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(OCC)N=CC=C3)=O | B1528CC444B0D1F6_5414DF0B907F0612_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)C[N]4N=C(C=C4C)[N](=O)=O)=O | A82D398ED21129C1_E2851D32EE9BF69B_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3CCC3)=O | 8E0DA392B2DDB6C7_0AAD7461E4A46C35_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC3=C[N](N=C3)C)=O | E6CD57A26CCDD57E_289DBF9A79218114_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCN(C(C)C)CC3)=O | D1A3F399A51C464A_6CF8B76B390BA594_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C=CC=C3)OC4CCCC4 | 0A0E88C2C8F8CF21_D18BB07527F7C294_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)N=CO3)=O | 84155F370A2325C5_00F7749A619133D7_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C(C3(C)OCCO3)S4)=O | 5FDE31052420FDA4_B15CABAC5A252E47_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CC4CCC3O4 | AA86FF4A3E918D76_699C3910D293FE7F_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=N3)C#N)C)=O | BF8EF174D3ED5F27_92AC34A63CC5089A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C(=C3)C)NC(=O)N)=O | 663460908F455CF0_8BDCB053D45793B0_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C4C(=C3)C=CC=C4)=O | 26CCE27B6B46235C_3D663A8183F94A7B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=C[NH]3)C4CC4 | 0C620AF95DECB8CF_DB89E767B51F1F7A_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CC4=C(CN3)C=CC=C4)=O | 2F5E1CEE1A56C0A0_290D1F059929F49C_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(F)CN(CC3=CC=CC=C3)CC4=CC=CC=C4 | 626E7A26F8F7B584_F7BED1F3BA008B3C_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCC(C)C)=O | 402F1A7A52C80A4D_0B458F0DAC169DFC_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=C[NH]3)C)=O | 0EDBAD0E2C8C95DD_D8FCB14ADBDF67C7_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C=C(OC)C=C3)F)=O | 7AE6B9E59EDD2AAA_6C2A17F8DA926B72_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C[C@@H](OC)CN3)=O | 7CD18342C5C1FD0C_79CE68A4062D9BF8_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=C[NH]N=C3 | 66D0F72CFBAB9DE2_B3A0EFD810E517FD_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C4=C3CC(C)CC4)=O | E79952A4FE23FE1F_790CD7C3F122D930_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(CC)C3)=O | C77318781C05EB8C_5239D58BD2261EED_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(OCC(C)C)C=C3)=O | 5D47541918878AE8_256B1866C99D286D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(=CC3=C(C)[N](C(=C3)C)C5=C4C=CC=CC4=CC=C5)C#N)=O | 4ECE93295594126C_3239B19CD6CFED3E_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4=C(C3=CC=C(C)C=C3)N=C(S4)C5=NC=CC=C5)=O | E94AB71F405151B1_7E160EDD205CED6E_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)SC=C3)=O | BADEED0D34E33F9F_26068F475D248F71_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)N[S](=O)(=O)C3=C[N](N=C3)C)=O | F817137359742FFA_72230161E24ABE31_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC=CC(=C3)OC)=O | 081A879CBB3043AF_FB934B5209FFB795_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=N3)CC)=O | 899F952E4AD62874_78BC40A004531385_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)[NH]C=C4 | B1F080DC8206E232_B5253FFC41B017DC_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3COC(=O)C3 | 13A56B4F9D8218C9_3751801F3322280C_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=NN(C)C)C=CC=C3)=O | 1A8A6F771A9FC9A1_898C58C4743EEE03_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3SC(=O)C4=C3C=CC=C4 | 2440B4D921D397D1_EA08EE408F36235A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)C3=C(ON=C3C)C)=O | 8D1089E16908F7B6_BDA036D4B1B22B5D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[CH]3C[C](=[CH2])C3 | 8FFA5B38E05D655A_76AA57A348EDDB5A_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NN=C(C)C=C3)=O | 47D88FC957D258A6_2845A284259AFE66_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CSC(=N3)C4=CC=CC(=C4OC)OC)=O | 593EA27DD6182A9A_9104ADE8530FACDF_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC=N3)Cl)F | 7BAA4B53A0F38827_C47C78B1C38027C9_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[CH]3C[C]4(C3)CC[CH2]CC4 | A53A0C6E0059F3C0_381430532F89926D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC)F)=O | DA032B57E21490B9_F4179B3E8AE5678A_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=CC4=C(C=C3)C=CC=C4 | 8699D7333ADE4CC7_AB3DA806732D28B2_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3C=CC4=C3C=CC=C4[N](=O)=O | 7B29E161822ABFEB_B2A0FCCDD519E808_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4CCOC4 | 034A022DDD88E9A8_E89D16D414872613_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CS3)[N]4C=CN=N4 | 0A84D85D230CFA12_BEAD0DACD6C073BC_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)C(=O)C4=CC=CO4 | A43958216662DA1A_066EC8936BCDA107_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCC)CCC[S](=O)(=O)C)=O | B80DC8E1CC4AF468_60A7170435D3ACB5_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCC34OCCO4 | 5AF87D88FCDD2867_EA9D448DA2EA3FB2_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)C(=O)C4=CC=CC=C4 | BFE149B2CCDF127F_3EA5E0F6A0D88276_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=NC=C[N]3C)=O | 975F3BB7C268B914_D9772DA0CD8D9FEA_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN(C(=O)CC3=O)C4=CC=C(C=C4)F | 7955FB597D44EBDD_484765D5261192E1_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=CC=CC(=C3O4)C)=O | 884C6820EC6A7C25_02E62C643C7C1ABE_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC)=O)=O | 3E1E4C5491F0FEAD_98C8E21F543EFE2B_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C([N](C)N=C3)N=C4)=O | 27BF43BFEE0E60A4_3F6A1EB0C16E3685_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=N[N]3C4CCCC4 | 0B11BAFACB94BC3C_E000B0505621D717_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=CC(=C(C=C3O4)C)C)=O | 3C3A25765F310213_24DAA3D8211BE3E4_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(SC)C=C3)=O | D7AA93090BB8BF29_8129AC083458FE5D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)N=C(NC3=O)N)=O | 3BAA9EFABB2C6CAE_711610E954C72844_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3N=CC=C([N]3N=C4)C5=CC=CC=C5 | A7CE800F4C14295E_C9FC81B1B733BE61_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4=CC=C([N]3N=C(C)C=C3C)C=C4)=O | 116F4E0DEB1F50EA_583E1F8EB5707F4B_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=O)NN3 | 98CBE19A2DBA9335_E395E7B49F14F7E6_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=CC=C(C)S3)=O | 4F734F0E5823F5A9_40B66EBBA042F060_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C[N](N=C3C)C)=O | 70CF4A6EA8625E48_017E8FBB02AFF950_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN=N[NH]3 | 5CE74C596E768116_048A9F5AB7FC48AE_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4(CC3=CC=CC=C3)CCOCC4 | 54B2E78FD9947404_39AD78B25194EDD8_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC(=C3)C#N)F | C615EBB85716D2F6_604920B9BBD141BC_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4(C3)CCOCC4 | C6E1926223A3CD10_E17F4E7D20879EF5_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OCCOC)C)=O | C7853EFA7CA845D3_082BA45B25B67360_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC(=C(OC)C=C3)OC)CCCCC4)=O | CFC8A62385956DA2_B2E5822B7B7CED92_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=NC(=C3)F)=O | CE423D2E9AA6DA11_8E5D3B01036624A6_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC=C)CCCC3 | 466C96715DB46C47_D1B300B03303AEFF_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(CC3)C4CCCCC4 | A3E5826D3D6B53EA_4C046DC05660E6AB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(OC3=C(OCC)C=CC=C3)C=CC=C4)=O | 769A8E23089E0B44_01F6594B974D30E6_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3N(CCNC3)C(=O)N)=O | 0551C6519C803E7A_20BF03259ECAC076_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C(=O)C4CC4 | 4FD9B205789AA321_B3F520889BBD24A8_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C=CC(=C3)C)F)=O | DED8459B34E5E2AD_7CE39933F0A84BED_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)C)N=C(C=C3)C)=O | 2D1E3AD3875BA217_B28834B7EDAE4C19_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=N3)C4=C(C=CC=C4)F)=O | 17698EEB23094AE3_DF12FB0EA55CB968_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN[S](=O)(=O)CC3=CC(=CC=C3)C#N | 39D135F8AEC79A9F_8E5BEA297FD92CA0_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCOC3=CC=C(C(N)=O)C=C3)=O | DF02777264662890_444F37065392CC9A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C5CCC4=NN=C(C3=CC=CC=C3)[N]4C5 | 328E3F2E3DACCB8F_704464C64004DF46_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5CCC4=NN=C(C3=CC=CC(=C3)C)[N]4C5)=O | 415D4B1164E6BDEB_130F258611F679F3_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OC3=NC=CC=C3)=O | 00CFF7009F96DF37_81D74592E658361A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4=C(C3)C=CC=N4 | 7ADD307DD3BD009D_D6635DE38CD894A1_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34C(C3)(C4)C5=CC=CC=C5 | 31571C64B6AB5DB8_5BD9818714716B1C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COCC3CCCC3 | ABB54A436DF60C0A_A06DB6EA83B49F33_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)CC3=CC=C(C=C3)C#N)=O | 3239F11180451CCB_4361710C61B7EA62_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)N4CC[S](=O)(=O)CC4)F | CA9AB096774327F1_F9C6AF6A29F76B3F_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=C[N]3C)C4=CC=CC=C4)=O | FCDA139F288FB8F5_5ADCF95488E35AAF_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCCN3C(N)=O)=O | 16913EB40678D27C_DE6B26FC97C53C7E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCC)C=CC=N3)=O | 4DC0168AD34B69A4_4408FFB35CA44128_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3F)F)C)=O | A57EBB6C49F345CB_58717D05E49B7F2C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCC4CC34 | C837F190DC789F5D_B87AF2A987E5F1BF_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C(N=C3C=CC=CC3=N4)C5CC5 | 215C4D97DD2EF9FE_C5131DE2BD3E6BDC_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=NN=C(C)S3)=O | B026B6D79E03E059_D4E9DBD1205C41E7_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=C3)C4=CC=C(C)C=C4)=O | 67BF40299ADD50CB_45D189A3E94AB45A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=C(C)C=C3)C)=O | 97B447461BC65B02_ACCF17B1D9F23479_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=N3)C)=O | 56746F4BA0ED4740_4200F39BBD7C31AC_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC3=C([NH]N=C3C)C)=O | 9DAB16C5A6ED7FDA_69964E52646B9E93_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4CSC3=C(C=CC=C3)O4 | 1BF031B858D1BB98_1A1FE2C5C84D4516_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SCC)C=CC=N3)=O | E8758BCDD735F072_0555AC428EE21FA0_6038_UN | 25 |
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