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[N]3C=NC(=N3)[N](=O)=O | 1B7BA966C25A8865_BE8A3C5F0747234D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)OCC4=C(ON=C4C)C)=O | B9008603E1125A35_10B53133F708BD59_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[S](C(C)C)(=O)=O)=O | 38D4D58533C8C54C_8B0B974E4330A5F9_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C5=CC3=C(C=C(C=C3)C4=CC=CC=C4)[NH]5 | D62AD852385B63A6_BC7E88E36487E395_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(CC3=C[NH]C4=C3C=CC=C4)N[S](=O)(=O)C5=CC=C(C=C5)[N](=O)=O | E0C62A2A1AEC44F4_C0AE1EFE0ACEE617_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C=CC(=C4)F)C)=O | D658CC18DE3C5F79_25E0E36E27F0EB01_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C3CCCC(C)C3C)C(C4)=O)=O | E0AA2585EB3B7E2F_5EA77DDD677E9515_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)[S](=O)(=O)N5CCC4=C(C=CS4)C5 | 04585F02BAAD9D7F_287228BFCE06EAB5_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCCN(C(C3=CC(=CC(=C3)C)C)=O)C4)=O | 42D3F0C3AF2D9F50_28914B0EBAA9CD8E_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(OCCC)C=C3)OC4)=O | 175FC1011CDA245D_A3C9B84B312E051C_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N(C)C)(C)C3=CC=CC=C3)=O | 53FE3FEFCAD3D2F6_4F2542911F29A959_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N](C3=CC=C(OCCOC)C=C3)N=C4C)=O | 2A1BFBB4CDC19E96_2AA123DE50496817_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C[NH]C4=C3C=CC(=C4)C)=O | C6DBD83C31FFB104_90FBCAD2E291CB2F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CSCN3C(C(C)(C)C)=O)=O | 068A44460E089229_5379EEE679747376_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)C=C3)OC4=CC=NC=C4)=O | 8D69086C7895CD9E_EA83EB38DE616956_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=C(C=C3)[N]4C=CC=C4)=O | 4BB08FCC11F1A947_7393FD3B05398B73_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=C3)C)C4=C(C=C(C=C4)F)F)=O | 41C3063FA8354824_92E66DA6613C2F7D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C6=NC=C(OCCN(C)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)C=C6)=O | 5AFA3D1CE1A6F06F_D79248599F6AD434_6038_UN | 44 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=N3)C4=CC(=CC=C4)C#N | 5E49F4A70DB521E9_2BF0CFCE2CD7549D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C3=CC(=C(C=C3)F)C)C(C4)=O)=O | 25CA70DD4DBEBAEF_E1F988BC3386B08E_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3C=CC=N3 | 4DF20E5E32B3847B_5136353D31197615_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C35CCC(=O)N3C4=C(C=CC=C4)C(=O)N5CC=C | B8DA6995CA49183B_65E81FCD5B045689_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)CSC4=NN=C[NH]4 | A4216B47B048F8EA_5C8C67CC87858675_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CN(CC(C)C)C(C3)=O)=O | A378E4675697CA52_4D4E7F5691016A80_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCN[S](=O)(=O)C3=CC=C(C=C3)F | 84E9DFD27CB3F7D0_2072AAD7684C6391_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC(=C(C=C3)C)OC)=O | AB142FE46FB744F3_2E84D2BB6140D3E4_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)F)[S](=O)(=O)Cl | 5CE3ED3189A75E22_41CDB85A1EDDF2EF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(=NO4)CC(C)(C)C)C5CC5)=O | B3E4090211F6AE0B_47C43A03DD9DBA7D_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCN[S](C3=CC=C(C(C)=O)C=C3)(=O)=O)=O | EBD9B524D5CDE1F4_D0B5D6433D49E49C_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)OCC4=CSC=N4 | 5E6927182D4CA678_099A18EFF9154ADE_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(=O)C4=C3C=CC=C4 | 7AA3E91363D39F97_A8CE9D1B4D73F308_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NO3)C4=CC(=CC=C4)F | 40180EE58FBE4A7F_0B0698C99D1472C1_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(C[S](=O)(=O)C3=CC=CC=C3)N4CCOCC4 | 0AA40BCFDCB12B90_55C7E71480FEE95D_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C3=C(OC)C=CC=C3)C)=O | B27C6D0FDCC346A6_6496B961671C68DC_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)C5=NC4=C(C=CC=C4)S5 | 5F8BE2D1C840A721_DCB7FBA337FA70BC_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OC)C=C3[N](=O)=O)SC)=O | 28ABBC1D58D0FCBC_462EF90A0F1B6309_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CO3)COC4=CC(=CC=C4)C#N | AA4429AE1196915C_57759FEBA7BCFED0_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(NC(C(C)C)=O)SC(=C3C)C)=O | 5311D352823BC3C1_EDABEE87FAF453DF_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]N=C3[N](=O)=O | 5C80B1EDA3ACB7CC_FD3B3D33AF7639A0_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN(C3)C5=C4C=CSC4=NC=N5 | 04B592385FBEADD1_28E60B6399C1C0CF_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NC=C3)OCC4=CC=CC=C4 | 2DDB6B669E9BD0EF_DE8201C84B65C9AE_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](CCN(C)C)C4=C3C=CC=C4)=O | C2B92CDC3BF8BEEB_0B9DA2B34EEA95EA_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H](C)N(C)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)=O | 14F93A16CBFA5501_78E249BD41E9164B_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4[S](C3=C(C=C(C)C=C3)C4)(=O)=O)=O | E497C4DF1825754D_24F0707340056BEE_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N(C)C(=O)C3CCCCCC3)CC4=CC=CC=C4)=O | AC7DD3385B364BEE_B17B5737D2618936_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCO3)C4CCCCO4 | B92BA6261DFFDF1F_4B6EA6A1EEC50EF5_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C(C=C3OC=CC3=C4)F | 5D317AD92C33542F_502489D2C070A074_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCC34CCNCC4)=O | 1EAF84C6261F2792_3777160B31EBEDCC_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@@H]3C#N | E688E057DA711684_449FFC2034CD3D5E_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(CN(C)C)[NH]3)=O | 59A53E0377DBCA3F_3C402AE1513C5149_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@]3(C)C[C@H](C3)C#N)=O | 7BC12C61E727EE43_38693BBDD0724885_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CC(F)C3 | 2EE067493B8A5074_836F41D026E6F9E1_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(OC(C)C3C)C=C4)=O | 82B150BBCF3CE548_D8B2356311CEFCAF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4C3CCCC3ON4)=O | AA1ECF8916AD3C70_7309FA7EC548B0F2_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN[S]3(=O)=O | 50257574F6D5D5F5_5E6A07D7A0683C42_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3N(CC4=C(C3)N=C[NH]4)C(=O)OCC5C7=C(C6=C5C=CC=C6)C=CC=C7 | 542B3FDA00BECB05_5D28D16FD7F9B938_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=CC=CC(=C3)C)C4CCCCC4)=O | 63A4727082A4B36A_68B6E6B025A6796D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COCCC3=CC=CS3 | 02EB6111763E6BE5_690CC31C3C3A76FB_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]4[C@H]3CCC[C@H]3CN4)=O | C27E6E5363C01E61_4B746C508C30B6FE_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]4[C@@H]3CCC[C@@H]3CN4C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 5F533179CC123A02_AC668DAA4A2A4202_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(OC)C=C3C)O4)=O | 0B61D08C57EF8BF4_A1DB6F1B384D8B87_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(NC)CC3=C[NH]C4=C3C=CC=C4)=O | 8659B2D8A32C018E_809B301877917534_6038_DP | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C[NH]C4=C(OC)C=CC=C34)=O | F7530B3A450DA85E_E3CA97D1B8FFBE7A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=CC4=C3[N](C)C=C4)=O | 42D06FDE0F4CD854_E1415CBC52340124_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=C3)CC)=O | 712174908C1309B6_CE2F1CEF181A91E9_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=C3)CCC)=O | 6D7F5AE95851B236_28A33929E45E3C17_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N]3N=CN=C3C=C4 | 76A7DECD459F5B0B_46849BDCF98EBB5C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C6=C(N(C)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)C=CC=C6)=O | 0FCF902B6AAFD47B_48A5BCD232541623_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCC4(CC3)CCN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 9B0E16149F3F295B_E6F5085E46BBDACF_6038_UN | 45 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C4(CC3CC4)C5=NC=CC=C5 | 82B25218CB0DB613_7EB0B0C86E3C7731_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC5(C3)CC4(CCC4)C5 | 2BDB5FCF55D571E7_01F996A56E4EDA7E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4SC3=C(C=C(C)C=C3)C4)=O | 14C05E83151C4FA1_C5F10DA9C0E3FDDB_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C[NH]3)C(C)(C)C)=O | 88DB42E30995D923_47D46B6D13459277_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]4CC3=C(C=CC=C3)CN4C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | CDC47EBA965A45E7_FB31517A58FC08D6_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC)CNC3)=O | 2619488D31CFE763_58968E71D23D660C_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C5=C(C4(CN3)CC4)C=CC=C5)=O | 0CA69F8ED577C999_9E8BA6139F8CDCC6_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4(CC3CC3C4)C#N | AC072725316312AC_44E3F64173F2CD6D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(C=C3)C4=N[NH]C=N4 | 2438B031B0C23AB8_DACD6F4FE05617FF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3C[C@@H](F)CN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | 98133EB2D4093340_BDDCE2D917E3872B_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN(CC#N)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5 | 8FDA8B520D7CB486_049900D4259E35CA_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)[S](=O)(=O)N4CCN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | BBB7A59D03DCA5C3_9D18F24F87F04FB6_6038_UN | 48 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(OC)=O)C=C3F)F)=O | 4416848CEB43852D_711B7AA008680D6F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3CCCO3)=O | 904A3615C512D700_851477B571A73E1C_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=C3)CCCC)=O | 7B34C45A48C3BBB5_EFAE55682F40EF1B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCOC3C)F)=O | 9EE61078DCAE3859_61AF5E1BD062CE61_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(CN(C)CC3)S4)=O | FB73130F1E50A2A1_019F64DF7508F2C3_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C#CC(N(C)C)=O)=O | 5095C4803E9E90BB_6FC853045870CE5E_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CSC(=N3)C4CCNCC4)=O | 669402C8C6B110F2_C80347D2008B2544_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC(=O)C3=CC=CC=C3 | 2ECFEE1267905507_D038041E0398A411_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[C@@H]3CCCCN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | DA87B880BEB98B0A_1D67F0B532D2A207_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4C3COCCN3CC4 | 088C5DD17BDD2036_7D4157686AE3C6C6_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CN(C)CC3)C4=CC=CC=C4)=O | A0C11CD50F0F972E_881DAA3269399D3A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@@H](OC)CN3[S](=O)(=O)C)=O | A851814F7975A228_D3B392C891620623_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCO[C@H]3C4=CC=N[N]4C)=O | 26CC4012B3859D1D_2DBC911534A1D444_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)N4CCNCC4)=O | A0DC7DA140125FCE_2B5C2E461A379DD5_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CON=C3CCCCCC3 | 7AF28B83A43C7702_CC7085AFBEE4713F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCC3=C(C)C=CC=C3)C4=CC=CC=C4)=O | D8B82D6750CF3207_E54A1D3ED9D7F23A_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=C(C)C=CC=C3)C4=CC=CC=C4)=O | E8317488BDAA8C78_15D8790CB3718743_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(F)C3=C(C=CC=C3)F)=O | D48A9E3FDF25FE7A_A29746095F5FE1FB_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC34CC(C(OC)=O)(C3)C4)=O | BB0C5F5ED6456D5D_5115AAE16B0C22DC_6038_UN | 26 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.