smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC(C)C)ON)=O | 3A644D4605EEE863_86C82DBD0730DFFF_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=NC3=C(CCNC3)C=C4)=O | 3409F09AC6E585A6_B92D955121D70779_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)SC=N3)=O | A3EC77D453C0791C_608CF67B45506CD3_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=NC=C3)Cl)Cl | AD65A1DF3E1861E0_90877BFEC9314279_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=CC=N3)=O | 94BC35722807978D_7D3E59762DCB6A95_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3(CCCC3)C4=CC=CC=C4 | 449810B09FEFE6BC_0791AD297CA53146_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OCC)(C)C)=O | E337C2B73CCA7989_7A446426FA79CEA2_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)(CC)C#N)=O | 8F160434F7DA45B7_AF334532B8AC9FF6_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCOC3CCCC4 | 3221468F6F948644_8D64CF86C64CA7B0_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[NH]C(=C3)C4=CC=CC=C4)=O | D42FCCCF81CDBA6D_34BBDC5E7AB0B568_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(OCC(N3C)=O)C=C4)=O | D6B1BE5D4C94B7BE_2165200E7FF959BF_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C(C3=C(OC)C=CC=C3)S4)=O | 4390A8F432FB88C4_1E3466E51EAD3A1C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3C=NC4=C3N=C(N)NC4=O)=O | 43B1490C77CE4A90_3D82582AF8145FA9_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[N]3C)C4CCOCC4)=O | 571195941544F5B3_8243EF32A627C618_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[N]3C)C4CCNCC4)=O | 2C668E3D0C332FDA_901C4758EF3C049B_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C5(CN(C3)CC4=CC=CC=C4)CCC5 | 29E163430CF46629_AE3027D4F15AA515_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=CC(=C3)C4=CC5=C(N=C4)[NH]C=C5 | 9D502C876C80CAD3_D51C8C4073C5B42C_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C(CN(C3)CC4=CC=CC=C4)C5CCOCC5 | 1611EF0AB7B508FA_1EBDE3F2691604D6_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N+](C)(C)CC(=O)[O-])=O | BFED80B18A5AC317_A60628E71A380DA0_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4NC3=CC=CC(=C3C4)F)=O | F20289C32FBC8CF5_4FAF4C204039AE36_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3=C(OC)C=CC=C3N4)=O | 78F74BC9AE77D092_17A26CF99E0339B5_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(N3CC(C)OC(C3)C)C=C4)=O | 8C1C207C3EB634D7_3C09AC521FCA5A4E_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN[S](N)(=O)=O)=O | 3165372B5E9A1FA7_8D5567F7C877D857_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCC3)C4CCCCO4 | 6567E4671E9F9262_DA635B710CA35B51_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN4C(C3=CC(=C(OC)C=C3C=N4)OC)=O)=O | BE2F244217022BDF_B8651472505E7F49_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4CC3C5CC45 | 4B7B54D2B54AD898_AFDD49908ECBD81B_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=CO3)C(OC)=O)=O | CA6811C77F477E23_EEAF8B217369BE07_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NO3)C4=C(C(=CC=C4)Cl)F | D5783B0227A82410_25EB8DDAD574AD04_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4=C3C=CC=NC3=CC=C4 | D4F864D0DDF0190B_0A1B911C14863E21_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(=C(C)C=C3)F)F)=O | B421BB8AC184237A_4E032472B878A150_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN4N=CC3=C(C=C(OC)C=C3)C4=O)=O | 0DF0E30F274CC97B_783D26C35825D41F_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C(C=C3OCCCOC3=C4)[N](=O)=O | 1E27A590C5C3CAC4_A3BF3181C5C60E2A_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC=C3)NC(C)=O)=O | 875F870F61DE26F4_E4C0706150A6F44D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](CCOC)N=C3)=O | BE07DA176580567D_0D5CF92C3E277A27_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N]3C=C(C)C=CC3=N4)=O | A13B56A45FCD2525_E157C86BA6F90BA8_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N]3CC(C)CCC3=N4)=O | 3654623A5A560DD9_6E424D525058BE09_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3CCNCC3)OC=N4)=O | FE595795D79E1404_0B0146752CB6A146_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@H](N(C)C(C3)=O)C4=CC=CC=C4)=O | 908D6E46812F1EFB_CA073F24B77B343F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3N(C)C(OC3)=O)=O | 33B548C9305D3E19_3D42F3CCDDAB2EFD_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC[C@@H]3CCCN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | 2CC49D92381F9CB9_28769724657E8D89_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C]4(C[C]3(C[CH2]C3)C4)C5=CC=CC=C5 | 8D48F2D7570B1DA7_3AB8B089BD37E64D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=CN=C3)N4CCCC4 | 16DE9E9A2F848CE4_84C2D4ADB3F4526D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CC4CCC3C4)=O | 5428F834F0E1F4AD_DEA53DABD0DE1AC4_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)C4=CC=NC=C4 | 7501014DD35A86FB_9330D3D2F6203EF5_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N]4C(=N3)CC(C)CC4)=O | FDB0F5CAE42EA411_41154EFA39BABAC0_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)[N](C(=C3)C)C4=CC(=CC(=C4)C)C)=O | 4CA12217940F44C5_6AB7FAE8EBF7C359_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)CN3CCOCC3)=O | A3AF881CA42AF2A4_C83DEF48E093C069_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CC[C@H]3[N]4C=CC=N4 | 3C8587D66E1BAA31_46D1349CDE9417D9_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@H](N(CC)C(CO3)=O)C4=CC=CC=C4)=O | 591B8B4099339BF3_776AC9C7101832EC_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(O3)C4=CC=C(C=C4)N=[N]#N | 72849107B6E76F1B_408C235DFA1AFC33_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C=CC(OC)=O)C=C3)=O | A3A2DDE934195531_DA159017E1F845E9_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CSC(=N3)COC4=CC=CC=C4 | 5BD7E1C790AEE8BE_D5812CF62C89D560_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=CC=C(C=C3)[S](=O)(=O)N)=O | 4DD1141E0AB715C5_B614D03CDAE1BDCB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN3C(C(=C(C)C3=O)C)=O)=O | 41CC4E8916F83F2B_6D3A7E2D24D189FA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@]34CCC[C@H]3CNC4)=O | D677C8701DC1D91E_E2EB1B1222ED1408_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@]35CCC[C@H]3CN(CC4=CC=CC=C4)C5 | 6E065CE8F834488A_174E685A94190901_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@H](N(C)C(CO3)=O)C4=C[N](N=C4)C)=O | D2F83C94F8780933_6383944EED013FB1_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3CCCCO3)=O | AA3574FF57A6FAD2_17AECB0D8ECE9108_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCOC3CCOC4 | 0060546C47FEA6CA_235CDCC6426D395A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OCC3=CC(=CC=C3)C)=O | E6D5567321D66217_DE60A373DC38E258_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C(=C3)Cl)F)[N](=O)=O | 9DA9E23EEFBEC38A_260CC518A690B1EA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C#C[Si](C)(C)C)=O | 16BF43C0391E88AD_F5E13DE53B1383CD_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C([NH]3)C(=CC(=C4)F)F)=O | F303E23A1B0540A4_287F11AF47AC7A6C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=C(C=CC(=C3)C(C)C)[NH]4)C)=O | AE9FDF791BBD514F_CD40CE5E2B12E9EE_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3CCNC3)F)=O | D48C4DE9F6FE8E6E_B735E58A013A1ECD_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CC3CCCC4 | ADAE10258570B496_F4A17103EFA5DE5F_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=COC4=C(OC)C=CC=C34)=O | CE5188E67CCD6B19_0F43D1924C07C29A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC(=C3C)OC)=O | D23EF7BC27C5CF96_37C1D67205E7D451_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=CC4=C3C=CN=C4)=O | 33BC827E98EA1BF2_F7D3BCA496EC1F3D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(ON)(C)C)=O | 9B44EA7BCEA9B735_05E0688EB8FE48A7_6038_DP | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CSC(=N3)N)=O | F791AC1445A0B8ED_0D5C7BC62A5ECAE0_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=C(C)C=C3C)C)=O | 161306054486733F_A82A910B55197147_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(=C(C)C3CC3)F)=O | 3F01DA2014AE622F_0E228A230437CCE2_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@]34CC[C@@](C3(C)C)(C)C(O4)=O)=O | 13562D68715EFE2E_5C5F0557C831C841_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4CC3=C(C=CC=C3)O4 | D252AA08E0AADDF0_0A77AC1B4939B977_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](C3=CC=C(OC)C=C3)N=N4)=O | 0AD94BAF2FBE5CDF_91A0F64454DBDE5A_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C4C=CC=C[N]34 | B09FDAB61DA10D16_8B7F8FA61F41DE50_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C5=C4C=CC=CC4=CC=N5 | F492E74D24988827_306CF61CCE5FEEDD_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)N=[S]4(=O)CCCC4 | 567B0875B7D469F4_EC47DEA261FCCF69_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)C=C3)N4CCOCC4)=O | EBE837EB3B57D3A5_638849090802F81F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3C(C)(C)C)=O | 948AFA2FA4D37DDF_E71552090D9919AB_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@]34COC[C@H]3C[S](=O)(=O)C4 | F55207FAE3049EB8_D235886077633F28_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC4=C3C=C(C)C=C4)=O | B292F8AD464C1D76_4CB84FDB1F3C5180_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@]3(C[C@H]3C)C(=O)O)=O | 612FE127E78864FB_1E3A6F075659A06E_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC4=C(C=C3)[NH]C=C4 | 744FFCFE6F7AA92B_C2679CA8596E84FD_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3CCCNC3)=O | 9B68E5E42B60B6E5_756BF37978894E2E_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)ON)=O | 0B835FD21E13BE22_AA2EF802DCA490FF_6038_DP | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C4CCCC[N]34 | 0C6C084B8E0BE40B_1D490F1CE3614323_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(N3CCN(C)CC3)COCC4)=O | D476D41FA4B2A2B1_986E50ECC9324E81_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(N=C(S3)C4=CC=CS4)C5=CC=CC=C5 | A74969F869DB2D46_2E4C9B978D542CFE_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C(=C(C=C3)Br)F)[NH]4 | 22DEA6872B888415_60F6488E93FABDAF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C=C3C)C4CCOCC4)=O | 13572BB2B5BBAF92_649BDE5ABF602DD9_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=COC4=C3C=CC(=C4C)OC)=O | E121AC1E6C29301B_C721C03E896C4145_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=CC3=NN=C4 | 6ADA86834D7B89F3_4A1DA31C20AB3679_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=C3)CC4CC4 | 71332FFB542C7FF9_04C9D965A9B13F7D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=C3)CC4CCC4 | A6B7E545D7989160_26455C39B460DAB2_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=C3)CC4CCCCC4 | CC54F63685466F7F_0F7DE60CDDF2212B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3=C(C)C=CC=C3N4)=O | 7F4A0B4C0A166DBE_2A3EC4F2382F6852_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C4[N]3CCCCC4 | FF9B03C9A46FBE5E_BCBA70AA1875C92D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC(=C(C=C3)F)OC)=O | 93710F0AD1038487_1A215A902E8FAF7A_6038_UN | 27 |
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