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=CC3=C(C)C=CC=C3)=O | AE7E311B549069A0_A58BBF42B1CD6C57_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C[N](N=C3C4=C(OC)C=CC=C4)CC5=CC=CC=C5)=O | 6E1DE1E2125AC5A2_0EA7BC6BD35D7898_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C([N](CCC)C(=C3)C)C)=O | 177D9B10E8BCCBE8_7CAC6E2FFD66F2FC_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=C(OCCC)C=C3)OCC)=O | 39174F4BCA4A1311_276B5F947E4221F4_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=C(C=C3)OCC(C)C)OCC)=O | 00C103B86720ED03_67608E6A0BE9C5BE_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3CCC(N3)C4)=O | BB7455FB43C1CECC_85963CEFB89E7F9B_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3=C(C=CC=C3)N4C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 18EEAC0DC1EC2D79_2DA4A4CF990256BD_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC4=C[N](CC3=CC=CC=C3)N=C4C5=CN=CC=C5 | EC5E35A30C678EA4_13AA5A2346BD0B4C_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CSC(=N3)C4=CC=C(C=C4)F | 8F8DA10D68ACD147_B0AC1EFE6AF46423_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC4=CC=C(C3CC3C)O4)=O | 9A4799992C5058A0_E9571F3B2361B5C8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=C(OC)C=C3)F)=O | 547621AA07BBC5F6_72FBD440E38BD712_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC=C(C=C3)OCC#N | B923EE89AAD32E48_70FEFB804293286A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC=N[N]3C)=O | 888F0CEDECAA3BB7_11B2E8DD1B75851E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC=C(C=C3)OCC4=NC=CC=C4 | ACB8ADC31E744A85_A74F412B4A3F4866_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C(C)[N](C(=C3)C)C4=CC=C(C=C4)C)=O | 6031EBF55368CA6A_1054FEAC5F1D518B_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC=C(S3)C4=C(C=CC=C4)F | 28071A9B853AF198_C5B86266EF81C12A_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=C(OC)C=C3)[S](=O)(=O)N)=O | 465AF68DB67835A2_EA3019BE285E1A4E_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=C[NH]N=C3 | 4B04611B981FDD38_9579609614C85DD1_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC=C(OCCC)C=C3)=O | 625FF96B340C0C28_58B6539B1A825CF0_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC4=C(C=C3)N=CC=C4 | 87B2B0132BEB777F_3D4E149DF4C2D70E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC=C(C=C3)[S](=O)(=O)NC4CC4 | DF18C77BE7B784F9_7ED9EB1818646D07_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=C(C=C3)OCCOC4=CC=C(C=C4)F)OCC)=O | 8BE8F3107772EAA7_374BA6BB3F3E751E_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CSC(=N3)N(C(C)=O)C4=C(C=CC=C4)F)=O | 7D89A281E05C9A7D_3F7FD4A062599200_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CSC(=N3)N(C(C)=O)C4=CC=CC=C4)=O | 1581959998531C6D_BF3745A50681F7E7_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC(=C(C=C3)F)Cl | 71053B358D892E96_363915AA0FA4BDA2_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=C(C=C3)OC)OCC)=O | F8A259949DE729AA_57731E6A76E1A94A_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=C(C=C3)O[S](=O)(=O)C4=CC=C(C=C4)C)OC)=O | 83F5934A18F87B33_165F752F1E1B1F5F_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=COC(=N3)CN4CC(OCC)CC4)=O | 7785C64A7C9816D7_23D71A03D3E114F7_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC=C(C(N)=O)C=C3)=O | 04176EB8B115D79E_D357BC71D72C0268_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=C3)CC4CCCCO4 | B843A47AD7294DA5_6ABE01DDCE5BC7EC_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C[NH]C(=C3)C(OC)=O)=O | 971F18438C698EE4_4C33B8918748DFE8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C[N](N=C3C4=CC=C(CC)C=C4)CC5=CC=CC=C5)=O | C7CEF9F343027B5B_73FFA34F57950C8D_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC=C(O3)C4=C(C=CC=C4)F | 438FCD3D55959E5B_661F1DF4B6232BA5_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC4=C([N](C3=CC=N[N]3C(C)C)C(=C4)C)C)=O | 156E0E0C8EED2FBE_4956A749F74AD527_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC4=CC=C([S](NCC3=CC=C([S](N)(=O)=O)C=C3)(=O)=O)C=C4)=O | A5892B9C226C51E8_F619A08DE9740BEB_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC4=C(C=C3OCOC3=C4)[N](=O)=O | A02F4EAD0BC404DE_8738B3BACB0380F5_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=C(C(=C3)[S](=O)(=O)N4CCC5=C4C=CC=C5)OC)OC)=O | 2064C03E4E66DF8C_08B66617B6201AAF_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=C(C(=C3)[S](=O)(=O)NCC4=CC=CO4)OC)OC)=O | 0FC02F5EDA71209F_9FDB73E93A6F5F64_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C(C=C(OC)C=C3)OC)=O | 9BE2745B5E5D2908_1A952DF96F29D863_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C(OC)C=CC=C3)=O | AEF3B451B9A0B565_6709F34055E77287_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC=C(C=C3)[S](=O)(=O)N4CCOCC4 | 91642A317FA158B4_B124ACBDB7F97B1A_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=C[N](N=C3C4=CC(=CC=C4)[N](=O)=O)C5=CC=CC=C5 | B110BC26D50FD1B6_F5CF97A3E9D96361_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=C(C=CC(=C3)F)F | 543CE07FEEE62395_A0B4B3F1F60B55F8_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC=C([S](N(CC)CC)(=O)=O)C=C3)=O | 9DB576DDD764D243_294C02EFA83EB634_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=C[N](N=C3C4=CC=CC=C4)C5=CC=CC=C5 | 247BB8403A994841_745D6E921AF347A5_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=C[N](N=C3C4=CC=C(C=C4)C5=CC=CC=C5)C6=CC=CC=C6 | 4CF7CC74F94AF142_5D8A4C81FA5C3F00_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC4=CC(=C(OCCOC3=CC=C(OCC)C=C3)C=C4)OCC)=O | AA476A6E051439E4_43763429DC49DEF5_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC4=C3C=CC=CC3=CC=C4 | D849BA930410B3C9_4201C5A00EF63549_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC4=CC=C(OCC3=CSC(=N3)C)C=C4)=O | F57F543F73A5164F_4EF2671A8086F1F2_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=C[N](N=C3C4=CC=C(C=C4)F)C5=CC=CC=C5 | 93FC45D33AC9787F_93D256BAB8E9CAF1_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC(=CC=C3)OCC4=CC=CC=C4 | AB2C2A21574630CC_D330309BAC2AE7AD_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C[N](N=C3C4=C(OC)C=CC=C4)C5=CC=CC=C5)=O | 66FB5CAE32947110_8ED9124D4BD2DEE8_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=N3)C4(C)CC4)=O | 8C497C2E6B754D7E_13AAD41C665E6433_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=C(O3)C)C(OC)=O)=O | 80A3FF06F9B4E276_8A7E5DCDD5038AB0_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC=C([S](N(C)C)(=O)=O)C=C3)=O | C505A285797CB452_FECF765959FC85E5_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC=C([S](NCC)(=O)=O)C=C3)=O | A863B05B35B9A5A8_5301FA604CE881D7_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C([N](N=C3C)CC4=CC=C(C=C4)C)C)=O | 7B4723107CF2BEC0_21010DA4B973E174_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=C(C=C3)OC)[S](NCC)(=O)=O)=O | DCFDDEB4FA2FEAE0_83F87D2CD9880C15_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C(C)[N](C(=C3)C)C4=CC5=C(C=C4)OCO5)=O | F5CC749424B4838A_7B1EDC5D0443B513_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC=C([S](NC(C)C)(=O)=O)C=C3)=O | 7503014E418F6AE8_75DE109434C2D63A_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3CCNCC3)[NH]N=C4)=O | 8BA639B9A27C1773_9FF1EEB159D7735A_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(F)C3=CC=C(C=C3)F)=O | 2A64F0A0CC0CE247_71B0C30D954B559E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCO[C@H]3C4=C[N](C)N=C4)=O | 21B1F64CE7BC2F9E_2645CC452C1F0894_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCO[C@H]3C4=C(C)[N](N=C4)C)=O | B3B3DB8DC91D360F_EF78525979E0CE6F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCO[C@H]3C4=C[N](C(C)C)N=C4)=O | 498C831F8045E940_A1246F86A67AF8C4_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCO[C@H]3C4=C[N](CCOC)N=C4)=O | 1517D3775749B00F_255FF7293A590F93_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCCO[C@H]3C4=CC=N[N]4C)=O | EF6CC83B1E2C4509_6F59F905847B24C2_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC(=CN=C3)F | 97AFB6A7DC39B035_B6A7BC202F2DE0D9_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC=CC3)C#N | 68BD4CEDB12D5219_0A755E1B595D3D19_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=N[NH]3)C4CC4 | 653196B7BD8E41E4_BE77BD286EB25A13_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCOCCOCC)=O | CF38A02ACF96FBEE_42FA7037180E67E4_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCC3)C#C | D6D124C215A61F8C_AA1794AB1D5737FB_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)C=CS3)=O | 9A80358E722DBC5B_5FBE0ED3B248DD5C_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CC4=C(C=C3)C=CC=N4 | BC0D162366256B39_74DF42BB7C48E2D6_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C]4(C[C]3(C[CH2]C3)C4)C5=CC=CS5 | 61797F8519EBC34F_627FBDAA07544468_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=CC4=CC=N[N]34 | 84C55005F7DFABA1_DC731B3470C18229_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3N=CC=CC3=C(C=C4)F | EB8587CB8A4DA6E1_6F7666E74CBF21A6_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)N(C)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)=O | A04B29472EE48627_6265636823992B3F_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=N[NH]C4=C3C=CC=C4 | BF948954AD845842_910A42626466882C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCN([S](N(C)C)(=O)=O)CC3)=O | 402F059F657A930D_D683B4F24E7AF1AB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C(C)C)C=CC=C3)=O | 3804A026C3958638_716EB599D4B5635E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=C(OC)C=CC=C3)C)=O | 744387E3871278CE_B5EAB047E73F222A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=CC(=CC(=C3)C)F)=O | 3064A0725EEC7D3A_7CC6A618956ED600_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=CSC=C3)=O | B881D48D2B5B6F34_EF6656A86DBD193D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=CC=CC(=C3)C)(C)C)=O | D7E710C1E10B1BD0_C3F36AD14AD9E07A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=CC(=C(C=C3)F)F)=O | FF21D63E88BB5849_59609881D0A447D3_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=CSC=N3)=O | BEC78E8816120CCE_1CECE137FC4E2F96_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=NN=C[N]3C)=O | 8405AE244AB9352B_F0332330B76F9C9C_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)C3=CC(=CC=C3)C#N)=O | B0C0DC03C34A2628_95D9A6BC5C1017A3_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)C3=C(C=CC(=C3)C)C)=O | 4B21C8CE2BF7AEBB_097BEFD82BE16379_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C(OCCC)C=CC=C3)=O | 3A13DE9CDC23F5D7_9733A0C4CEA9A1E0_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCCC4=C3N=C(C)O4)=O | BFD7FB14A410440E_6FBB290CBCB0FB9C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)[P](C)(=O)C)=O | 6161B1D5FE817F05_891F8832CFCBE202_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCC[C@H]3C4CC4 | 7F3564AE5B93C43E_290A965E08D1D19F_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=CC=C(C=C3)F)=O | 54B6CA09F6DD6B04_9481D94F96E6D2D8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(OC(OC3C)(C)C)C)=O | ADED868605B067E0_4B3B6350934AB632_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C4=C(CCC3)C=N[NH]4 | 2EA4FE1589B804A8_1896EB94AE88081C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3C(C)(C)C3(C)C)=O | 0CEEFAD5C6E41CCF_A7901C93AF55091E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC(OCC)(C3)OCC)C)=O | 5BF82C7CDD211E4A_304673276B7BBB5D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(OC)CCCCCCC3)=O | 3B39ACE30397018F_56D74834A8FF7386_6038_UN | 26 |
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