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)C[C@@H]3CCC[C@@H](O3)C4CC4 | 329DF6311A7D73DF_586CA91055AB87FA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCC3)CC4=CN=N[NH]4 | 875D8B4FD3B49222_58C289FA9854C087_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C(OCC)=O)CC=CC3)=O | 1BDB4F1B62CF4463_3C1B4CFC824E78FA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)(C)C)(C)C)=O | 0E726AED20F29AE2_1304315CB000B352_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C(C)N=C3)N)=O | 2183896AD8315CEC_5063824C6D01DCE1_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CSC4=C3C=CC=C4 | AAD18AE469AF12EA_90D256A55C729F02_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=C(C(=C3)[N](=O)=O)C)=O | 2C6C16307E566781_CCF40578B450DE11_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(SCCO3)C4=CC=CC=C4 | 2C291E3711A3C3B8_F750C17BEA745D32_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)=CC3=CN=CC=C3)=O | 3D52367461C82430_EBE7371EE5B5FF67_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC[C@@]3(CCCN3)C)=O | 4C20260A0C24BFD8_28F9DF4CA2F4C257_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C(=O)N[S](=O)(=O)C)=O | 3C5D2A3C3FD53A4F_81BE5E97376AD1AB_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=NC=N[N]34)C)=O | 3C1515B1FEF9F616_227E106A4AE75B09_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(CN3)(C)C)=O | 56F00A067C626663_FFB833E683E2B899_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C4C(=C3N(C)C)C=CC=C4)=O | D5FD62718E3ABDEE_D2353FCAC4406DC8_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCO[C@H]3C4=CN=CC=C4 | C1E29D34CA4F8189_EE2229F1C3D9BC1D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCO[C@H]3C4=C([N](N=C4C)C5=CC=CC=C5)C)=O | 5DDA9316A45F86E4_1B027CF7C4F29EC7_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCO[C@H]3C4=CC=N[N]4C5=CC=C(C=C5)F | EE52CF3EFA765331_2CD991D9892EF348_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CSCN3C(CC)=O)=O | CD9F2DFFB8A7A0EE_3942A84AD89CD663_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CNC[C@H]3CC(C)(C)C)=O | AD3818252DF4B919_468E71EE98540ECA_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)=CC3CC3)=O | 2B7C6C608C46FC0F_FD3E6714EABA0BB9_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N](C3=CC(=CC(=C3)C)C)N=C4)=O | 44F9A0CA9D24FF4A_EA2B727A7CAAF4A2_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=NC=CC3=CC=C4 | 926ED4084340304E_182C4BCF2EC833FD_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=CC(=C3)OC)F)=O | A76F9D41D9E9F158_826B1CCDAB494827_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4=NN=C(C3=C(OC)C=CC=C3)O4)=O | 991C32DD4321C98F_4E91D62D266019A2_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)(C)C)N=C[NH]3)=O | B39E90F3037FB144_A1D7CDA925A689F4_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)CCOC)=O | 6CFAA18AA36CAA33_9C1BB190548A6001_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C)N=C3C4=CC(=CC=C4)F)=O | FAAB97B5F310F87B_1880F590FA32805F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)COC4=CC=CC=C4 | F5E52BEA7CF63A4C_589813DC236146AF_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=N[NH]C=C3 | 54023D27874FBCCE_4C3E7A9E801939E1_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=CC=C3)[N]4N=CC=N4 | 372DC0A89FF47290_7E0712952EDC99B8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)C3=CC=C(C=C3)C)=O | 811526CDAA50956F_25CC024E38463786_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@]34CCN(C)C[C@H]3CNC4)=O | 714277EBD8433230_5CEE771927CF139A_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCC(C3CCNCC3)O4)=O | E891DBE4451DE2A5_C3058FE7B12FE268_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)=CC3=C[NH]C=N3)=O | BAF616415BF6FC42_E91BFC34C253ADBB_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CON4C(=O)C3=C(C=CC=C3)C4=O | 8F5F8608F76F4E69_6A13D15DE80B4F93_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@@H]3C5=NC4=C(N=CC=C4)[NH]5 | 615C3D59D55742A2_E73D59B0382FEB5C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(C)(C)OC(C3)(C)C)=O | 3A804DF015F47949_588CD1AD0DD65EFA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3CC(CC)CCC3)=O | 343DFEFE22469A67_76C970937CA108A3_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C=C3C(C)=O)C)=O | 08128319F71C4C56_F7301588E0BF683B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]5N(C(C3=C(OC)C=CC=C3)=O)[C@H]4CCCC[C@H]4C5)=O | EA77270A447F4D39_3CD4958A57A5EF16_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)=O)[NH]C4=C3C=CC=C4)=O | F4D12E7863CB0C62_80A78EFC8BACE27F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC3=C4C(=NC=N3)N=C[NH]4 | 6DF26CFCBD6D62EA_DD6B7F6F5EE5C581_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC34CCC4)C#N | AEF43545446415DA_50E446369B23A819_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]4C[C@@H]3CCCC[C@@H]3N4C(=O)C5=CC=CC=C5 | B55F974702EC4ED6_CC16A6E430FA9D10_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]4C[C@@H]3CCCC[C@@H]3N4C(=O)C5=CC=C(C=C5)F | A4CF3B2EB8DDE380_BC5481157631C7DB_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3N[C@H]4CC[C@@H]3C4)=O | AC18D3C5E64660FF_4EB7D648110206C3_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)C3=N[NH]C=N3)=O | 8A9E5EC689B65A2D_04972853B3223137_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(NCC)CC3=CC=CC=C3)=O | 00AA3B836C7D5018_33F30B7A823D6030_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3CCCC3=NNC4=O | 56E7B0ADB591029E_ED32DD297589EF46_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3(C)N=N3)=O | F5ADC8ADFCFD7893_9DB9AC23F23BFCFB_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OC3=CC=C(C=C3)F)=O | DD78D0F67F3E599B_BBD0EB44712BEF5E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N)N=CC4=C3CCC4)=O | DD81607267A929B1_50242EEAA2EB0089_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN([S](CC)(=O)=O)C)=O | 6E8CDA1222C03C3A_86A81B76AD151F83_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C=C(C=C3)C#N)F | 46D311E415C1CD74_D1AF7484B55FB16A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(CC)C(CC3)=O)=O | F56A2D1A50E1CFC8_A75A3813DA7A331E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(O)NC(=O)C=C)=O | 369B84AE0F7BCF49_53450B45B232DADF_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCO[C@H]3C4=CC=N[N]4C5=C(C)C=CC=C5)=O | A0925905899FC4FC_0E7376DE90FD8E19_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C(=C3)C(O)=O)=O | A10D997044D0A1DB_1389582C4D290823_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(N=C(N(C)C)O3)C=C4)=O | C6FBD687F6082E80_08FE397F04A181CD_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCO[C@H]3C4=C[N](N=C4)CC5=CC=CC=C5 | 1D55E29B296C4DA8_576A0887708955A1_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC=C([S](NC)(=O)=O)C=C3)=O | F1E13E1E40D30B9A_19AC8E39C96F2E2C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=C(N=C3)C4CCC4)=O | D88CE5603174ABA3_F3317F61B675689E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C([NH]3)C4CCN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7)=O | C159F717A5C0447D_EF51C4425E92D781_6038_UN | 45 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C([NH]3)C4CCCNC4)=O | 48A4E250A3FC578B_A1232CB74E60E10A_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C([NH]3)C4CCCN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7)=O | 0527D3CD05A3C686_AF71704834BD47F6_6038_UN | 45 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H](N(C)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)CC6=CC=CC=C6)=O | C5DB4131F113FA85_E1C251739439B947_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H](CN3)F)=O | 0AA592CEA27D1AC6_EC63E8FB3D707AA6_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCSC34CNC4)=O | 780087480004277D_CB0BE25A7FB49EEF_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NO3)C(C)(C)C)=O | 24D314F48F4E71EC_97BA89A44C852137_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C)C(=C3)F)=O | 7C3A193BC00B5062_53E4B22D3DB1A4E7_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=CC(=C3)C)N=C4)=O | 1E2F8CC5FAA9C836_CF05F1DE8B120750_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(C)CNC3)=O | 0DFA6794C04BDBEC_A162978C03CACC0D_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C4=C3C=CC=CC3=CC=C4)=O | 543B74BA715A15BD_AC9F0535DD06FF58_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(NC)CC(C)(C)C)=O | 82DB0BADEA87F128_A14C1D1F764142CC_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3CC(NC3=NC=C4)=O | DFD34992D560C4C9_C7FC0BA8C6AFB722_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN=[N]#N | B7B4870A69F73B28_C900CDC4D74D50AC_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CN=C(C)S3)=O | F1EF430D8D16C334_722D26364858C545_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC(=N3)C4=CC=C(C=C4)F | 50D857CCE069BD85_51D05D46E62EE6F1_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C4=C3C=CC=C4)C)=O | 702BD750AEC28279_2F2ED313D0485592_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3C4=CC(=C(C=C4)F)F | 0CF9574ECF2FFA7A_EF0B6A0CA633D4AD_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N]4C(=N3)C=CC=C4 | 716ECEFFD7425C0A_7F0EC1FC7249AD07_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H](C)CC3CCCCC3)=O | 2F758BE0BDC020D8_7B5CA126E1C7F03E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(S3)CNCC4)=O | 1A559AEC9A90837E_E84F38D4675FD0C4_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC[C@H]3CCCCN3)=O | 4F180877E7BA1F76_3501E2F59D819977_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=NN=C[N]3C(C)C)=O | A039A8F322C55353_29240AB165A07620_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3CCN(CCC3)C(=O)OCC4C6=C(C5=C4C=CC=C5)C=CC=C6 | 769170547D8484A4_AA06D13C8047CACA_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3SC=CC3=NC=C4 | C063AF7FCFC27932_3A87B11363C04EAD_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(CC3CCCCC3)C4=CC=CC=C4 | 563D7905EBB903AE_D9DC6F0C08B7A901_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]4N[C@H]3CCCC[C@H]3C4)=O | 99DA858389729E66_9EB8268D2A0D2EB6_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4C3=C(N=C(C)N=C3)CN4)=O | F50547F2D90BA89B_10C5E618C5EA3A66_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3[NH]C=C(C3=CC=C4)C#N | 0EFD30969E14AAF2_A42EDF9162226BF4_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@H](CN3)C4=CC=CC=C4)=O | CE401620AA18E9C0_16A1CF0EC3DE0C2E_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3[C@H](CN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)C7=CC=CC=C7 | 55A35D95A6D09948_BD4B864F5FB60C5F_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CSCN3C(=O)C4=C[NH]C5=C4C=CC=C5 | C40B1A05EC99C3C4_9E5D06CFC6645492_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC(C)C)CC(C)C)=O | 389D84EFC25005A2_D822B10CDF1B3458_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3N(C)C[C@@H](C3)F)=O | C7A6A799CD3D4E51_C1FA055B301D5CB7_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(NN=C3)=O | 7CE1612782A03002_F79E45B2A326D5CD_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C([NH]N=C3C)C=C4)=O | D16DA26C79FBB102_F47580BE5B80247F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC=C3)C(O)=O)=O | 0AC69B3FF0B024B5_FAD999BEB7AA4DF8_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=C(C=C3)N[S](=O)(=O)C)=O | 0CD4088327D881ED_E1415C4446E728EA_6038_UN | 28 |
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