N(C3=O)C)=O)=O | DB34A8D99ED92C5A_8BAFD9F26E102930_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)CCC)=O | 06F31EC9B5D1F68E_8EDBF2C8A50E3363_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C[C@@H](C)CNC3)=O | C25118A4D8B715E9_CF33B19C2494BCDF_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C[C@@H](C)CN(C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | 5F0B09893D7B787D_B2676BF5C1EA88C5_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCOCC3)CC4=CN=N[NH]4 | 1AA3BE2AE1C55A24_4A338001D27B8A38_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C4(CN3)CC4)=O | 87EBE28390166B04_0DF58432F6F34634_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C4=C(C(=CC=C4)Cl)F | 537CF9109F6927A8_0813412DAE504E59_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=NC(=C([NH]3)C)C)=O | FC409FE9F860D255_4359BF1465FD59AC_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(OC3CCN(C)CC3)C=C4)=O | C846E5C0EF92EA22_63EAADBFAC406C1B_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(CCC34CCOCC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 095755327EC17C1E_3F475ED13826113F_6038_UN | 44 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC)C3=CN=CC=C3)=O | 6C063BC8504DC937_AC8AD17A0EA33121_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4=C[NH]N=N4 | 3327D6BB66038A39_51116C578DF64C87_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C(=C(C=C[N]3N=C4)Cl)F | C7C6AEEB00D35C73_EDDAAC285A8625EC_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C(C)(C)C)[NH]3)=O | E9C17732E2720E3C_821391D67AD438DE_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC4=C(C(=C3CCCCC3=N4)C5=CC=CO5)C#N | 4A4AC069B4F4F74C_8AEDE72483F38720_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC=CC=C3 | 6C2430F33C48CBD6_A4FED621E5F4542C_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(CC)C=CC=C3[NH]4)=O | 6A5C1119D1563093_A2E2A0F15A4AEEB9_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C(C)C)CCC3)=O | 0318DBE3694377CF_54325F9E8D16C7F7_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)C3=CC=NC=C3 | 469F36BD93B5DA2D_F44E832CBACEE37B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC4(CCN3)CC4)=O | EB766D7DCAF02B04_00E62DFAB90B8D16_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC3=CC(=CC=C3)F | 2D2CA381DDE3C419_374212EB23F0E8AA_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=NN(C3=CC=C(C(C)(C)C)C=C3)C(CC4)=O)=O | 7912E8370E0AD500_18A8A37205335F42_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3OC(C)(OC3)C)=O | DBC65BA9463F5916_1D62AB4DE4D2D075_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CO[C@H]3CCNC3)=O | 9347339C01F1899D_842DD03F3C86E9B4_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C(C(=N[N]34)C)C)C)=O | 5B0F13E5A1A5D17B_0A3919CD14C1D7FB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NON=C3CC)=O | 4FC09839A0DD1C34_ACD8FE55863CC34C_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=NN(C3=CC(=C(C=C3)C)C(OC)=O)C(CC4)=O)=O | FC605D0D6999E4BC_5142C22C4A7B3908_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=O)NC(=O)N3 | F6153C8338E7F716_B047C37044D79842_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)[N]3C=NN=N3)=O | E6804BDE6476C1F8_7FEC58FDCF9F82C3_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC(C)=O)(C)C)=O | F8D3F172EA63600B_EEDD90CA62D304F1_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3C(C)(C)N(CC3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | BD97E7C2E166627E_1B37FB735FDD8BC9_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4C3CCC(C3)N4C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 06356F7E93A6E5CB_7CE49966BFFB059A_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[C@@H]4CC3=C(C=CC=C3)CN4C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 42A728FCCC221D1D_8E673871CD76747C_6038_UN | 44 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC4(CC3)COCCO4 | 152D1FBF769163D6_784DF31958A3A467_6038_UN | 27 |
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