smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3SC(=NC)N(C3=O)C)=O | 91B2E50BA9A446D8_B0000D145EC3CA98_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=CC=CC(=C3)CNC)=O | D675C35A4406232A_C4167A07AAF610EF_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC=C3F)[S](=O)(=O)O)F | F33B673051588CFA_112B01778B2B3DC3_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[C@@H]3NC4=C(C3)C=CC=C4)=O | E5B7F7A68C5E83EC_3E6919BDD874246C_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@@H](N(C)C)C3)=O | 73002EC47945FE6D_577BDA4B39E0B0BE_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCCNC3=O)=O | 29A193AFA7C42D3F_86DB1916AF5907E5_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CNC(CO3)(C)C)=O | DA1581C938702453_A139C1EDCD5B6F91_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C=C(C(OC)=O)C=C3)C)=O | F381B746BA068083_9B4BF1AF4D53547A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCCC3(CCC3)C4 | B3ED30B5D94E1394_1588B5724B9D177F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@@H]4CNC[C@H](C3)C4)=O | E87E80FEBCDA80BB_D8F7E60268F9154B_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C4=NC=C(C=C4)F | 01F3FB2769D3D11B_E7A5862F149EE678_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=C3)C4=CC=CC(=C4)OC)=O | 7E5F2747D461BB82_A00A905BEC88CFC0_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC(N3CCCC3)C4=CC=CC=C4 | 86542B93FBDE2136_8BD6AF4F9BDED732_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC6CN(C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)C7(C6)CCOCC7 | C0652D830707D97D_A1EA11BC2993216B_6038_UN | 44 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)CC4=NC=CC=C4 | 907705728DA3FA42_73825796B5913081_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCC)CCC)=O | 36699FEC11C67352_C0689B2B86C8D202_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CC[C@H](N(C)C)CC3)=O | C6298D0EB8DDA951_6B3C015AE15E083F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=N[N](C)C=C3[N](=O)=O)=O | BF5156F989FDD9A4_86AA99C409122B7D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)C4=NN=C[NH]4 | 8F24E729219AEB42_D9B0B4C58D6997E9_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCC(C)(C)CC3)=O | 4A4B3888E625174E_2784164274A50EA7_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C([NH]3)CCCC4)=O | 4D580B1E3DB08907_7AC74A89AB53E36B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN(C(=C(Br)C3=O)C)C)=O | 668590426F5CB80A_C54F3C66CE4EF2DA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)C4=NNC(=S)N4 | D6CC9EEE943C18C9_07A90977300B7435_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([CH]4CC[C]3(C[CH](N(C)C)C3)CC4)=O | A2F86A2267B73BB6_122BEAA222F97EEB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)N4CCCN[S]4(=O)=O | 16A7711F7A661CAC_CC04E547519C6E15_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN(C(=C(Br)C3=O)C)C4CC4)=O | B7DF7D020E561A11_BAEEF5FF48DB0989_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CO[C@H]4CNC[C@@H]34)=O | 46783345862C66D9_16367A05C8C75E5B_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=COC4=C3CNC4)=O | F881D0C07DC5B785_A925C99D877361E1_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3N(CCC)C(CC3)=O)=O | 28C140E34F5357FD_3158550E29E94897_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=CN=C3)[N]4C=CC=N4 | E22B05CF35DEAB49_3FECC53F4E6AE56A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C#C)O3 | D9550BF40C170AC8_3C29372B1DBB7A48_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCOC3=CC(=CC=C3)[N](=O)=O | 4AE21E100E519B9E_7E3C802DA274F8B0_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3C([C@@H]([C@H](C)C3=O)C)=O)=O | 5745D110268C18DD_94761D73DF2472C2_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)CN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | D2A41C10973507CA_C710571AC2F48C11_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C45CC3(CC(CC(C)(C3)C4)(C)C5)F)=O | B4AEFDC7A2D4A3A2_29851083E8DBDCC1_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=C3)CCC)C)=O | C6C0E695F2D9B409_522D0A777B5939A2_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4CC3(CCC3)CO4 | 8C023F5F7B2F6513_4F9874C2E1BB453F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)[NH]C=C4C#N | 6B2E6AEF0F83C0C8_669CEE7E2E415C4E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)C5=NC4=C(C=CC=C4)O5 | D4A77D3DD7F65E6B_65C9EFD2B120042A_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)CC4 | F602EF8161C4D3A9_E78DD6AA1ED77DA6_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@]3(C[C@H](C(OCC)=O)C3)F)=O | 416754BCF2E807BF_09246C16CF0A63AA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@]3(C[C@H](C(OCC)=O)C3)F)=O | D2CF6DA2ED0BF4EF_BAB43F2EF492A75D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3C(=O)CC4=C3C=CC(=C4)F | 16CDDA03F752FB81_6BE503483152C960_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C(=C3)C)C)=O | E8BA3AD91F666947_071DA2FAFED7A49F_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=NC4=C3C=C[NH]4)C)=O | 5B40EFD4849279EE_93D9C55D210D2225_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=CC4=C3OC(C)(C)C4)=O | FDB56B4D76F3252B_2D59DC17DE3E735A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)C4CCCN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7)=O | EFC0B4C6EA86930F_23EAE359F685BFC1_6038_UN | 45 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCCC4CCCCC34 | 1FAA8C619954A69B_3D4A49E3625E2091_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C3=CC=C(OC)C=C3)C=C)=O | 42FBD5FE30CB0239_4808615D5AE1917E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NN=CC(=C3)OC)=O | B61AAB1C63345FF8_CF4980F6CBE964D5_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(F)OC3=CC(=C(C=C3)Cl)F | 6F891C0A07CA6EA8_3AA8EA0B6BC82765_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N)N=C(N=C3)C4=COC=C4)=O | 6A0279FB3B4553AB_01FF8F46C6425DCF_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3OCCN([S](N(C)C)(=O)=O)C3)=O | B754F88677068328_BF715E52FB4ADEB9_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(C)[S](CC3)(=O)=O)=O | 1B039DA19BFBCE70_3F2CDD0B8C1FA894_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(O)=O)C=C3)F)=O | 5CE6AFEFD30A6E3E_DBC4038CCEA15C18_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3CN(C(C3=CC=C4)=O)C5CCC(=O)NC5=O | 02CE7FB71508C373_CC81A18F523AB8EE_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3C(=NC=C[N]3N=C4)N)=O | 1E9479750126ABBB_9BA99A33FF53D313_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCNCC3)CC4=CC=CC=C4)=O | 833B7FEF80392511_1C67D140A515B793_6038_DP | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C[NH]3)CC4CCC4 | 1918F3E3FB9375AB_69B67A0E6E08232E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CN(CC3=CC=N[N]3C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | D89D0DFA571C37EB_0C2EB2EF23A83D4B_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]4[C@H]3CC[C@H]3CN4C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 6F9C82D6BDAD1097_8EF1E88B1D8DA8EC_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(C(C)(C)C)CN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | 26EEEC5033CA416F_A1811191483622CF_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)COCC4 | 1C84C8B30B5B9D12_207B68DE87C10949_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3COCC[C@@H]3C4CCN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | BA4597126E0891E7_C1416DC7964EE2D3_6038_UN | 45 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(CN3)F)=O | 367CFF3B05C4AE2A_31F668480ED1000B_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(=NO3)CC4=CC=CC=C4 | 6C3787C7833C616C_D3CE33D57A57E1E7_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3(CCC#C)OCCO3 | A8DAD952904F8469_C03A2049E49A257D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)CC4CCCNC4)=O | 003F4644798A06A9_B5363EFDBDE003BC_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(F)C3=CCCCC3 | ABB436CF1CB69790_A90D25456E7451D4_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)OCC5=NC4=C(C=CC=C4)S5 | 3D39E7A3FD16C042_E9D50DFC0599DDF9_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(C)SCC3)=O | 406432F864D85C44_8E4F75E8CB4EBEF7_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[CH]4C[C]3(C[CH](F)C3)C4 | CF0ADA3EF40C0A6F_06E179A4782967C5_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC4=C3CN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | B68A30990C6C0477_DC9B2E704C189F6F_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C4C5CC3C(=O)C45 | DA4B966B6B2CBAF3_8C14A8884C737C72_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCC3=NC(=C[N]3C4)CC)=O | CB6438236235B466_47276EC9EE794D37_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=C3C)C4=CC=CC=C4)=O | 199A0A8E99C9E370_4D6EC5E4ADC65A4A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)[S](=O)(=O)C4CC[S](=O)(=O)C4 | B2B3A60B3663CC1C_B890814B48E5D180_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4CCC=CCCC34 | C318A9FAADF4872F_281C9EBCDF616021_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4CCCCCC34 | B9067F51372A3CDE_2D4551E1E09130F5_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4CCCCCCC34 | E2FE9D4F8BC998B7_6FEB82C2D50DD1AC_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(N=C3)N4CC[S](=O)(=O)CC4 | 6E9E56652D84048A_4DD9D532252781D7_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=N3)C4=CC=C(C=C4)F | 5698407F29541678_EA24E5D781F1B034_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3COC3 | 3C06A04FA9B45A3B_B688077A147E80F5_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=CN=C3)[N]4C=CN=C4 | 57E1DE18DD666F40_A636B31A82726316_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(C=C3)C4=NN=N[NH]4 | 088BD69E4373903F_302A553CEBA53CA4_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(CC)(C)O3)=O | 6C477FB25CFD80E9_4EF321AB1DF7B162_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCC(=O)NC3=O | 7CE7E04CEAFF3E6F_CA97EE18B7803E22_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=C(C=C3)F)Cl | FCF0E74BCFCA0005_4C95413A170E239F_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCCC(=O)C3 | C801B4F32EDA18AF_482C9D51D4825FCE_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)C=C(F)F | 1B86AC1F0AAA741F_5F4DED2160CA35AF_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@]4(CCC[C@@]5(C3=C(C=C(C(C)C)C=C3)CC[C@@H]45)C)C)=O | C4D05AE2D98BC961_2B380A3F71EF55A3_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(CN3)C(C)(C)C)=O | 1943B6E41CE255D0_6DEEB9248A3DAD62_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC7(CN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)CC[S](=O)(=O)CC7 | F7173F4DCBF229C5_A9D907651D530D7D_6038_UN | 45 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCC(CC3)(C#C)CC4 | 332974B9B74270A6_D4FC09FD3BF78592_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)N=[N]#N)=O | DE0640DF078F87BE_6A1AC87C5AA2F684_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3(CCOC3)O4 | 4150CA48B20DA4F1_6211A1BD1FE2BBF3_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC(=C3Cl)Cl)Br)Cl | A058E6BAEF9BC96D_DC6A6C4A10D9EE1F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)CCC=C | C7030DA6EBCF8103_FFDBBA2B09069070_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3CCCN[S]3(=O)=O | 655951C6A753F5D2_FA22435D057FF369_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3C=CC=CC3=CC(=N4)N)=O | 12794E3E3899A80E_91D4452F5BFE70CB_6038_UN | 27 |
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