smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=CC=C3)NC(=O)C4CCC4 | 96FA27A0DE73B6B9_CE7A4CF6D094B331_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CCC3(OC)OC)=O | 6525094BBED7F0BD_70CA9B86D7FBB5E0_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCC=CC3 | 21727BB61186708B_1F9923E87F562692_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3CCC(=O)C3 | 49FC365D219F5B78_BC27B3E7DB101F38_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C3=N[N](C(=C3)C)C4=CC=CC=C4)(C)C)=O | FC673F9EA24F348C_AD9D57F492623A46_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C)C(=C3I)Cl)=O | C8219D3E3BBC23D5_6F95EF787D3D37CD_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4(C3)COC4 | D051617A798EFC35_F1DF9F76B93F0FB9_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC(=C3)C(C)C)=O | E6744D27F6511B9E_038CA892D473D0B2_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@@H]([S](C)(=O)=O)CN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | 4484426EAAB47B65_80C47B68E28BD8E8_6038_UN | 44 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C(CC3=CC=CC=C3)C4CC4 | A9CC54BE6E41D91B_C806E95EE372EFF6_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC=CC3=CC4=C(C=C3)OCO4 | CF7C81CBFC70AD03_49E470D441EB908E_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)CC[S](=O)(=O)C4 | 7B87BC4F2486FB4B_09925FB1FD0B47D0_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CCC[C@@H](C(C)(C)C)C3)=O | 7EEEED556CD75553_3E93ABCDFA0E3A6A_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N]3CCCC3=C4 | 90576E7AEA5C61A9_0414DB4716635FC4_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N]3N=CN=C3N=C4C)=O | BA31BBCF4EBD3F63_25A8F2C6E471DA20_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C[N]3OC)C)=O | 09A12D3FE7DB9E2C_0DEF83688BA406E3_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]4C[C@H]([N]3C=C(C(OC)=O)N=N3)C4)=O | 75A64DF3987F8969_72B3C17D1439A0C5_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3COCCC3C4 | E2E2DA0EF8208382_D9D3602B79C000D0_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=N[N]3C)C4=CC=CC=C4)=O | 1C66A6AD6CD5C811_0252E0DEF1C65E1C_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=NC=N[N]3C)C=CC=C4)=O | A613F46814C0264F_602CFBC7C63691DC_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=CC(=N3)[N]4N=C(C)C=C4)=O | 50E236DC00D84650_EDCC8430A9CF9D1F_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(OC)=O)C(=CC=C3C)C)=O | 73BF4F60BE2BF123_B602CC51418FDDA8_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(OC)C3CCCO3)=O | F5B35B52F4C52901_C68C39C4F4B20AD6_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C[C@H](C)F)=O | 3ED4F1A5B475EB7A_0F515FBCE76B7AB2_6038_UN | 22 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCCC3=NN=C[N]3C)=O | 561AA025F1F3E30D_A5E68715ED0467A7_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NO[C@H]4CNC[C@@H]34)=O | BDEB1251C12BADF6_B77D3A3B848B3FEF_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN=C([NH]3)C4=NC=CC=C4 | 0BADBFB9E00FC83D_8BD878F007E55F5A_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C[C@@H]3CC[C@@H](C)CO3)=O | C7FB78AEE48AB752_1594A373DF61FFC2_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCC=CC(C)C)=O | 5413ABCC959C4D88_70280ED90544B9F8_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC[P](C)(=O)C)=O | 601AF5534CD467C6_A5E428FC2407A2DF_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=CC(=O)N3 | FB73C202CFB63FDD_4FD4030F29FE403D_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@]3(CC[C@@H](C)CC3)CC5=NC4=C(C=CC=C4)[NH]5)=O | 9246F37321129D1B_F76916CF0116F8CE_6038_UN | 35 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3(CC3)OCC4=CC=CC=C4 | E4A6234D3545B36E_05CDDD2E5943FE52_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC[P+](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5 | 404FC6B757EE2D7F_9D2B3B370CCD4ACC_6038_UN | 39 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4CCC3=C(C=CC=C3)C4=O | BBFE658505B6CB08_D45D03DE0552E885_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3SC(=N4)C)=O | 679DF19F43D62942_F5375C01BF61A600_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC(=C3CCC3)C4 | 2303462A705EDBE1_ECAF3A0F6CB08A2B_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CNC4(CC3)CCCCC4)=O | A95DB66DA8757740_ED7A2F64FE593471_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3CSCC[N]3C=C4 | B566D25ABACBBEF4_EB3ACCE8EE819121_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(N=C3)C4CCN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 05BB1B24618E8192_D9D76164F11380B6_6038_UN | 47 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=C3)C4=CC=CC(=C4)OC)=O | C75BE778840C5F47_B76F8CBD4A2B2B41_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC4CCC3=C(C=CC=C3)C4=O | F6345268BBD40BDA_F143590F70997B34_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCC3=CC4=C(C=C3)OCO4 | AE9DF2DC0F855E97_264D6E2EA8AC6FB9_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3(CCC3=O)C4 | 7F47C4B750B2DC48_344B8A9A2DAECD1E_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3CF | D878EC0FAEC5FE10_9F68BE601B92FF57_6038_UN | 23 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCO3)C4=CC=CC=C4 | 1CC55008CD86803E_717BA7FF8F88C4F0_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4(CC3=CC=CC=C3)CCOC4 | 16FB092A0F4B9C31_BEF21081A9401D0A_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C4=CN=CO4 | BC755AF109989CCE_A418061359F239C5_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC4=C(C=C3)OC=C4 | DE395D0416FE9768_BB6E1D6E635E5C4E_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=CC(=C3)C(=O)N)=O | D6DFD30E0B4D756E_4D95C6BF368CC892_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCCC4CC34 | 2498A3F94D87B6A7_5978CA1A409E101D_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCN(C(CCC)C)C)=O | A3D04DB3F41AD32B_4D0C7B7CFC3E9B67_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCOCC3)C4=C(C=CC=N4)F | BAC29AC091903A2D_91142DB2FC1AA226_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]4CC[C@@H]3N4C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 42881C132B7043B2_455C3D2AA15B9C2E_6038_UN | 42 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=CCN(C)CC#C)=O | 3A99DB0737357CAD_5C571B2E64D30AA5_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3CCCCC3 | 163A78671BC359DA_F9C6C3906B9AD610_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(Br)[NH]3)Br | 01884D2F374DE8B1_0097198817F775B6_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC[C@H]3CCCO3 | 15C9E2FB5110E383_534AA621EE538476_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=C(CC)C)=O | 43F89572145BEC57_E5234CD834A8E270_6038_UN | 23 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CCCC[C@H]3C(NC4=CC(=N[NH]4)C)=O)=O | 35A1007FBD2FE434_1D1269E0AFC1BBF7_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@@H](C3)[N]4C=NN=C4 | 33FA5035B895F9B0_65DF5576CD902B32_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=N3)N=[N]#N | AB163011F3F4A2C0_640B7029C39F9635_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CN=C3)C4=N[NH]C=C4 | 3F129EEE176D47E3_644E803A99F01B99_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC4=CC3CCC(N3)C4)=O | D5F042A4384F0B58_923612942D0469E4_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CN=C(N(C)C)C=C3)=O | F8A06D4FA3CA1310_6B97D14DE37513D9_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C[C@@H](C(OC)=O)C=C3)=O | 738812DE4683416E_329E325EB4CEDC21_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C#CC3=CC=C(OC)C=C3)=O | 3013FFF5E17D3BE5_D46073FEB909D133_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NC=C3)C[N]4C=NN=C4 | 63589784F07EA210_B49C23D4E1DBCA43_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=N[N](C)C=N3)C=CC=C4)=O | 1D01C85CAE3187F8_496751052EA2912E_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NN=C4[N]3CC(C(O)=O)CC4)=O | 4DE020798A1C2A7E_DED56A63E20AA845_6038_DP | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@H]4C=CN[C@@H]34)=O | E2426426BED9E64A_FF5D754791ED45DB_6038_DP | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCC)C=CC(=C3)C)=O | F6C9F8F85776AC43_4A49CC738E01F4D5_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H](C(C)(C)C)N=[N]#N)=O | CA3959B1C2CE34CF_504A6BAA73197975_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]3N([S](N(C)C)(=N)=O)CCC3)=O | 8CFF351A85D69E1E_32E942F1CCD99DED_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCN(C(CC)CC)C)=O | F6E802F896B57F96_7E267B46225853E9_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CCC=CN3)=O | A171A3D42DD0E2C9_C3CF23BDCC83DDF0_6038_DP | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CC4=C(C=C3)OCCC4 | E816CB64E6D20798_13A6F8CCA607E34A_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3CCCC4)C)=O | 9D3C8B1B2547BE67_8AC5891096F949CB_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)COCCCC#C | 33B11F3A65A4DD82_4C008E8DC4428C0F_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(OC)C3=C(C=CC=C3)OC)=O | EB4954700F1ED9C0_6AF935A8EA441B2F_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NN=C4[N]3CC(C)CC4)=O | 6F0E0A11575F3AA1_A77DC560C3FCB302_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=COC3=CC=C(OC)C=C3)=O | 140A1FF288241751_971DF9CD84DF2F34_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCOCCOCC#C | 6AA2488A8BBDA99B_E3CC0D77D8F22AFD_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)CN[S](=O)(=O)C4=CC=CS4 | AD947864739DA0CE_BC0DDCA14531065C_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)CN[S](=O)(=O)C4=C(C=CC=C4)F | AE9DAB02307706C6_BBCD914F669A8383_6038_UN | 36 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)CN[S](=O)(=O)C4=CC=C(C=C4)F | 95AB6A8B15C94E8C_B4ACB79DF4EF0874_6038_UN | 36 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C34CNC(CC3)CN4)=O | CBD97B74270EA4B3_DA0CCDDF2249C4CD_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3N(CCC4=C3C=N[N]4C)[S](=O)(=O)C)=O | D2AA3FFFF66DE528_A89A3D349C310098_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4CCC3CN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | EE093744A78B3BD0_5580B2D2CF578E4E_6038_UN | 44 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CC(C3)CN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 4BE646DECA9B40EF_C3D0883BE651B3E7_6038_UN | 42 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CSC3=NN=C[NH]3 | E12DC968F45740C6_2FBBA1C161B8B36C_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=C(C(=CC=C3)Br)Cl | 6ECFBA72A26FA85D_1DC5257D6FA61EC2_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4CCC3COCCC3C4 | 825D0E914F90CA71_4A9F3E3B3B38E6ED_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC[S](=O)(=O)CC3=C[N](=CC=C3)=O | 2B912A3EFB6A9DBB_2585997F7D71B937_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C(OC)=O)(C)F)=O | 72013FFCDB4FA120_E6F3D1EDA475D2D4_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3C4=CC=N[N]4C)=O | 4D03F72ED8AC12A6_BBF33C5CDF776636_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=CC(=C3)OC4CCCC4 | 3581872A957F355D_766538B707F072F3_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=NN=C[N]3N=C4 | 1DC901C42F0BCA0A_099EDE1E03A5A68F_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C#CC#CC)=O | 8ECB0CBB416507E7_B8A1E5EE6D421686_6038_UN | 23 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3[N](CCCC3)C=N4 | FF362616BA23ED0F_12D8A687494BCDCF_6038_UN | 27 |
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