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)C)=O | DBBC53D9A02394D4_E19282F8870FD25F_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN(C3=C[N](C)N=C3)C(C=C4)=O)=O | CBFCCCDE2DBCBDC5_2BB81F0A9934B856_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=N[N]3N=C4 | 7C30D76E9E146EC7_52FE4C6668E4DFFA_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC4=C3C=CC=C4)=O | 1091E9F57D3C082C_AA28C9FD65B5213D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CN(C)C4=C(C3)C=CC=C4)=O | 81349FAB7348B3BB_87EECB9DB776F780_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CC=C3)[NH]4 | 820B6A94639F1ADF_0B8F9CC8D065602D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)C3=C(C=C(C=C3)F)F | 4D1158616B5883F9_045519CB4DEF2DCC_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=C(C=C(C=C3)[N](=O)=O)F)=O | E9B3D0ECAD722794_FDF5280AB6CF2168_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)(CC)C3=CC(=C(C=C3)OC)OC)=O | DFFD119444EB0BC4_D4FA5D5D7164A32B_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=COC=C3 | 625566962F2FBD9C_99F6CB19DFFDB53F_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)CC3=CC=C(C=C3)[N](=O)=O)=O | E7D11D8A9B591784_5643AB7823B1B14B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC(C)C)C)=O | 9A64EE6D903CFFB1_F0C973BDB520AF12_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC(=C)C)=O | AAB1550F6CF2C2C6_B6774429DBD07B17_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=CC=C3OC)=O | 045164B9A3A42C0B_60EA83A5D3DD6F64_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC(C=C3)=O | 29DCF6E97D357039_8784E7B892F5314D_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC4=C(C=C3)C=CC=C4 | 54F4B6815B603AFD_6540F1A654684044_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(=C3)OC)OC)=O | 5C9654A0CA6A10D3_8C662C40E28081DA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(C)C=N3)=O | 3289A22F228E789B_36B1C6A44F35892A_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OC)C=C3)OC)=O | F690AAC888D85774_E9A1A50D3531EB89_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=CC(=C3)OC)=O | 24FEBCA26FBEF960_9D9B8AE06B48E9DA_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCO3 | 82AA6D97FD13F3B4_7FEAADCD1B146B45_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[NH]C4=C3C=CC=C4 | 0A95B93E0329A1B1_EB9F962FD9D03AA6_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC)C3=CC=CC=C3)=O | DA5784A0E3E5EA00_9F64EAFD0733B32E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)COC3)=O | 959FDC066FCE2056_B5733ED4073D0DDC_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=C(OC)C=CC=C3)=O)=O | 7A2DA80DFE895DD6_4503556CD03535B7_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(CNC3)C=C4)=O | F4B21D993C46F05B_F13169FABA87433F_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(F)C3=CC=CC=C3 | 8E0F8AF10A73370E_F6E841FA458924A9_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC4CNCC(C3)C4=O)=O | C2CB67834A9B109A_2DD25066AE73119A_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC3(C)C4=CC(=C(C=C4)F)F)=O | ABEFAC13BE3D73D4_9B44CFE6673ED3AC_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=C[N](C)C4=C3C=CC=C4)=O | FCBD32FF94C4B821_9CD9097F2C2897F8_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=N3)CC)=O | 36C00379CB91982D_0380753995F5D9E8_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C(C)C3=CC=C(C=C3)F)=O | 5BDAFB46C7081C0C_5B4C8E9FF329B700_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC(C)(C)C)=O | 3BC8139DFCDDF42C_59CD063540341BF6_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC=C(C)C=C)=O | 97EE037394FBAF53_3BD7663C34688F99_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(Br)CBr)=O | 16EB6B46291E4804_27AECBA4F43B7225_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3C(CC(C)C3C[N](=O)=O)=O)=O | 92D5531B54FDF52B_A527E0DC7AC7C6CE_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C#CC3=CC=CC=C3 | 774E64B76520FCF3_0C0E34921FBF2BAB_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=CC=C3)=O | 65B92B1826D79A94_1800276E18118695_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3CCN(CC3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | B7058D9137AC7223_C452E1A1DBDFF612_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C(=C3)C4=C(C=C(C)C=C4)C)=O | BCF3D5905546E649_2DF2C262D12ED87B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3CCCCC3=CO4 | AAC684881E79B254_4503BC36070F1400_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C(=O)N4CCCC4 | A0EB3CA4DBF619DA_00A8D8894EA075D1_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4=CSC5=NC3=C(CC(C(C)C)CC3)[N]45)=O | 5C3D007F047615D2_989A3C85E20F8781_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(OC=N3)C4=CC=C(C=C4)F | 8810CEF17D6424C0_60B36710A24AE462_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[NH]C=C3F | 6C614ED779ED8B61_1C947C6BFF97DFDA_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=COC(=N3)C)=O | E6A3ED5DE6ACE24F_4564223042AA6CA9_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4C3=CC(=C(C)C=C3OC4)C)=O | 4E5574B42F61CDE5_E3B474FC29549847_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=NC(=NO3)C4=C(C)C=CC(=C4)F)=O | 79F1E38531BEEE76_F6DDFF3B24F44606_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCC)[N](N=C3)C4=CC=CC=C4)=O | CC5D5A60572433D3_061A1B346E8912E0_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=CC=CC=C3 | 3D9DDB08C53C075A_2D39585D7F95BAD7_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(=C3C)[N](=O)=O)[N](=O)=O)=O | DB951753F9BA22B5_F215298FBC599B4B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)C(=C3)[N](=O)=O)[N](=O)=O)=O | D091EFE6AB053CF7_4CF7CC30080C01A9_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=C(C=C3)F)F | ECE4E85B0F509878_77A3A761422E071E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(OCC)C=C3)=O | 9CE0984246D4838F_7645CD4F971D44ED_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=CC3=CC=CC=C3)C#N | D53B81DEDA35F5D2_AD0D2FD3724812FA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)[N]3C=CN=C3)=O | 2B3070A65413BB23_FE53669E5E21FB51_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)C(=CC=C4)F | 7826918E42A885FC_2A0C28E9DF5E238F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C(=CC(=C3)C)F)N=C4)=O | 59E4905E5B97FABB_66BA5F977C1B5E06_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3N=C(C=C3C)N)=O | 635D399F70E3CEEA_206F5CC8E432851C_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3C=C(C)C(=N3)N)=O | AC85EE8EC2F4AC08_E03265627E1327EB_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(F)CCCC3 | 5B3D3205CFE55652_6B1421AB244FE5B4_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C([S](N(C)C)(=O)=O)C=C3)=O | 42D2C12253BB238C_326F0E2C4A1CB920_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C=C3C)C4=CC=CC=C4)=O | DBFFD288735B0295_CBD76C27C6A17E27_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)OC4=CC=CC=C4 | 7C9070284FA84FED_4708E8B65457952A_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(OCCCCC)C=C3)=O | 7338AA809014EAD7_271B3F6B115FCF02_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC=C3)Cl)Cl | AD7774A5C2AECD3B_90C96EE027D9DDB4_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3F)F | 6166605EB98B31BB_C961CBF8410D532A_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(OC)C=C3)OC)=O | 2C165237AD8CCD9E_6EA1F24E5466E7A4_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(N(C)C)C=C3)F)=O | 4E58C968C67FEE5B_5379A3F41266EFB5_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(CC)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)=O | F128455F495623FB_429FA4B0CF8CD86F_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3CCCN4)=O | BED7AE914EF7621D_F1F6D1148DB86B9B_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CC=C(C=C3)C4=CC=CC=C4 | 39F2CB1BA8F03691_6F3FFF5FFFCF5714_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CCCCCC3 | A641B828EC25C8FA_F51A15297B251C8E_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CNCC4=C3C=CC=C4)=O | 66F11989C582D7A6_891A998EA70BCADE_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C[C@@H]3C)=O | BABBBFFE7C18776C_AB1B74625ED3C90D_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CCCCCCC(OC)=O)=O | BD5464782D87FCB9_632C57C6C51575A0_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OCC)C=C3)OCC)=O | B1EA9C38643F21DA_F1C980E2EB1EA7E8_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(N=C3)Cl)Cl | C12115ABFA428369_8C33BB7B08646D80_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3C)C)=O | 652866E23DB5CA25_F3A10279FC34F6C2_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)C5=CC4=C(NC(N4C)=O)N=C5)=O | 9A3820ECEACCEA94_2C60C336DED1D520_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC(=C3)OCCOC)=O | F4AE5985C2E2D7ED_A4E9535C8FC7CD8D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)C5=CC4=C(N(C)CC4)C=C5)=O | 63EDB18A0721BA13_9217E0CB79681DD2_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC(N4CCN([S](C3=CC=C(C(C)C)C=C3)(=O)=O)CC4)=O)=O | 7AE7A0A0DCCD4F39_EF6C77C5EF64392B_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCCCC)C=C(C=C3)OC)=O | C09CDE84712BE7FB_CA2BF599D9AA6611_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCSC)N[S](=O)(=O)C3=CC=C(C=C3)C)=O | 0B08E0E646DEAD7B_CD403AC65A3F3578_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN[S](C3=CC=C(C)C=C3)(=O)=O)=O | 014A9C6E4E52DC45_14A6A87145632F61_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC=C3)F)C#N | ACE5EF890DFBFC6A_9E2DD2259770C3FF_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(NC)C3=C[N](N=C3)C)=O | C7936BA9AC187920_955F5FEC62BA6883_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=CC(=C3)N(CCOC)C)=O | B9A87A2E81C19B23_83B431A2CE998BCD_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC3=C(C=CC(=C3)C)C)=O | 39916FB4C158E272_A5E02228CCE8DAA4_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4=NC=N[NH]4 | 68EAE5BE0460525D_BE27F65DD51D0B2C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)[N](N=C3)C4=C(C=CC=C4)OC)=O | 9C0E57CB678D4615_FDB340F4C0081967_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H](C4=CC3=C(C=C(OC)C=C3)C=C4)C)=O | 54D6DDDB0724A4EA_2A435E3D4D82BEB8_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)C3=C(C=CC(=C3)F)F | BCD19D01B051DB28_937F425DF62873B6_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC(=N3)C4CCCCC4 | 0BACFB4D9F3D1FE2_F524C08E53D50E72_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3C=CC=CC3=N[N]4C)=O | F9168FA7A38E2BA9_DE5C5EC2DA1400D8_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)CCC4=CC=CC=C4 | 781E75462E199AEB_10E2C4D009092DA4_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC(=O)N3CCCC4=C3C=CC=C4 | 6CF817921F3D508C_B9613A0A82B2EDC6_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C(OC)=O)C=C3)=O | 83448B78EDAB668D_519C01D4E0713305_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=C[NH]3)C(=O)C4=CC=CC=C4 | 70F73D54E6730410_05F40CCBCAD76CD9_6038_UN | 29 |
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