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(C3=C(C)N=C(S3)N)=O | 2E690E417905A807_0BA91EF3E86EB750_6038_DP | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C(C)C=C)C)=O | E2EF3FB1D2661B58_A0BAA0604388F5B7_6038_UN | 24 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=NC4=C(C=C3)[NH]N=N4 | BCF2DED79F1AFDAD_32FE4B5C072FA9D1_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC4=C(C=C3)N=C5[N]4CCC5 | 3183493330E8C2FF_4E20E1520419CAFD_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC=C(O3)C4=CC=CC=C4 | AB5934AEA383AF5F_CD3D7C88EF43AA3B_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCCOC(C)C)=O | C52F958A4468E8D5_77C674347BA1ABAE_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=CN(C3=C[N](C)N=C3)C(C=C4)=O)=O | A643225B5C8478E5_BDECE9C6659AC1A7_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=C3C=CC=N[N]3N=C4 | F71C72B374FB1E3F_C4AABAAA944AA60B_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C)OC4=C3C=CC=C4)=O | DEE9756127453577_3C7C3F31991B58CC_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CN(C)C4=C(C3)C=CC=C4)=O | 101FD23EDB8B4716_11BA3D514BD88E71_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=CC3=C(C=CC=C3)[NH]4 | 3A42704CB72DBC92_9DDB6A042CCB19DC_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C(=O)C3=C(C=C(C=C3)F)F | E1798675E2E87BF1_9201EF07B141543D_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C)(C)C3=C(C=C(C=C3)[N](=O)=O)F)=O | 9432FB40EBC05548_6BA1DEC64A615899_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(CC)(CC)C3=CC(=C(C=C3)OC)OC)=O | F4BB498250F69BEB_42AEAB918DCADADA_6038_UN | 33 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CC3=COC=C3 | 40587645715E5CEE_0FA23DD52353CCCE_6038_UN | 24 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(CC)CC3=CC=C(C=C3)[N](=O)=O)=O | 1DF52066B41305EF_C0175DB4DF1FC8BA_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(CC(C)C)C)=O | B8731862A9328759_669D8571498ED6E3_6038_UN | 24 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C)CC(=C)C)=O | 56C72B390469ACD4_2023B2E5277E02E6_6038_UN | 24 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(OC)C=CC=C3OC)=O | 17DC77995FD5BBB9_F6BE75692F731695_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=COC(C=C3)=O | 2F92B9EC2741D21F_11D011746E5B48BC_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=NC4=C(C=C3)C=CC=C4 | A07D1C8A7F996074_F314076AA8C639B5_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=CC(=C3)OC)OC)=O | 5D0C7C47C39D08B4_1A32DA8C1E2EF82B_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CN=C(C)C=N3)=O | D002DCAA41E0E0D4_A0E53068B39BF0DB_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=C(OC)C=C3)OC)=O | D377ED7449BF9B5B_7FF553C1C99F9278_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3=CC=CC(=C3)OC)=O | 078FA5898DBA4C67_0BCF7C2C97E6902B_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3CCCO3 | 3E1CB7ABF2A46B1C_E9BE5B01E7BA12B4_6038_UN | 23 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=N[NH]C4=C3C=CC=C4 | 2B0C624D1C2DE3F2_7DCB60E3257E4357_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(OC)C3=CC=CC=C3)=O | 0C0CC569B74660B2_09301C31FB9DCADF_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3(C)COC3)=O | 245273FB4F010095_2327C818FB93742D_6038_UN | 23 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C3=C(OC)C=CC=C3)=O)=O | 01187C89E21BD758_D357A3A02C9B4C46_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=CC3=C(CNC3)C=C4)=O | F588611AC8AC73D7_67659F3646293ACE_6038_DP | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C(F)C3=CC=CC=C3 | 4D1F765A007A235F_60BCB736B9275D58_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CC4CNCC(C3)C4=O)=O | 0E69F26FCA836770_BB86A6AA52DD686B_6038_DP | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CC3(C)C4=CC(=C(C=C4)F)F)=O | 51BB869849B8BE30_0D10392A9B90AA5D_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C)C3=C[N](C)C4=C3C=CC=C4)=O | 3548B98AAF2947DB_0A8DFFB3D086EE09_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=NOC(=N3)CC)=O | 6330CA337BEF61F2_95D483F5695BA019_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C=C(C)C3=CC=C(C=C3)F)=O | 241D291243E378C9_CD1878530F87CEF1_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C)CC(C)(C)C)=O | 30AA1AF496808DB9_CF99F0F9BC9A6207_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC=C(C)C=C)=O | CDD5659F54EF6180_AD8390F0C8C6F668_6038_UN | 24 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C)(Br)CBr)=O | B7BCD6E90E15A3B7_B1FA3D6808950BD4_6038_UN | 23 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3C(CC(C)C3C[N](=O)=O)=O)=O | 13AC1AA9EAE5E506_337316108669BF3F_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C#CC3=CC=CC=C3 | D637F1770D4A367C_9A5AC25EE311525A_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(OC)C=CC=C3)=O | C137C9A263DBC4C5_8E54D1A2E4BFFF64_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)COC3CCN(CC3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | F1A2B50CA46A1E78_5206176D27718FE3_6038_UN | 43 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=N[NH]C(=C3)C4=C(C=C(C)C=C4)C)=O | 79482D609DC897B0_BBA634AE2D80A18A_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=C3CCCCC3=CO4 | 092A78D28BDF3F22_D3574AFAFBA16DF1_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3(CC3)C(=O)N4CCCC4 | 73957CCEBDEDBA37_96FC2E45B20E0C20_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC4=CSC5=NC3=C(CC(C(C)C)CC3)[N]45)=O | 6B33DAC5924759FB_0ECECA491EA1FE70_6038_UN | 34 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C(OC=N3)C4=CC=C(C=C4)F | 493ED42E4AEA61C7_F6E791DC5EE49D93_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=N[NH]C=C3F | 0168D122015D08FB_8AC08AA70339A62B_6038_UN | 24 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=COC(=N3)C)=O | 078FAB9E645B7C3F_D330D4FCBE041558_6038_UN | 24 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4C3=CC(=C(C)C=C3OC4)C)=O | 97E7EB4EC0560EB5_75E08230D5FAE1B6_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CSC3=NC(=NO3)C4=C(C)C=CC(=C4)F)=O | 9E8942FA64D14EEF_608909F7D85A3FF7_6038_UN | 33 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(OCC)[N](N=C3)C4=CC=CC=C4)=O | 302308D083B39E92_904EEDF892276B11_6038_UN | 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)COC3=CC=CC=C3 | FC5D1852D779CE67_BB6DAE91833BC326_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=CC(=C3C)[N](=O)=O)[N](=O)=O)=O | 28B229409D530021_6441DF4340F7E2BA_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=C(C)C(=C3)[N](=O)=O)[N](=O)=O)=O | CBAEBFA34FB05373_DAA33AFCF4A27858_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C(C=C(C=C3)F)F | 50DDD389D74F6316_E1F751ADBE807EEF_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=C(OCC)C=C3)=O | 7C212CCDDB63DC41_E0113B836BB33D1C_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C(=CC3=CC=CC=C3)C#N | 8AF21F8418684942_3B59D91F8EE66B0B_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC(C)[N]3C=CN=C3)=O | 59F18871853C9C0C_68079052A28F82A0_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC4=C(N=C3)C(=CC=C4)F | 55832BD24F60B19A_BC58DE2523F05A7E_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=CC3=C(C(=CC(=C3)C)F)N=C4)=O | 449E1214627E3A86_F0EEA95B80B527F7_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C[N]3N=C(C=C3C)N)=O | DF91E3F24CB361B8_B63BAA04189CFCED_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C[N]3C=C(C)C(=N3)N)=O | BD21719E8983AC50_766693AE82BD5E1A_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3(F)CCCC3 | 956B9413E1FCDA23_FD40D767D8E19C45_6038_UN | 24 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CN=C([S](N(C)C)(=O)=O)C=C3)=O | 329C38A03EE0EBD3_A43BF8E0B6B2C0D1_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=N[N](C=C3C)C4=CC=CC=C4)=O | 1DAA67D3A49A20CB_5D839AEB3A0F07D6_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C(C=CC=C3)OC4=CC=CC=C4 | 3BDC387A2656D7F7_D15C1E7AA8F9ECDB_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=C(OCCCCC)C=C3)=O | 78AFDA8B6D573FA3_B14FC9A7EDF1B6F3_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C(C(=CC=C3)Cl)Cl | DAE762A2491DB4DC_069D982CDB77A445_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C(C=CC=C3F)F | 3AB46EAD5F0BF376_5F353D34BDA32ADB_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C=C(OC)C=C3)OC)=O | F63F346684D892F0_F8F50482A8C89E55_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=C(N(C)C)C=C3)F)=O | 038423B032F0EC3F_C52D5538EEC89644_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CN(CC)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)=O | DADA3E1A81BAFEF1_D4CB527C3322A19E_6038_UN | 39 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=CC4=C3CCCN4)=O | 10F1A9CA71B963C9_67A227D87116126A_6038_DP | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCC3=CC=C(C=C3)C4=CC=CC=C4 | 3531269C16449ABE_F96B099303612EE5_6038_UN | 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CCCCCC3 | 5F8934C35D0C9462_634EE3E5878B657F_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CNCC4=C3C=CC=C4)=O | 0B683B2FA065676D_1F4E6F425BA5B32F_6038_DP | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C([C@H]3C[C@@H]3C)=O | 582856D9EFB71598_3D4F82AEA27DB0FC_6038_UN | 22 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C=CCCCCCC(OC)=O)=O | 345CE48F07F03AB9_F578A10A39BB0C51_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=C(OCC)C=C3)OCC)=O | 98B84EF36618BBCA_679D762E17B0DE19_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC(=C(N=C3)Cl)Cl | 9AF0B808A301F079_1A674DB7F4CA1471_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=CC(=C3C)C)=O | A879F81CE647A536_65F5F4B5009A8F33_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=CC(=C3)C5=CC4=C(NC(N4C)=O)N=C5)=O | 60025E2E17B5E922_BA3435FA227FACD1_6038_UN | 35 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CN=CC(=C3)OCCOC)=O | 8B9182AD316900B7_32BDA5907369B47C_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CSC(=N3)C5=CC4=C(N(C)CC4)C=C5)=O | E34A1B84F8FB1AB5_0443160785C66423_6038_UN | 33 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCCC(N4CCN([S](C3=CC=C(C(C)C)C=C3)(=O)=O)CC4)=O)=O | DC59044CB9BB19BD_7938810913CA40DA_6038_UN | 41 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(OCCCC)C=C(C=C3)OC)=O | EFCBAAFD08EA0E7F_5C7F035525041FE0_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(CCSC)N[S](=O)(=O)C3=CC=C(C=C3)C)=O | 25F510CBD577CB37_5B14CC0AA6914C89_6038_UN | 34 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CN[S](C3=CC=C(C)C=C3)(=O)=O)=O | F4143AADAA99B8F5_82F25EBDB9CD5690_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C(C(=CC=C3)F)C#N | B19ADA7DFD209C43_087924E96BDEBA0E_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(NC)C3=C[N](N=C3)C)=O | 76179C5640728B51_030BA9209E141172_6038_DP | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=NC=CC(=C3)N(CCOC)C)=O | 5DC79C9205969911_15E0C76E3237F23C_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCCC3=C(C=CC(=C3)C)C)=O | 387CBB43302521CB_33B4D4E43046A355_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC=C(C=C3)C4=NC=N[NH]4 | 83C722E426037E77_2873009129B372DD_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(CC)[N](N=C3)C4=C(C=CC=C4)OC)=O | 26A14BC1CA3BD70C_6BE7B6383CA66096_6038_UN | 33 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C([C@H](C4=CC3=C(C=C(OC)C=C3)C=C4)C)=O | 45629F8B45AB4EA0_BC17A8F1B12CC749_6038_UN | 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C(=O)C3=C(C=CC(=C3)F)F | E26093EA95B3DC1C_052BB4910A860A47_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=COC(=N3)C4CCCCC4 | 09CF2E51B3E86BAC_63703642AF7B7783_6038_UN | 29 |
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