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)OCC4=NC5=C([N]4CCCC)C=CC(=C5)N | DBC2433F2D6C305F_AE10196FF88AD047_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4NCCC=C4 | 1160E2351D1D4F10_1DEC5FA4C3AE6CD6_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NOCCC4 | 22A25C794207C169_35486B8B54A91DFE_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC#CC4=CC=C(C=C4)CN5CCOCC5 | DA2E00FAAC9BAF79_A976A33F90BC07DE_6031_UN | 36 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NOC(=N4)C5=C(C)C=CC=C5 | D36397B42B72A0C8_C8817E07D7276DCD_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C)C=C(C=C4)Cl | 76B965F37CF7D07C_DA918B2CDBDC1EA0_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(OC)C=CC(=C4)[S](=O)(=O)C | C5F36755E60F8654_8A572BE2A22B2552_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(OC)C=C4)OC | 9F8B49D083AC4D77_C9BAB35BBD2EB5E9_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C(OC)=O)N | B4CE03980E17ED22_40BFA145AEBF73C6_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCCO4 | EE8E5064F74479D6_FB9D21AF7B66B903_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4[C@@H](CNC4)C5CCOCC5 | 906865EA31870E6A_6A5A727611BBF1C3_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCCC(C)N | 65299EB2AEDE4725_78C69F4DCE67B5CB_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CNCC5=C4C=CC=C5 | D3407D454C858039_9783881403749B0D_6031_DP | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(OC(C)C)C=CN=C4 | 78939864A033D785_7E935AB57A901ABB_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC5=C(C(=C4)Br)C=CC=C5 | D099B7897CFB312C_0A85181D28639478_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC4=NC=CN=C4 | FC31F7A7D65C0328_B3543B7270085087_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CCCCC4 | A552D545B0EAD96C_558D624A3DEE59F7_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N=C(C)S4)C(F)(F)F | DD46ECFC324FC5D5_8429E6AF7E16D290_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)CC(F)F | 487869718DE605E4_C670C6BAEBA21B70_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[N](C(=C4)C)C5=CC=CC=C5 | 49E86D61A40CEA31_70E5A59233BDAC90_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4COCCN4C | A5E29ABF2BDD542B_773FA9CA15CB9A21_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=C(OC(C)C)N=C4 | 6F597441932A0C88_1404E0A0A5BBDA99_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(N)CC(F)F | 1FFEB70EF95E9013_9BD706AAB5ED1711_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)C4=C(C=CC=C4)C(F)(F)F | 76840CDBDF0C9ABB_6308D51915A0131A_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4[C@H](N)C4 | CF97D4287AC920E3_A4083189747CFD44_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C(C)(C)C)C=CC=C4 | 5DA5AEDE8E5D1A17_A112862352B1B32A_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)C4=CC=C(C=C4)Cl | 94B33CA8927DAC71_D2F96C228FC657DB_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=S)NN4 | 5D39C56D0B607857_490963415960A184_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCOC4=NC(=CC=C4)Cl | 7DD6B0F270BE4197_85E973815F540048_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(CC)C=CC=C4OC | 1F345CCFFF77CFC4_EBFB0A87C48438CD_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=COC5=C4C(CCC5)=O | 39CEEEA52339602B_A6304DCE27E2AE1E_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCCN | 12994569D18A240C_8AE2B80C19037EE2_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCCC(O)=O | 1BC29B2B10C8BC24_AAAFBD4B22B6CD0E_6031_DP | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(OCC)C=C4)OC | 1836FAD0660BC2BD_3DAE27FD4D941324_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCOCCC4=CC=CC=C4 | 4C0555A908DC9E55_52C6B61384B31F2B_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCN4CCN(CC4)C5=CC(=CC=C5)Cl | 7B1092C911B835D3_8B4DC9B54790E78E_6031_UN | 35 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=NC4=C(N=C(N)N=C4N)N=C5 | D65D159A73F99F32_E9E0916BD4AFEC1B_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)C4=CSC=N4 | 45178C012C2C3B0E_F9E7A3B71B4B07A0_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)CS | EED5C7F25B1AC7B1_FE55BDB34B635E3D_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCCN4C | 25193DAADBF3EC78_EDE251B6A50E5E5B_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC6CN4CC5CC4(C5)CO6 | 8D28C13C01EA91A3_48A78E68E7DD20E5_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC5=C([N]4C)C=CC(=C5)Br | AF839D128E1A366A_D08956EE9BAA5455_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(C(=C4)I)I)I | D8C63A61C6E050C1_351237D523F64D57_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NN=C(S)[N]4C5=CC=CC=C5 | DC9C3A74697F0EE7_C24C263D0D550C1D_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=CC=C(N4CCN(C)CC4)C=C5 | EFB19BE788156C62_7C72219EBBE41B90_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=CC(=O)N4C=CC=CC4=N5 | F0A02543CB7FA095_17C65D5901602E12_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=NN=C(C4=CC=CC=C4)[N]5C6=CC=CC=C6 | 9AEB75BCDF55EA31_1FB539AD96832BCB_6031_UN | 37 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(OC)CN(CCC4)CCC#C | 13BF42D91C07A39A_68DA5932C142362D_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H](C(SC)(C)C)N | C3C7E7949DF6661A_5A50CE231336BC49_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C[N](C)C=C4 | 51B80516948066FD_0B7211CE21201650_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CN)CC4=CC(=C(C=C4)F)Br | C5CA5288F38AEEF1_12ACB73916D9B1D1_6031_DP | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CN)CC4=NC=CC=C4 | 960FB919C93BFBC5_655516F8862A5549_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CN)CC4=CC=C(C=C4)Br | 98231A1B684C043D_22146DC5B8D7CA8B_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C=C4)C#CCF | 98CC13047D662650_92B84D3D26796983_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N=CC(=C4)C(C)C)Cl | F7FF81C6E1643DB5_1FBD11B50419775D_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC(=C4)C(C)(C)C(F)(F)F | E373B929E15A3BDB_D7BA7C9BD689705D_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(COC)CCNC4 | 583C41B1E5D8AEE2_7852EAF9AC588EC5_6031_DP | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4N(CCC4)CC5C(CCCCC5)=O | C946AEABF4F36F75_B404913ADF3BD104_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CN=C([S](C)(=O)=O)N=C4 | C900F727C942F83E_94821A7849514950_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CN(C4CC4)C(=O)C5 | 261CAE6BBE0A46B6_1D42C75B780C4951_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCI | FB31E58ED0BCCC1E_42BB09CFA4A79AE2_6031_UN | 23 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NOC5=C4CNCC5 | DF12A6FE3B03802E_F3DACC8C135B741B_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4OCCN(CC)C4 | FD4446876BC62470_715A9EE7E9020ADF_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(C(OC)=O)COC4 | 10120895EF251F77_14C01169973459A5_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(C)N=C4Cl)Br | 6FDCEE01C53624B5_2F0EF7C14FA5D722_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC6=CC=C(C[N]4C=CC5=C4C=C(N)C=C5)C=C6 | 04BD2539AC1ADAA4_4E9E15795D1ACC93_6031_UN | 37 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CN)CCCCC4 | 7D73EB9133653EDD_3CE683B67D3858C0_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)C4=CC(=C(C=C4)Cl)F | FF833BA56D6ABA2E_1E6682056B995C09_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(C)NCC4=CC=CC=C4 | 5571A5A88B04A3BB_0AD33AE71C9782EF_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=CS4)C5CC5 | 084B80E012575722_416617E3DB50B087_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CNCC(C4)(C)C | 577A03405F434139_BF1E03421F4FCFFA_6031_DP | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N(CC)CC)C | A04B19154730C8B3_6C80F5CA3696F5AA_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC[C@@H](C(C)=C)CC4 | E92636F91B360701_6193040440573FA9_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N)C=CC=C4Br | 58EF2CB395E06346_C193D5D425E3A4DB_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=C(OC(C)C)C=C4)Cl | 168ED540F2E05091_EA619FC4F22C4D43_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[CH]4C[C](=[CH2])C4 | 958182630D05455B_C6ED703BC1590C00_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CC4COC5 | D2BDB6126AE32E17_114BE67EFD30F991_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC4CC[S](=O)(=O)C4 | DF1B266E331D062E_71DD9606D753534E_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCN4CCC(N(C)C)CC4 | 8CF58031F149EAED_7719538AF012785E_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCNCC4)CC5=CC=CC=C5 | 99F90A41EDBB0223_FCC1C4B6FEE6775B_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC5C(C4)C5(F)F | 8DE8467450DEE0EA_02A20643D6D1441A_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4C5(CCNC4)CCC5 | 1BB16F06953A4425_DC6112725B220E5C_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4CC[C@H](N)CC4 | 1206C3E51AC323C8_77B9CA3C7023F9A9_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCC(NC)CC4 | 85D65D660A1F4F13_56FB95B7DEAFF39A_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC)(CC)CC | CA0720BB7B29EA3C_1C71DAA247C17DD9_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(C)COCCN4CC5=CC=CC=C5 | 0E8CDFBC7BD28C7B_1856F69D0616568D_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=C(N)C=CN=C4 | 32A34F439905AAFF_4B0A25B4E4FE6783_6031_DP | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=C(C)C=C4 | FF724A6A3DA5A9BC_3A057702013EBAC2_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCOCC4)C=C | 47D772EEA6E44709_1255FD3E98BC5058_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCN4 | D9B36FC18010A410_81E8DFAB00E7418B_6031_DP | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(F)(F)CBr | 88DFB15C24A8CAA3_ADAD0090383B1964_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC#CC4=C[NH]C5=C4C=CC=C5 | E692ECEC18EBF948_37E19EA65124ECB3_6031_DP | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCSC(F)(F)F | 835AD8B0F8A429C1_CD83D129337C7655_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC4=C(C)OC=CC4=S | 910EAFCC49E1BA48_2B06FDC210B8B342_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(=CC)C | 6762AEF6E89A512C_F91F48D0470C73DA_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CN)CCOC4 | F4D0803085C65488_D0A1385378ACDF10_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N=C(C)O4)C | 851543AE0216A5EC_E471C8E674027349_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4(C(C)C)OCCO4 | 8F111D4FD5D0A726_F846FF8896816296_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)(C4=CC=CC=C4)C(F)(F)F | B23B418079433737_225D93B25AF471E8_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CSC(=N4)Cl | 5AE6CEAB173DA14B_6F405AA5128722C8_6031_UN | 26 |
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