smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COCCC3=CC(=CC=C3)F | 3E4682791B05DDC2_205CEE7F720D695C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[NH]3)C4N(C)CCC4)=O | EA1AD8BEAD87DAA9_0BF157B6A3F5E17B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C(CCCC3)[N]4N=CC=C4 | 55E9221041FB6BB9_A4E97DD0AF6AF66D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(C3CCCCC3)C4=CN=CC=C4 | C2167FB73CDEDB53_483AA84E1FEA9BF1_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC3=CC=C(C=C3)C#N)=O | DFEC92D448447884_CFEA723EBF1288C6_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=NC3=C(C=CC(=C3)F)S4 | 72D1DA0B2707C544_0E3F4B6521375E64_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C3CN(C)CC3)=O | 8C3F03CF3D47B44E_4866F9408DA20684_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCCNC3)=O | 31BC68A7145964D7_828D80BF69C3899F_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([S](C)(=O)=O)S3)=O | 4818445B7EEF3601_A2C149C4FB22C6D7_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]4[C@@H](C3=CC=C(OC)C=C3)N(C(C5=C4C=CC=C5)=O)CC6=CC=C(C=C6)F)=O | 0F0BD2A958B38ABB_FD3FFB7E6E8C1D09_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCN(CC3)C(=O)OCC=C | E558A285EAE3D42B_BE3BC6BD80932780_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5=CC=C([N]3N=C(C)C=C3C4=CC=CC=C4)C=C5)=O | C13187FC6D001811_BEF6B83D0E80A86B_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(S3)C4=CC=CC=C4)CC)=O | D4CF2ADAE0E47329_1164D8380616D393_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@H](N(C)C(CC3)=O)C4=CC=N[N]4C)=O | 09D0B6DCC5A93B51_FAEF1CA1378E66EE_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CC(C3)CN4C(=O)C5=CC=CC=C5 | A6B32080DF2387FB_F924D2C46C876B48_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC3=C(C=CC=C3F)F | F10B1E2A1AA6F806_87DC9E8A32131001_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C(C(O3)=O)C=CC=C4)=O | E135DB0D40269A85_91BFB2560EFDCA6C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)N=C[NH]3)=O | 56970909863BD031_02B1591E14D7E27E_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(C)(C)C)C=C3)=O | 12CEFE176C65F12B_60A192AFB05C95AA_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)N4CCOCC4 | D09BE99E0755D8F7_D71FACB73C8BD9F5_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN(C(C=C3)=O)CCF | F497E43F49DDEB7E_90BE5035E6482FB8_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@]34COC[C@H]3CNC4)=O | BAA562A5AC9D08E0_076640A46ED7135A_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CSC[C@H]3C4=CC=CC=C4 | 1E67EBA354373F48_99C28F445DB013D6_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)N4CCOCC4)C)=O | 0FD81901CEC09E76_063A03E6499F796C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3=C(C=CC(=C3)F)O4 | 210273E787A210F2_7CE6702B9461B33B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC4=C(C=C3)OCCO4 | 3BBBC22CD8D3F4AD_510BE0016166A9F6_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CF)CC3 | 4B5652C486A34335_B683F8999249AC4A_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C4C=CC=C(C)[N]34)=O | A12B8DD7734F2EBB_E84544552DD326E9_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=N[N]3C=C4 | 34C7FDF3D04A56EC_04CEA9ED2733D4CA_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C(=NC4=C3C=C(C=C4)F)C5=CC=C(C=C5)C6=C(C=CC=C6)F)=O | 97A7B24FDA26809F_7192ED3D36A651BF_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3C4=CC(=CC=C4)C#N | 720D5EA52A88A86F_46EC43AE55085855_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCO[C@H]3C4=CC(=C(C=C4)F)F | 48F1BDAD2448FFED_CDCA33DCF89BF3B2_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCCO[C@H]3C4=C[N](CC)N=C4)=O | 6024680BCE3C6971_D85DFE23599E1B48_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3C4CCC4 | E01625BC05BB1D9B_3624B0B4996C277E_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CC[C@@H](C(OC)=O)C3)=O | 14B92B324D246D4A_4995ABB8E98FCEA5_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC(=O)C3=C(C=CC=C3)O4 | E5E7B3869F0360B6_AC02D80619BDFBF5_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3OC(C)(C)C4)=O | 8848867D5263C0B9_5B9F8F70FF67D4A8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC=C3)N4CCNCC4)=O | BC2D87E8D64A277F_4C567609A4444C32_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)ON=C3C4=CC=CS4)=O | 735CF8257C7BEB46_8DC98A31C970B315_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)ON=C3C4=CC=C(C=C4)C)=O | 69DB5768A65B4DAB_03A8E506B768430A_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCOCC3)[N]4C=NN=N4 | 21B9270B6B0E4BC6_C1DD83AC33728B32_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)(CC)C(=O)O)=O | AD85744D950779F3_49E090A126C195CF_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=N[N]3C)C(=O)O)=O | E0FCF31D3CFC974D_AEBF99C51D4EAF61_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCCO[C@H]3C4=CC=C(C)C=C4)=O | A61DB083C423C61B_5BF361286D6BB822_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC4=C3C=C(C=C4)F | 09F2D71653E33622_18F35DCAF8872D99_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C(=CC=C3[N](=O)=O)F)=O | 334C1ADFF4D913BB_D4D0E3B26D1153AF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)(CC)COCC3=CC=CC=C3)=O | 0E52D2B098025AD1_721FFFAA4E4E798C_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(N=C(C(CC)C)N=C3C)C)=O | 16FF2827F489FCF0_CBD310F23B36AC6A_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)ON=C3C4=CC(=CC=C4)C)=O | 1797E74A46750B90_C26A0AC6F7C3862B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)C4CCCNC4)=O | 31674CBC1F7CE7F0_A193DB83CD1631D6_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3C(O)=O)=O | 6C8772E35884FF9C_D42CE397FCCD65A4_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4CCC3N(C4)C(=O)OCC5=CC=CC=C5 | 3C34085A148D6DB0_8F0ABED4C087EDF2_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCCCCC)F)=O | A219AB2EBD84EEA3_01B0B6652627E0E3_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(OCC)CCOC3)=O | 860109DA1FA415A5_AA97F2E98E38098E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](C3CCNC3)N=N4)=O | E4EC3870CA8023E2_1FFB8F3D1C399769_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(COCC(O)=O)OC=N3)=O | 0884D7EB45B4BD5B_14D9CF563761D855_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3(COC)CC3)=O | D4E1F1C156F3C31F_B575A18227BEFA10_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)N3CCC4=C3C=CC=C4)=O | 28AA0BBE4270AAFB_B05B6113569E3E11_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCCN3C(=O)C4CC4 | B29565E70CAFCDE6_5CF3C606E35D089B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3OCC[C@H]3C(C)C)=O | 106425A2E6BC61AB_75D1A2EA8134DC7D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=NC(=N[N]3C)C4CC4)=O | 1281675DDD3A4871_46B82B56D93AC053_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=NO3)C)=O | EA762AD143072538_5129092FCBB181C3_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCNC3CC3)=O | 4336EE18AB77EBDD_CF1C684274042E80_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H](C)OCC3=CC=CC=C3)=O | 20AC525203F9EE80_161EFADB27A9E1EF_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC[S]3(=O)=O | 1197DC729D37187E_B56D082EF9917223_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C3=NN=C(C)C=C3)C=C4)=O | 35A2482AADE9D31E_31EE1F6B77DFDC1D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)C(=O)O)=O | F23F29D129E58BF7_2B42E5770B34A852_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=NC(=C(C)S3)C4=CC=CO4)=O | 057DD587DEE3FE51_75F766E9793CEF46_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(O)=O)(C)C)=O | 943F5E559F87E16F_95D20BC387DF3402_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COCC(O)=O)=O | C2CC793F5B5F6060_0BD0020F766FD3C7_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C(C4=C(O3)C=CC=C4)=O)=O | 8A5B629AAC8D8CAC_E2BEF5788C4169A1_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CN(CC3)CCC4 | 77EF28BF173BC236_C7CCB5BF288A2F7A_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=C(C=C3C)F)=O | BCD4556EC4AFAF3A_B1C4A355ECFDD397_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CC[C@H](C)CC3)=O | 4192F57A38A10CE1_C7E74F9CB895CFFD_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3SC=C[N]3C=C4 | 2339FB25A9721C58_B1C1F69C6D1CB1B2_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)C4CC4 | 27BBEF37F7F98A07_CDBD78AA7ED8BA2F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C[N]3CC(O)=O)=O | 8E33A6ECD44E37CE_583CF7260D406463_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=NSN=C3N4CCOCC4 | BF55DD7FD94B51B3_7DAF4A4DFB3CA9C6_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]4[C@H](C3CCN(C)CC3)OCC4)=O | 9DB60BF5ED26D7E8_FBCF680B53DF8F96_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C(O)=O)CCC=CC3)=O | 7744E4B84F61473F_7ACF0F00F533019F_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CC[C@@H](C(O)=O)C3)=O | 1AEFA41D0D90B9BC_3199A5E4A5867052_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC(=C(C)C=C3)C)CCOCC4)=O | 3D175643979B2083_429C147FB9CA573A_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CC[C@@H](O3)C(=O)N4CCCC4 | EDBD4379C0423B5B_350F2E0C35D46D32_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)=CC3=NC=CC=C3)=O | 4BD0F723371A3830_5D062FAC08C8ED53_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@H](N(CC)C(C3)=O)C4=NC=C[N]4C)=O | 455DEB179347C331_975C8CEA4643D314_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C(C=C3)[N]4C=NN=N4 | CD5E2A988FE0C597_29328067DF399469_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(OCCNC3)C=C4)=O | CE74A94D16626830_68E05FD54FF6805A_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C#CC3CCNCC3)=O | 740005B2AFF63F63_54EA29776D4EEFE0_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)[S](=O)(=O)O)=O | E0B35D4C21DD67B2_FE8A9BB4A0ACC687_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCOC3)C#N | CD9EF6E1AD822F8B_954394BFCE21ECF6_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C4C(=NC=N3)SC=C4 | DFA10ACFB397E9C1_6E91ACF3E48287D7_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCN=C3N)=O | 0BE21FFD16D7F947_DB491AA1B19023D3_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(C=C3)C4=NC=C[NH]4 | 09659C5A7FE33B86_623293C3AA379EA7_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C(C3=CC(=C(C)C=C3)C)S4)=O | 847594FCBDA2DF5F_E821449E597FE265_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=C(C=C3)[S](=O)C4CC4 | C2ED017A37E80B39_7BD62257F858F9AB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC3=CC=C(CCC)C=C3)=O | AF81F2D14841FB44_A17C1F54572B405E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4SC3(CCCC3)OC4=O | D9CD65F1140B081A_26BA4DD9ECF0CB45_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCC)(C)C)=O | 1F91958FEA4FC647_B2480C650E8252AD_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC(=O)C3=C(C=NC=C3)O4 | A26DDACCAEF48E4A_3D236CAC7DF19B08_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CCN([C@@H]3CC)C)=O | 1EEFED4AE1049169_C67D507EDE4D8F07_6038_UN | 24 |
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