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)C3=NC=C(C=C3)CN4CCOCC4 | B1E90BB0D6DFBB67_A6D2C913046854F9_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=C(OC)C=CC=C3)ON=C4)=O | E52C435E6B21D836_BD77AAB165FD8B74_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC=C3F)[S](=O)(=O)C4CCCC4)F | 767D95AA653A3B64_64A64B36650E8C99_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC4=C(C=C3)[NH]N=C4 | 4734CB36929CAA93_1ACCDF2AC6E34471_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](C)N=C3)C#N)=O | 2EFDACEE1FBAC9EB_F626C49A56E7B63C_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CN=C3)N=[N]#N | 731C1D47D26F027F_43A6886AC8842187_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(O3)C4=CC=C(C=C4)[N](=O)=O | 1672F965771391DB_B6A92E2A83D58EBE_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)C3=CC=C[NH]3 | 02D61CAF77207F43_2571898046538671_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H](C)OC3=CC4=C(C=C3)C=CC=C4)=O | 5DED50D83EA8014A_CB3BB89D4A660446_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=CC(=N3)OCC)=O | E86299B02689B5FD_B2D6D2B2C16B20DA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=CC(=C(C=C3)[N](=O)=O)C)=O | AEAE87CD59AF1062_7728CE52F0AFE418_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)N=C(O4)C5=CC=CC=C5 | A300169FA4BC3EEC_3751AAAA8642047A_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4=C3C=C(C=C4)F | FF7E1207F11F9C6C_C2F7737A9E4CEA85_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC(=C3)F)[N]4C=CC=N4 | 6FA4FF5674F4E05B_6F1435FA51765723_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CC(OC(C)=O)(C3)C4)=O | E1B0C69D2294379E_ABCC88D667CB6344_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=CC(=O)N3O | 09569B90407D6629_B5F577B5FEBC787A_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(CC(N3C)=O)C=C4)=O | EC2E79E88B9B8FD8_68B97EE50AF58905_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)OC=C3)=O | D1004BCB3BF60886_56C01CB08DC3EEF6_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=C(ON=C3C)C)(C)C)=O | 2BA4521F49FE8086_C196F5C9FF52CFFB_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=C(OC(C)=O)C=C3)=O | BEC4A615DD4394D1_5A71FD2C0EAE92CA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)ON=C3C4=C(C=CC=C4)C)=O | 6FF95863828B87AB_2EF56F9DD9B9DC53_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=CC3CCCCC3)F | E57CC7BE7D583A17_B2759808863264A3_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC4=C3C=CC(=C4)C)=O | ED7E7A3C8BBC1A62_98E4D3D2CA5E1D4E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(N(C)C(C3)=O)C4=C[N](N=C4)C5=CC=C(C=C5)F)=O | 18D755A56CBB350B_CCB9D2FB795CBF22_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)[NH]C(=N3)C4=CC=CC=C4)=O | AC084B5E300A44CC_AFD4C3E4A45215AC_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCSC3=NN=N[N]3C)=O | 3D53C755B73147E5_567E2DC64FAD3F74_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)SC4=C(C=CC=C4)[N](=O)=O | D3DD2BE2E53D66DE_4488F3B46738AC9C_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=CC=CC(=C3)OC)=O | 71D34D270D89056F_FEBE306F577FFFE3_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CC[C@H](C(OC)=O)CC3)=O | D6F98D16C6F2EA62_23549072F613F427_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(C)C3C4=CC=CC=C4)=O | 2106D4AB0E9B3480_462B2E6B1C3E6F55_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(NCCC3)C=C4)=O | 9591ADC187C27E67_AA5AFA806A3DA1F3_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCCOC3 | CC61FA9147768E07_03508C460B026258_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=NC=C3)C4=CC=CC=C4)[N](=O)=O | 64D51B7C56C44307_6AC573197F3EDB31_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)I)I | E1195D054305D932_6168B604A33FA535_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C(C(N)=O)C=CC=C3)=O | 2F1C0558B974D76B_9A34BEE493A1B7C5_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC4=C(N=N3)C=CC=C4 | C118729A2023CD20_A643AAEC64444269_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=N[N]3C4=CC=CC=C4 | E423F451ADEBB0F4_7413C3E161B01300_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(N=C(C)O3)C=C4)=O | E1204090B3DF12D8_B4BA6A8BCB99D149_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCCC3)C4CCCCC4 | 83684DC24C532CBA_59BAC98A76D3F5CC_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CCN(C3)C(=O)OCC4=CC=CC=C4)=O | 920960690EF0696B_FEC9C5280B55DE47_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCSCC3=CC=CC=C3 | 0EF70CF5163DCD30_86F053E134022072_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(CC3=CC=CC=C3)CC4=CC=CC=C4 | 027FC59E6E936D02_B7A0384AA103C379_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)C[N]4C=NC=C4 | 7DABF2CCADFC629F_3210B583555256C1_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C[N]3C)C=C4)=O | C1626CE73ED945C7_A9131AD05948A975_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3N=C(C)O4)=O | 3C5DBEB5FB20935E_628E5ED439FC1056_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3=C(C=C(C=C3)F)C(=O)O4 | DC2F51072BA68E7C_49D720A4EEE2F83B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C(C=C3)[N]4C=CN=C4 | F283058A7EF8F7DE_C05FA78845FD48D4_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCC=C)CC3 | BD7BEDB58A5A5564_FC11A99486BC2DDE_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=CC(=N3)C)=O | 7A63F4D70052A640_E60BC12941CCB748_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC4=C(C=C3)N=CC=N4 | 3885EE75B67C1429_F3B061273B8196A1_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC=C3)[N](=O)=O)F | A755BEFB3A22827F_5F5E045BD5A291CD_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C=C3)C4CCCCC4 | 7662452AD5B14A70_D07E68C2F1DC2192_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(COC)=C)=O | D231B639AAA2D3CB_108E474CC5B42F5D_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4C(C3=C[N](CCOC)N=C3)N(C(C4)=O)C(C)(C)C)=O | B38EA443BDC9536D_DCD6AAB829F40FB9_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=N3)N)=O | 425D512D85D23024_F7C575F74E0F82AD_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=C[NH]3)=O | EB44B543C9B8B2BF_1918FF0D715E3381_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)N3CC(OCC3)CC)=O | 9C0416CF42893A8D_54FC3242AD749DDA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)N(C)CC3=CC=CC=C3)=O | A4F985CA2257778C_F7A279049A0B1682_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCCCN=[N]#N | B0576D87878C3683_5FC870C004A0499F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=C[N](C)N=C3)=O | 60B2DC952A52CCE2_E15108411A734E10_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=C(C=C3)OCC4=CC=CC=C4 | 8EE8851E59B79AF2_DFD190F27662CFF7_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C=C3C)C4=CC=C(C=C4)F)=O | DBA263622DA94220_FD8E5485B6C84003_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=NC=C(C=C3)C#N | 131DB71EFF9F6933_A0085D08D152F055_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CCC(OC)(CC3)CC4)=O | E9A8822464497B6B_FA862D462E7EBB8D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C(C=C3)OC4=CC=CC=C4 | B55D35081F1E018D_FF6E95E7F2F68129_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CN=C3)OC4=CC=CC=C4 | 018854221D687348_B3D800237492DAC2_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COCC3=CC(=NO3)C)=O | 0DF5EBCC765E33F9_49B8616FBF8BD263_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C)N=C3)=O | 69D84D96F94AAB7D_D9C8ACFEB70FE63E_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C([NH]C=C3)C4CC4 | 6F61A32078270736_B183773EA98AF86D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)SC3=NC(=N[NH]3)N)=O | 1CC92141282F21A7_3C86E738069776AB_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C([N]3N=CN=C3N=C4C)C)=O | 0E2F47C5A98D6AB6_8F55F6FBB7CB0DBF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC(=C3)C)OC)=O | 95B25FEB69A05AF1_F6E4C5D3FAC31752_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(C(OCC)=O)S3)=O | A22C98DC668F494D_7CDB5E91B0DED792_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=CC=C(CN(C)C)C=C3)C=CC=C4)=O | 725D8CFFEAEDAF28_5418CBEA515E350D_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)F)[S](N4CCN(C(C)=O)CC4)(=O)=O)=O | B58BD09B3F16CBB1_9DBB3B6425EB2648_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3C(C=C(C)C3=O)=O)=O | 208949ACC7169EE4_6CB2FD09DECB8C05_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)OC4=CC=NC=C4 | 00BD046D574133FD_3FCF437DEE41B6E5_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCN3C4=C(CC3)C=CC=C4 | 5BE76CC1FB6839A8_ED0D9930D152A136_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCC)C3=NC=CC=C3)=O | 7027FAEB26585CA9_8774163F15EFBBE3_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C#CC3CCOC3 | 384D84C4BA6D97F6_C1B5AC16D9C742CE_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(CC)O3)C(=O)OC)=O | 0A2FE3E9BEB2517A_A2ECF6A2455623E5_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(CC)CC)=O | 1BF54BB00E5EAA97_428A8475E3D1CE4E_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=C3)C(C)C)=O | 3E92B63D013B5549_D01A1D2F2DBA0A4D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=NC(=N3)[S](C)(=O)=O)=O | 4984536487C44F00_5F3F9C8EE5B643C5_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COCC(OC)=O)=O | 8281CBE17B1FFCEE_A7376998129C8C06_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC=C3)CCC)=O | 608B52AF90C78B25_F90CE47619011CA4_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)COCC3=CC=CC=C3)=O | 5021D3B0AAE3F622_5FF8DF3335126DD6_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC=NC(=N3)C)=O | 8123D12493A56670_96BE90141C2C270C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=CC(=C3)C)C)=O | 0A2CDBE87D00F340_27FCCDCD86176D91_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(=NO4)C(C)C)CC)=O | E5FE5879B6D6809F_024B2B9E77B36C49_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C)N=C3C4CCCNC4)=O | 8DC4EF6E39C48CFD_AC38A3FD51410F87_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCC3)C4=CN=CC=C4 | 66BD5781A7F47763_430C3C67FAFD55B6_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)CC3=C[N](N=C3)C4=CC=CC=C4 | BF02E42919313937_528091738410155A_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)OCC)[N](=O)=O)=O | 6FDC543F2519DD29_C5C4801F2FDA9D6B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)ON)=O | D3AFDCFF2B6157F2_70D8642A2C1EEA10_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC(C)C)N=CC=C3)=O | 147968C9C522B2C7_B225D6B151747A33_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COCC3=NN=C(C)S3)=O | EDF0DC62E2351E43_CA0D0ED1D0B7FB97_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)N=C(O4)C5CCCCC5 | 8A6F9F71407B477D_DA4982643C319905_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)C(=O)C=CO4 | 24AD560DA12F1BA4_1C349E009D8A75F1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC(OC)=O)OC=C3)=O | A5F7E9A5B20A0C68_99A686D699226467_6038_UN | 26 |
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