smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4C=C(Br)C=N4 | 6F6010C218A8EB67_7F39AA2B812F882D_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(C=C4)F)C5=CC=NC=C5 | 29654195335598F8_86B74647E7279D7D_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CC=C4)C5=C(C=CC=C5F)F | 0F295AAB2189A6E4_87B4C15434435FA1_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC5=C4OC(C)(C)C5 | F249BC030F00EBFE_34CF8FE254624F2A_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C[N](C(C)C)C=N4 | ED441ECF7ECAA7F3_B5A93AE8F3168552_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[N]5C(=C4)C=CC=C5 | BD90047B52F13135_765AFD036F5F9C35_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CC=C4)C5=CN=C(C=C5)C#N | 5754B08ABDBE858B_855BD7632511A503_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CC(=C4)F)C5=CC=C(C=C5)F | 2F137DB8EBA2A726_9D24EA38FD9A3867_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N=C(OC)C=C4)C | CE55FFAACDB2BDF5_FCFFFF22078C46CC_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCC=CCC4 | 0FB2871958A60B13_B64FE4EBAF99DDC2_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=CC4=C(C=CC=N4)[NH]5 | A1B86EF1FD9E255A_21163853A6EF38E2_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CC(C)(C)C4)CN | AC30344DF17DFFD1_72F2CD82C9227870_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC(=C4)C5=NN=C(OC)C=C5 | 0D2B45E56766AD0E_BF08827455A5DF8E_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CC(C(OCC)=O)(C4)C6(O5)CCNCC6 | BDEBCA08F0647E30_C1FF17B486121C71_6031_UN | 36 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@]45CCC[C@H]4NCCC5 | 83D4979991C78AA2_845541BB27E69F5D_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CSC=C4C(OC)=O | 793B5A77BED0CF76_6CC58E6AD93CE466_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4OCCC4C | 07C928947C639582_6066D1EE3261C843_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]5[C@@H]4C[C@@H]([C@H](N)C4)C5 | 66B930819A8C9620_F1011F75EFCCCA46_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5OCCN(C4=NC=C[N]4C)C5 | 4D3AB11D86F0DD62_F759A5E8A8EE9B8D_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=CC=N4)Cl | 8836F7129D227A97_AE7189CA69D599A4_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C=C4)C[N]5C=NC6=C5C=CC=C6 | E529A258C2DBCFBD_E6B8B21F4698CE95_6031_UN | 36 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C4=CC(=C(C=C4)C#N)OC)C | 85A7D5D83A371D5C_29B4724E7FB32BA7_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4CC=CC[C@H]4C(F)(F)F | 92B2F537FA533658_8A3ECF2AE51C3AE8_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCCC4C(F)(F)F | DA2902842E179A66_4B1863A7B78BDC57_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[CH]4C[C]5(C4)C[C](F)(F)C5 | 3B30F8F18D8A3894_457062B65C591BAD_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCO[S](C4=CC=C(C)C=C4)(=O)=O | 37CFA18ED193EEC1_C42A169FFC07ED55_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CC=C4)C5=CC=C(C=C5)F | 52367A3B03B7D3A9_04F2D320BC55027D_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC(=C4)SCCC | 378FE4BFBA77275A_3A18FE96B00C6FA3_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4OCC4(C)C | 58B24DE34F8CA6BC_4737F784948511DD_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CC=C4)C#CC5=CC=CC=C5 | E19112EE521E983F_1953BDD660374AD3_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(SCC(C)C)C=C4 | DEE0D0D3E5FF398D_2902352490A27F3D_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=NC4=C(C=CC=C4)[N]5C6CCNC6 | 183348AD53DCAD26_24350168493F8B88_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC(C(SC(OCC)=S)(C)C)=O | 8B636119DF7B4321_D8B79977B1367313_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NOC(=C4)CC5=CC=CC=C5 | FC7198DA4F0A116C_49B4030EF0C14198_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5(CCOC)CC4OC4C5 | BEC66CC961C872E9_74F6288AAEA8F8C9_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCN(CC4)C5=CC=C(C=C5)C(F)(F)F | F7BBA71B0DE0A073_5C05D3A29A3CE220_6031_UN | 36 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC56OC4(CNC4)C(C5)(N)C6 | 2A34B9460AD5FCE1_0B39BCFFF7979EF0_6031_DP | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[CH]5CC[C]4(C[CH](N)C4)CC5 | C987980DB73C8543_A7DF20AE310FA0EF_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C=C4)SC#C | 779F0255ED61F2AE_CAC19D9D36C1D830_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NN=CO4 | 928421CC450FD027_8CA294A54562C40A_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NN=C(C(C)(C)C)S4 | F8C056D152CB0F4A_41CD57850B5D72C8_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4CCC4 | CBC69D9E4811D561_D051A42C35EB9098_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4C[C@H]4C#N | D2A767039EF0B602_2F9CF6D6C3784530_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NOC=C4C | 4E484AF43F2B001D_49652FEBD70442E5_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CCCN(CCC4)C5 | 05597435A7835917_7EAA63C313909888_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4C5CCCC45 | 5C671B41D9BD55E6_2952E40665324E4F_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4C=CCN4 | E0F07F0E15EA96A8_81AE4EC69552BB66_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=CS4)C5=CC=C(C=C5)F | D66AC6BCC9783788_F2DE588F0E9110C2_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC5=C(C(=C4)Cl)OCCCO5 | FBF794472FCEEC3F_7BEA7EBBF3A5F6FF_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CN)COC4 | 8A9548597950D759_18BE32A73F375556_6031_DP | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=NC=C(C4=C(OC)C=CC=C4)O5 | 9A514D741B3751D9_FF86A245D3DAA6B5_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C(CN)N)C=C4 | 52718B0BD27231D9_CD359DABA02199DF_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@]45CCC[C@H]4CNC5 | EF02703FF5588F69_E57CBB922D9FDE93_6031_DP | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC=C(CCC=C(C)C)C | A9ACFDE607CFBCAC_C34EE6EF322E77E7_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCOC)CCC4 | 972E67C9CF64CBF5_A8244E720DBC2F14_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(C4=CN=C[N]4C)CN | F019640AD45D9983_CF069AA0BFDC752A_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CN(C4=CC=CC(=C4)C)C(O5)=O | C5513015E5519296_7FC42612CB534D63_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@]45CCCN[C@H]4CCCC5 | 5A6A9EC1173AB36E_C534500A039D625F_6031_DP | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4N(C)CCOC4 | DC2AFA32E0897CCE_9E4DB746FCC8F79C_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NOC(=C4)C5=CC(=CC=C5)Cl | 8A9B369C55EEC3E3_26C58C8150AAEE53_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(N=C4)C)C | AE65CEF83C27A7E0_2B63C0EC37562DB0_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(C=C4)F)C5=C(C(=CC=C5)F)F | 2B9C2BF30834DC56_6AAE0D82986F03FB_6031_UN | 35 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=CC4=C(C=CC(=C4)C(OC)=O)C=C5 | 48D3350E21116B73_DC66FE03685674FF_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCNCC | 3FB9E02984BE4943_270C6213E0CCA807_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[N](C)C(=C4Br)Cl | 2999A3E8A1D8485D_AF97C9E943A85811_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CC=C4)C5=CC=C(C=C5)Cl | 609F72577176AD1F_9A00E50E1E40F4EF_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC[S]4(=O)=O | AF2C588B9EA12C57_082EBB87DE601B5D_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(NC4=C(CC)C=CC=C4C)C | BDE63A677F36C19A_D0D27C1EA60EF672_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC4=C(N(CCCCCC)C=CC4=O)C | DABA751754DDD66D_BECF65A9B0B5B66A_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC5=C4N=N[N]5C | FFD8087827C023A4_AC6C636F1370FF9B_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC(F)(F)CN4C(=O)OCC5=CC=CC=C5 | 7D41BA21598A08DB_741BC130011EADB7_6031_UN | 37 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC(C)N4 | F05C8CE6CF595588_2FC16558DE09DEFE_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[NH]C5=C4CNCC5 | 3462441BF3053580_720A167AA4F67129_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[N](C)C5=C4CCNC5 | FDBA0821AA717452_5E29619757002725_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[S](=O)(=O)C4=NN=C[NH]4 | 9ACAFBD9769BA5E0_40B199B6FEFC03E7_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)C56CC4CC(CC(C4)C5)C6 | 6755D151B2719DFD_33288262281B8D7A_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC(Br)C4 | EE605397B531EA24_035B8BE24FDF49D9_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C]4(N)C[C]5(C4)C[CH2]C5 | D54466D51284BB06_89267A5E5662DAFD_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4C(C)(NCCO4)C | 7D37FC31E5BA22DC_DD860B80AC5C9454_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5(COC)CC4OC4C5 | D11D59C9625845CA_9BD61F35C151D30B_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(C(C)(C)C)CNCC4 | 01C23E2C078D98AF_E64FD984CD425A21_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC(=N4)C(C)(F)F | 5241769CE02048F9_EC7711296814F653_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCC(C(C)(C)C)CN4 | 4C63572A620018F1_0B3D5FCC2281E7FF_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4(N)CCC(F)(F)CC4 | A207B160BFC08014_91C2FD51C8EAF1EF_6031_DP | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CCC(CN)(CC4)CO5 | DE352E449B833BE9_9F7CFEC69CFE32E5_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@]45[C@@H](C(OC4)=O)CCN5 | E39CF9FBC7CA36C7_7D7FC961206751AD_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[N](C)C5=C4CNCC5 | A3864E38C6800BA9_4DBB0AB26A0E5D99_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=CC(=C4)C5=CN=CC=C5)F | 730BF4E57A6F5ED9_0B55C07FF8835A67_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CC(N)(C4)C6(O5)CCC6 | 3FFA193902855ECE_46B97DE278A707B4_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4OCC5(NC4)CCC5 | 39B6F6A652FD216F_9DDB4621DC81FF67_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4C(CCN4)C5CC5 | C496F5361C853140_64EF37C635CD09A8_6031_DP | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CC(N)(C4)CO5 | F7DCCECD3978DEBC_44D3DFA86AC22646_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC(=C4)C5=NC=C(C)C=C5 | F0B306B72BCE6E31_3DBE0C4ECDB43C44_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C[NH]C(=N4)Cl | EE8827F963F65B05_F16212C3F2642430_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)C4=CC(=CC=C4)I | AE2AD98740764FB6_A1142B737D8FC1BC_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC(Cl)C4 | D3C9F5530771CA7A_D070D61CBD2D70E0_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC5=C(C=C4)OC(=N5)S | 140AD94E6067A1D6_FD7F5479F7712B74_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[C@@H](N)C4=CN=CC=C4 | A6E9FD7FF2CCDD9F_0051B8326F8B1A91_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H](OC)CN | 20BF538DEAFA674C_F5C4AB629A908546_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@]45[C@H](N)C[C@H](CC4)C5 | 805C3A1429B70245_6C88AEABCB0088BD_6031_UN | 28 |
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