smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CC(C(OCC)=O)(C3)CO4)=O | 908ACE2398F917F9_DC5B4738F1FDB661_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(C3CC3)C4CCCO4 | 4B8207C0D70DF783_30B69B54553CCAAF_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@]45COC3(CNC3)[C@H]4CNC5)=O | 1B52252C83D6FB73_DC95648254ED23DD_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC#C)CCN(CC3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | B83B3D168AFC0254_A8E187814287A326_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C=C3C4=C(C(=CC=C4)Cl)Br)C)=O | 543DA05CC3867AF7_7FF18E3DF8535930_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(=C3)[N]4N=NN=C4C)F)=O | DEE3480DC4083026_949C0CED75B49F8E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@]34C[C@H]3[C@H](F)C4 | 392065FE478007A5_03CA09E29946FC0D_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]N=C3C4CCOCC4 | 65A2AF53A95C70D7_82D577427752DDA9_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(O3)C4CCCNC4)=O | 5FC2325BD56F1E58_506498F549AC892A_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C#C[C@]3(CCCN3)C)=O | C5CE29A7236ADEAA_65EEBEBD92A4B792_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CN=C3)C4=COC=C4 | BA55F906D3AE578C_0C79715A211827F6_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=N[NH]C=C3)=O | 7942469EB43D8DE5_B62715F33E3B2684_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3C4=C[N](N=C4)C5=CC=CC=C5 | 59EC54FDE3CF5239_44ED379554EF0474_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C(C)(C)C3=CC=CC=C3)CCCCC4)=O | 2D0288A0AC041284_6C79C4614418444A_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3C5=C4C=CC=CC4=NC=C5 | E2D02C20C136BD95_129BA7FE5F632182_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3CCCN3)CC4)=O | 9EF4991B7CFACDEB_F2286C60B4094205_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC=N[N]3C)CC4)=O | F8C7A579616214B0_EFA9C760862C9D3F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C4=N[NH]C=C4 | 35660007D44B4E3D_081F94F9C056CCBD_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=CN=CO3)=O | 38A467E83ADFD1BA_07463AC456B5DD89_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C(C)(C)[C@@H]3C4=CC=NC=C4)=O | 838641B72EC687F2_2413013945458098_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3C4=N[N](C)C5=C4C=CC=C5)=O | E5CC015A75C59402_521D99BA34F73AFA_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C=C3C)C4=C(C=CC=C4F)F)=O | 686601B1CBE641F4_0AE2E61DC9D04A5A_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)C3=CC=CC=C3 | 2CFA93DE91749AFE_C095565455DAC05F_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=NN=C(C)[N]3C=C4)=O | 5E9B48F966C58AE4_32098A0AA153CB92_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=C(N=C(SCC)S3)C)CC)=O | 417ADFD18CBAF4F8_3282FEB3CFCB0F6B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN4SC3=C(C=CC=C3)C4=O | 6772511BCEA1B67B_FA4982E4A432E3AA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CN(C(C)C)CCO3)=O | EA3CCAE1CC94D2F3_4D8DE399FC81B431_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C5=CC4=C3C=CC=CC3=CC=C4OC5 | 63514A3307BF29B3_03CAEE7EC20D57A9_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC(C)(C)C)=O | A910B1B68A586E0C_C1F168AC39A3D7A3_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C(C)(C)CCC3=O)C=C4)=O | D0B01870CC60F50D_DDBF3C6E849D5598_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC(=NO3)OC)=O | BBE3BFC268D87C46_DE5BDD60460ECAAB_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NO3)CC)=O | E84F80FB98287094_0FCA4D7B7307B8E7_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=N[N]3C)C4CC4)=O | 3AD680672053CBC2_567B5B079A8849AE_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CC(CN3)(C)C4)=O | 1388E8C1CC730E33_65E29E3971A3B6E5_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3OCC[N]3N=C4 | D133F85BC7157397_FC7B663FDE6A9237_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3[N](=O)=O)OC)OC)=O | 728BDEB442AB3045_0AA8A3F429D584F2_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C4=C3CCCC4)C5=CC=C(C=C5)F | C0C17E345BADE0D1_0E2F011ACF9EF273_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NO3)C4=CC=C(OC)C=C4)=O | 91ED163E23BD279F_A0E2AA1CFDC3C7BF_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(N(C)C)=O)=O | 212692E4745863E6_53477A3F767B0F50_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C(OC)=O)=C)=O | DEB6B7AF94D40DB2_C36513E785516B59_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C4=C(C=CC=N4)F | CEA2979A010ACDBF_41E477D7607089A3_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CF)=O | 79F00E849A81026D_8C1623BC210002D8_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)(C)C)=C)=O | 51828F3C334DD9CA_4C2F9C0A24692E71_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=C3C)N)C)=O | 1C9F4782CFC58557_F1C10DD241C465D0_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](C3=CC=C(CC)C=C3)N=N4)=O | 97E2492F6366EB56_5789513165555B6F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)CC3CC3)=O | 8A4561E6D7EB64EA_672FEDA8B5B2DF59_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3N=NN=C3C)=O | F66D96D75CBE267B_E848D0311ABCABBC_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C(O3)CC(CC4=O)(C)C)=O | 422E7C91EA9AF275_DC0A7165CEE6E512_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C[N]3C(C)C)=O | 042ACA85109CAF14_F5758968C991278E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSCC=C | A6E1EAC2BEEC0E8E_29A5497C5BF08E34_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CN(C[C@H]3C4=CC=C(C=C4)F)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 789C51216FF20544_FDD47812E1723BF1_6038_UN | 45 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C4CC3(CO4)C5=CC=CC=C5 | DF8DE581D509EE40_80CC3381B4B7AED2_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)[NH]C(=N4)C5CC5 | C8CF1D93E67EF20A_8CBA910A05B39EEA_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)N3CC(OC(C3)C)C)=O | 555A21931B6C9961_3EEAE521374E0B56_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3C[C@H](C3)C4=CC=CC=C4 | E3E9409087116C89_AA2E18D5A024D916_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)C=C(C=C3)F)=O | A82B6C590C56F740_A32625D8B6C9CBF3_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[NH]C=C3C(C)(C)C)=O | F254DB4D3419669C_E755C4CBFA71C553_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC(=N3)SC4=NC=CC=N4 | 0BE903BF97C2B27D_ABCE288ECB218DD9_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3CCCN(C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | F6B264D846AF7DC9_431327551D543501_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C4=C3C=CC=CC3=CC=C4)=O | 25C0C47E9C8AC0B7_D08FB80316652AF0_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3COC(C)(C)O3)=O | 4F971AC42978B7BC_EC034F994E2AB6D5_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3N[C@@H](CC3)C4=CC=CC=C4)=O | E0B59C75E9DD5E01_888116222371D750_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3CNCCC3=N[N]4C)=O | 76DA7F91731799AA_50E05256D305336B_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C)C4=C3CNCC4)=O | 45166DC7FB2AC93E_CA95F941C1824D5F_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(=CC(=C3)[S](N)(=O)=O)Cl)Cl)=O | 3126BDCA38AB39BF_1F1696FB4553A89D_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3CC(C)(CC3)C)=O | CACF18A37CCE7B83_458F29417EC439A1_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3CCCC3=NC=C4 | B9146A43F4758BF8_30CE3E28FE4229D8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3[N](C(=N4)OCC)CC5=CC=C(C=C5)C6=C(C=CC=C6)C7=NN=N[NH]7)=O | C753E33A60330D03_7084D61A38F935CA_6038_UN | 46 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[CH]3CC[C](=[C](F)F)CC3 | E70A77BB6E1514DD_B767F4F7F7239DF9_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CN=C(C)NC3=O)=O | 4D1D363A59EF4A0E_02FFF1BB01880929_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N]3N=NC=C3C=C4 | 0A05B4F816147715_6D84C538824FCF94_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=C[N]3CC4=CC=C(OC)C=C4)=O | 9CF17AFC530293F7_4CFC93B3DA5C317E_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCNCC3)CCC=C)=O | DF4DF274C0EAD257_B2AEB6751B81F98A_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=C3C)N)=O | D158D9567AA32945_62CE691D94472CFF_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@]34C[C@H]3[C@@H]5CC[C@H](C4)N5C(=O)OCC7C6=C(C=CC=C6)C8=C7C=CC=C8 | E1E69FD5E3F70B9A_9B954EAE0FBADE87_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)CC(=O)C3=CSC=C3 | 23FB4ACC846A5ACC_85EE06D0D7E66130_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=CC3=C(C=N4)F | 10DAC1111AEE3AD1_0709F3E2B68FDA56_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC(=C3)C(C)(C)C)=O | 2B692C5633AD389C_C41D3D84A38D56E9_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)C4CCN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 2455A289EA3C498C_154D8DBCA8978DEC_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C[NH]3)CC)=O | 807CC7CACA2647AC_547C38B80E67F9B4_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C4=C3CCNC4)=O | DF2E846B704C7BDB_F10BE2858B850E37_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3COC(CN3)(C)C)=O | 497B3568AD573889_5B36DFA6E64FF2C2_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CNC[C@H](C3)C(C)(C)C)=O | 8045D7A994A1CB18_BA52A08A082233C7_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(S3)C4=NC=CC=C4 | 8C7C4194E36A7B25_B86ADE7423766BB4_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC(C)C)CC3=CC=CC=C3)=O | 19CBE00BFC0F59E7_7122568FC63E19E4_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCN([C@H](C)C3)C)=O | A2C92CD92E09C564_901F24763CD951D3_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34COC(C3)C=CC4 | C6F8BF1BEE3AC75D_975F815F87DCA10F_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=CC(=N3)C)=O | C54FA25E78D25CC6_ED05F4EB93057D0F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@@H](CN3)CC4=CC=CC=C4)=O | 9B0FBE82936B48EC_46BC44C0A6C0B9E2_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C4=C3C[C@@H](C)O[C@H]4C)=O | 2FE127E4A2C93587_8FEBF5B8C7F6FE58_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NS3)C4=CC=C(C=C4)F | F77E6F36F4C57240_A3568FF8F8DEAE4D_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCCNC)C=CC=C3)=O | 9B68F16ECD7A3099_05CF2B43C0D147B4_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(C(C)(C)C)C=C3)[N](=O)=O)=O | DA9150DAF40347AD_D3372BB1335725CA_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3CCCO3 | 341EE3D8ABCE65C5_5BAA3F4A82195BDD_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)CC4CC4 | F95A176E80DF63D3_8CBFE9DF61921DA9_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC(=N3)OC4=CC=CC=C4 | 14BF965ADE839D47_6D230CE7FEFC6206_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=CC4=NN=C[N]34 | 2830F8E34701C080_90FFBF24A4375877_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C4(CCN3)CCC4)=O | FB717799D3026835_9BC1EC3D2DD9C088_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CNC4(CO3)CCC4)=O | 3EE4DA94D8512054_60303CA37311E574_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(COC)[NH]3)=O | B209E988400951A2_E163805152E4AABD_6038_UN | 24 |
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