smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC=C(C=C3)C4CC4 | 3DD8214BE40C8046_36E4103032877298_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C([C@H](C)NC)=O | 78E5323DE10BD99E_98EF58F952EE2D62_6038_DP | 22 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C)[N](N=N3)C4CCNC4)=O | 515570B547767808_C50FE771718A6E06_6038_DP | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3CCC(=O)N(C3)C4=CC(=CC=C4)F | B6AE28E60BF6144C_CC1D8CFD4634BDB4_6038_UN | 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CC3=CSC(=N3)CC4CCCO4 | 52C09D5F40034F9D_862BF8DBE3FFADE3_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(CCCCCCCCCCCC)(C)C)=O | DD566B416760BFF6_D7BDE9782E3DE3A8_6038_UN | 33 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC=C(C=C3)[N](=NC#N)=O | 3A909DE9634EA336_F00FDF79E50D5AC8_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C([C@@H]3CNC[C@H]3C4=C(C)[N](N=C4)C)=O | A8ED468300726E4A_2C2D81C2C5870684_6038_DP | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3CCN(C3)C(=O)C4=NN=N[NH]4 | 45E2F80D98C49298_3B6714F3770E6174_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C)[N](C(=C3)C)C4CCCOC4)=O | C2F9F334D9C8EE99_A1C92A742518388E_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C)[N](C(=C3)C)C4CCOCC4)=O | 785BD24AEC3ACC7A_7A2E9E9CF9537D65_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCCCCN[S](C3=CC=C(C)C=C3)(=O)=O)=O | AF7AD5AD075FC60B_E18AEB47CC60FA99_6038_UN | 34 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CC(C3=CC=CC=C3)[N]4C=NN=N4 | 7B2FBF13536B85DA_7B59F6C33DDEC525_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C[N](C)N=C3C4CCOCC4)=O | 5521978BEABDF9D4_7EDCDF5331F5A950_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=C3C=CSC3=NC=N4 | FD4D294C9962262F_977506BC741002B2_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3(C[S](C)(=O)=O)COC3)=O | 1BB0BF75E779AD9C_E4ABCCB9083C7486_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C)CC3CCCO3)=O | 7C6D825A365021F5_0C3B56990C5DB5E4_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3C4(CN3)CCOCC4)=O | 65DC07020C28A2EC_311462424FD0D2F5_6038_DP | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CC3=C4C(=CN=C3)C=CC=C4 | 24594A363E6A2BD7_B1980B4EA50B16E7_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3(C(O)=O)C(C)(C)C3(C)C)=O | EBDE309DD72DDBE6_C75CE93D4705A153_6038_DP | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(OC)(C)C(=O)O)=O | 4660FCC9E1E4BA64_209CB4FF15B922D3_6038_DP | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)[C@@H]3CSC(=N3)C4=CC=CC=C4 | EF8898E3197BAD06_E53904C3B22E106B_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3C(CCCC3)C4=CN=CC=C4 | 135AA4BB97C33F0B_602A4BBCC5CE6522_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C)CCCC3)=O | 6A7FA9E0FA995993_1E38D0809542E7C9_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CN=C(C=C3)OC4=C(C=CC=C4)F | 660180ADD6AF3596_E52161582C960924_6038_UN | 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CN=C(C=C3)OC4=CC=C(C=C4)F | 4C018D3BAF03DA89_20E2F560BE6052E7_6038_UN | 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3C[S](CCN3)(=O)=O)=O | 0A052927DE5C9955_5E1B822256402ECF_6038_DP | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC=C(C=C3)C#C | 14CE762A50BB45DC_DE54F3A6A24D489C_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CN=C(C)O3)=O | F043438B3A6271AB_C56F4CB17325ABB6_6038_UN | 24 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C)C3=CC(=CC=C3)OC4=CC=CC=C4)=O | D0778240DCED878B_11546EC76989F93D_6038_UN | 33 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CC4CNCC34)=O | C78BE37A3B1F7EA4_1E37AFC32ED654A1_6038_DP | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)[C@@H]3OCC[C@@H]3C4=CC=CC=C4 | D7BC60D188F09277_3D283950AE9D46AB_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C([C@H]3OCC[C@H]3CC)=O | 5B0082CA11A02B5E_3CFF2999BD062A37_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CC3(CCOCC3)C#N | 0167A39DE7CC1B5D_9C9CC80EB4D7F6E3_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(N(C)C=N3)=O)=O | 392AF8F41450A198_871AC7984384E64F_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CN=CC4=C3[N](C)C=N4)=O | 5A7D91E54889ADEE_88F8F84DBA3DF834_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4CCC3(CC3)CC4 | CCC3887478112C15_1BDFFA9FCAD54754_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=NO3)C4CCNCC4)=O | A332804DA9DADA90_A59C84E9BD950CDA_6038_DP | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4CC3(CC3)C4 | 3BFADE1703C417A2_58B4592CF62A7F29_6038_UN | 24 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C=CC[N]3N=CN=C3 | 839EA82FB0F3839B_49F15C9E27042F0C_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=CC4=C3CNC4)=O | C1231AF93F90524B_A49846E35FB82A3F_6038_DP | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=CC3=C(C=CC=C3)[N]4CC5=CC=NC=C5 | 868428DB95B72776_7C92685C27069F4C_6038_UN | 34 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3OCCC3C(OC)=O)=O | 159129F8E58FCFC3_92B7C617B2ED47EC_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3CC34CCN(C4)C(=O)OCC5=CC=CC=C5 | D61F840BF0BD481B_C2AB961046D08121_6038_UN | 35 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C(C=CC=C3)C[N]4N=NC=C4 | E997B48E33C474E7_7CBB7BA88CADED32_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CC=CCC3=CC=CC=C3 | D284CB5F88AD71A6_37C2C86307B87C73_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C)C=C(O3)[S](=O)(=O)N)=O | 6D032C644246CE1F_C145AA7503272A49_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CCCCN(C)C3=O)=O | 79EFB13946C31337_57C128A05D21190C_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3N(CCC3)C4=NC=CC=N4 | 2575C4A00AE1C4D5_6D100DC95A566873_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC=C[N]4N=NN=C34 | E9132C3CFD8CC154_03BA424DA551FA8B_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=CN(C3=C(OC)C(=C(C=C3C4=O)F)F)C5CC5)=O | B9C32049D7378780_86704A8B15B30FCA_6038_UN | 36 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CN(CC)C4=C(C3=O)C=C(C(=C4)N5CCN(CC5)C(=O)CCC6=CC=CC=C6)F)=O | 1EBF328FD012CFD2_F8074ABEEB2DFD39_6038_UN | 48 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C([C@H]3CNC[C@@H](C)O3)=O | D39FC485EFE5EE9D_01815C685C87174A_6038_DP | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CN4CCN(C3CC3)C4=O | D49DB2BF380A5A38_3635505D5372ADBB_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CN(C)CC(C)(C)C)=O | DADBE95A7BD152F9_4B022039ED0B277D_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C[N](CC)C=N3)=O | 3F72C5994DFB0D56_1FA3B1B02517C574_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C#CCN3CCN(C)CC3)=O | CC87CF6B6ED8D41F_931A2AC086601EC3_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C=CC3=CC=C(C(C)(C)C)C=C3)=O | 3FE0E1C08A9BE38C_B52CD9FEAC73E060_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CC3(CCOCC3)[N]4C=NN=N4 | 8AA2478DB8ECAB8E_02F89DA6E5AB188A_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=NC=C(C=C3)C4=NN=N[NH]4 | F45BB1568BE09B47_A90AD289FC4C7ACA_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=C3C=NC=CC3=C(C=C4)F | 6F0F35207DAE50A3_E0FDBB2EA416583E_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CC4=CC3=C(C=CC=C3)C(=O)O4 | D2E292F798CF8B98_B603408A85B1BF7D_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=C(C=CC(OC)=O)O3)=O | 3B6B84E8046AEAD9_31BA520309BCA826_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=NC4=C(C=C3)C=CC=C4F | 9181366A64A6CC10_E4B9F4AB26653717_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C(C(=CN=C3)F)Cl | 621115B362E869CE_23E6FD60EF5B5B0C_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CCC3(C)C)=O | A970DF6E64A60095_20FBECFEEDFF8BD5_6038_UN | 24 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3CC3=C | 3744E2F840A2D481_30B6EF7E9FF24655_6038_UN | 22 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=NN=C(O3)C4CC4 | 8BECA696B0176ACD_6014E38EE16BE3EE_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CN3C(=O)NNC3=O | 9249889833BBD867_0059C4A10DE3E543_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCCOCCOCCOC)=O | 4E3290A53FE2957A_278A5EF751FC8ED9_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C=CC3=CC=CS3 | 06026CAAC7CB77E4_DCC9A6E29F258F88_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCCOCCOCC)=O | 13CB5C444FF05D14_79043277BDA9DE66_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3(OCC)CCC3)=O | 94C54ACC77ED2CE3_4BE802A766B2BBC4_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C=CC3=CC=C(C(C)C)C=C3)=O | 353B96F176C017F8_B4FE3666F4B02195_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3NC4CCC3C4)=O | 415D09EE5ABEBCF7_635FD55DC34D8CFE_6038_DP | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3(C(O)=O)CCC3)=O | 4F3266FC5A91C601_7990BD97356D0F61_6038_DP | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C(O)=O)C3CCCC3)=O | A50FCB114E3D8EB9_12939A5722C4547B_6038_DP | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4N3CCCC3CCC4 | 3595BA06B2E4D6AA_51D29A60D9463063_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCC3=C[N](C)N=N3)=O | 995EB6F464EE1E47_5A8CBB94DE40C05E_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=CC(=N3)N(C)C)=O | DC145E5F3D20EBA2_854B69AA972278BA_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CC3=C(C=CC=C3)OCC4=CN=CC=C4 | 72B9AC0C539D7946_68AE63C36ADEE22D_6038_UN | 33 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3(COC)CCCN3)=O | AC38A91BF27C74F4_D28E772853E60A81_6038_DP | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=NN=C(O3)C4=CC=CO4 | 4169C7F46207F55A_FEC05D3196B323D0_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C([C@@H]3CN(C[C@H]3C4=C(C)[N](N=C4)C)CC5=CC=CC=C5)=O | BA22C78A0340EE76_D69ACF89BE44ACF6_6038_UN | 37 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCCN3C(=O)NNC3=O | 19AD08947EE3A2B0_7F03F0D5B73C7962_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C3=CC=CC(=C3)OC)C(C)C)=O | 75402F6B8204600F_B417F37D3C66FDE4_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(OC)C3=CC(=CC=C3)OC)=O | 1BA7E70BA7C75F10_03DBCE9E2C8C79DA_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCC(=O)C3=C(C=CC=C3F)F | 9F5E50F23B60AE3A_D324CFDCC2EE2C2B_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=NOC4=C3C=CC(=C4)F | AB6AE0C508A496D0_5E199B07AC241B7F_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C[N]4C=C([C@@H]3CNC[C@H]3OC)N=N4)=O | 06AACF034199EF2A_A0182C4D78333B40_6038_DP | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C([C]4(C(OC)=O)C[C]3(C[CH2]C3)C4)=O | A98D9158CFBBD4BE_6189E28F8302D0C9_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=CC(=C3)[N]4N=NN=C4N)=O | 7154312347B13C50_6C9E60B70A44603A_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C(C(=NC=C3)F)Cl | 4E159CA63992F118_D4A4F043A64476A6_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C)[N](C(=C3)C)C4=N[N](C=C4)C)=O | 5A7F7B5BC4BD656B_7EF5C0A66ADEAB01_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C[N]3C=C(C=N3)C4CC4 | CD8A3DF417A0006C_75D3ED1104D0D186_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C[C@@H]3C[C@H]3C4=CC=C(OC)C=C4)=O | B5CF2FC18937884F_BE0530B83DFA5FBF_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3CCCC4=C3C=C(C(OC)=O)C=C4)=O | 198D7249711B03EF_6E1CE17C5F5B437F_6038_UN | 33 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)[C@H]3CC[C@@H](CC3)C4CCC4 | 7E543C7BF2C6301C_AD64AFCD9E3DAADF_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C=CCC)=O | 3ADDDB70D2A38CCE_B0E851D0EE3F6ABD_6038_UN | 22 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CN3CC(OC)(C3)C)=O | CFD3A88D4715218C_2C2450EB980E095E_6038_UN | 26 |
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