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(C(C)[S](=O)(=O)C3=CC=C(C=C3)F)=O | 5DBCAF083A35FE38_B63222341EFCC6FA_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=C3N=CC=C([N]3N=C4)C5=CC=CS5 | B7531A104C3FB6FE_180087ECEF6A544D_6038_UN | 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=CC3=C(C=C(OCC)C=C3)[NH]4)=O | 1551A9651F9E816D_FCDD3995F219106D_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3=CSC(=N3)C(C)C)=O | 9C49ABA37611FE41_9ACE8A2E7685B063_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=C[N]3C=CC=NC3=N4 | A3CF09C1F782ECE6_1C57CBFEA0652179_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCC4=C(C3=C([N](N=C3OC)C)N=C4C)C)=O | 22CF5E2201DDE601_BC58D003D6E8FF0F_6038_UN | 34 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCC3CCCO3 | 8CAD8F2D0E296B57_CA84D189C0395DB5_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=C(CC)[N]3N=CN=C3N=C4)=O | 92A48379E0C98745_03A6D4F965C1A3BC_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=CC3=C(NCC3)C=C4)=O | FC7E6DACB0CA5516_AD789D4F626C1994_6038_DP | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C(C)C)[N](N=N3)C4=CC=C(C=C4)C)=O | 0CB82D534424FAAF_4A54E25C014DFF88_6038_UN | 33 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CCC(C(OC)=O)CC3)=O | 2A77675EB96775F5_E1B2FE71BDFDC5EB_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=CC=C(N3N=C(C)CC3)C=C4)=O | 38439943C45A05F6_435C08FBB85A3B66_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC=C(O3)[S](=O)(=O)N4CCOCC4 | D3D98A7B02FED1D7_A9E0A18E01F9130B_6038_UN | 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C(C4=C(N=C3)C=CC=C4)N5CCCC5 | 97BF7393B18C4AC6_6F200332E916C55A_6038_UN | 33 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=C([S](N)(=O)=O)O3)=O | 5660BEAE23FDC376_51A85BB52591C40D_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3CC(=NO3)C4=CC(=CC=C4)F | 3B78DED352193129_A58780BCFED69C0B_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3CC(=NO3)C4=CC=CC=C4 | 63AD9D949CF755B7_9F8111F0C7C8D87E_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=CC3=C(C(=C(OC)C=C3OC)OC)[NH]4)=O | AD0C6B04D50A7EF6_F83A4FA351A76FDE_6038_UN | 33 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(CC)[N]3N=C(N=N3)C4=CSC=C4)=O | F2AA62DB8BE47F86_6A129F51E88ABDF7_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CCCCN3CC(C)C)=O | 5A4114690D45C99E_CD157821DBD2BED3_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C34CC(CNC3)C4)=O | D0C9E8815011311B_AAD9469173F40F41_6038_DP | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=C(NC(=O)C3=CN=CC=C3)SC5=C4CCCC5 | B848026633E27B7F_2C821DC5E28AF21E_6038_UN | 36 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=CC3=C(C=CC(=C3OC)OC)[NH]4)=O | 67506902C79CE704_DC77786489B2BE50_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3COCCO3 | 140E05E0ACAC0697_17BC762814694EB0_6038_UN | 24 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCC3=NC(=NO3)C4=NC=CC=C4 | 44223053894CFB92_4D0C84262049BBC1_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCCC3=NC(=NO3)C)=O | 9C9EDD74DAEB53A9_614D44CCDFDFB52E_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCCC3=NC(=NO3)CC)=O | E86136D7DBE5C9CB_912A9265279FDEE9_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=C([N](C3=CC=CC(=C3)OC)N=N4)C)=O | 8C1C24A305A19C81_1B83BBBFBFFE7030_6038_UN | 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=N[N](C=C3)C4=C(C=CC=C4)F | 8A9AE855B5D84FDC_20312645FA1E8B05_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=N[N](C=C3)C4=CC=C(C=C4)F | 21A11F34C27AC7EA_CD2134CC97270516_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=N[N](C=C3)C4=CC=CC=C4 | FC5F4719BD29C29C_6865BFCC0BF09B2F_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCCN3CCCC3 | 45C7A8252F5ECA00_434A8E7A2729B3E8_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C=C(C)C3CC3)=O | 0BD0468625C9F1C5_5D329032144A8043_6038_UN | 24 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CCCCN3C(C(C)C)=O)=O | 0A00F62E032C78A2_E0B340C812793F39_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C5CCC4=NN=C(C3CC3)[N]4C5 | 06B15E6C49597159_8A46B24009EA8187_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=C(OCC(OC)=O)C=C3)=O | 5BAB29B2E1AF256C_BB3D428A8693ADD9_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=CC(=C3)OCC(OCC)=O)=O | E7FD2A6932755A02_BF1197A494FC9B58_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(CC)C=CS3)=O | 82382B9FACAECF62_B4593260A867932F_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CN4CC3=C(C=CC=C3)C4 | C65B3CEDC6588755_34B1B36ACB82A35C_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C=C3CCCC3 | 6D340CFEF54E545F_230334A72D6B1C2D_6038_UN | 24 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CN=CC(=C3)C(OC)=O)=O | 6B96B480A3ACEA9F_351213C0D383E2B6_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3(CCNCC3)OC4=CC=CC=C4)=O | 4F9E8E5AE84499DA_75569CAD4B5DD4AC_6038_DP | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC[S](N(C)C)(=O)=O)=O | 55018D77476255BC_287E1A188AC200FC_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=CC(=C3)CN(C)C)=O | FE801F9CD6317F25_58807E67DD4E2EBF_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCNC(C)C)=O | C94C14A73FDB7A71_7134DEB7FA2B33BD_6038_DP | 24 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CNC3CC3)=O | 1F9800AAE9B0FCEE_6C8B6DCF4B9AF78A_6038_DP | 23 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=C([N]3C(=CC=C3C)C)C=CS4)=O | 5F9EDBDA125DAD62_395D86528C76E19F_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CN(C)C3CC3)=O | 02C61BABB680798A_E5CEA3F31DD2E449_6038_UN | 24 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C)N3CCN(CC3)C)=O | FFF1B9630F921AE8_BB5ED533EB5B98D3_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CSCC3=CC=NC=C3 | CD07E4197DD19A61_E89744FDC4F08878_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CSCC3=NC=CC=C3 | EDC3E8EC7803D8AE_A203ECA9FB6F45DB_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=CC(=C3CCCC3=C4)[S](=O)(=O)Cl | 3EAE5B1F4C38F6D8_EE6F15E83CB98F70_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCC4=C([N]3N=CC=C3N=C4C)C)=O | 504BF8E42E4C108B_926EA2493F91E121_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCC(C3=CC=C(CCCC)C=C3)=O)=O | 3C7711651CF38E36_366F88DF61FF6E2A_6038_UN | 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=C(C(=C3)C)F)C)=O | 69E64642EB06B425_A30B56AD13C0B674_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3CN(CCC3)C4=NC=CC=C4 | E301E5164E1C533E_B1254298370103A2_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCCN3CCCCC3 | 62BEF21E0085D8D9_9470458B2056AF2E_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C=CC(=C3)[S](C)(=O)=O)F)=O | 2E836973A9DF744C_A7DE7FCA4A446BF6_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC(C)C3=CC=C(C=C3)F)=O | 77FB0450263D269F_3CAFB59ADDD6A9C6_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C[N](N=C3C4=CC=NC=C4)C5=CC=CC=C5 | 93B6928E315B41DC_8BA02CB27F428D30_6038_UN | 35 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3N(CCC3)CC4=CC=CC=C4 | 35793F9C87BF75F6_1DF0A6DF636A40C4_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4CCC3=NN=C[N]3C4 | A76AC45D2BB69D86_0381900B9D6E9B0D_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCOC3=C(C=C(C=C3)F)F | CA04132202B93FE4_EF2BFA348EFB0B97_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CN3C(CCC3C)C)=O | DB39369456D3E6F0_B05E80820FE2AD7D_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=NOC(C3)C4=CC=CC=C4 | C68A50F48FC8CDA2_1BBAB678C058F84B_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CCCN(C(CCC)=O)C3)=O | B656B3571293B700_B43F29655ED440ED_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C[N]3N=C(C)C(=C3C)C=NO)=O | 87ADE20C72923423_1259465E06A1A258_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCC3=CC4=C(C=C3)C=CC=C4 | 43B7E477743DFD80_2DE54B88601D094D_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CN(CC)C3=CC=CC=C3)=O | 24D4BCC1D9CD4E5C_E81635837B625873_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C)[N](N=N3)C4=CC(=CC=C4)C)=O | D184619F89F60228_2A8A98A9402B96B4_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=CC3=C(N=C(N(C)C)S3)S4)=O | 96069A9A60DA48C0_DC17750236193084_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCCOC3=C(C=CC=C3)F | B4A54C5BF28F5DD7_E2BE4CDD7E68F5E6_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4CCC3=NN=C(C)[N]3C4)=O | 3D353EF0E2CBFBA0_11B3766BB431345B_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C(N=CC=C3)SC4CCCC4 | D81C69E941E01D09_80490419D587C2F3_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CC3=CSC4=NC=C[N]34 | 6545C4DB430D9B30_72A9960009C78A97_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C)COC3=CC=CC=C3)=O | A2B319D0F1E02C86_D4DBE42D3104FA9F_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C[NH]C(=C3)C(N)=O)=O | C68970B6A7E77A22_AE8D279F1E15350D_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CC3OCC)=O | A00099A337B97B30_9C08482EA158F32B_6038_UN | 24 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(OCCN(C)C)C=CC=C3)=O | 82FD535534832348_364E9AD5C7406D40_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC[N]3N=C(C)N=C3C)=O | 3FCABA4F8B33AEF6_07303EA164C0EB01_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CN3CCCC3 | A6000724C06CF406_5F09619B07088E94_6038_UN | 24 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=N[N](C=C3)C4=C(C=CC=C4)[N](=O)=O | B104941C5559E12F_12268382A36F14E6_6038_UN | 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC(C)[N]3N=C(C)C=C3C)=O | F39753CA57BBD37F_0EC9EF1D44043EED_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C)CN3CCCCC3)=O | 961CFFF5203CD430_EF319B2008C9F1F2_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(CC)[N](N=C3)C)=O | F4EC55E86AD42E47_E255220E7A35BCA2_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=N[NH]3)C4=C([N](CCCC)N=C4C)C)=O | D75AFBC91BB8A89F_96B2224F89F3F132_6038_UN | 34 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=CC=C([N]3C=CN=C3SC)C=C4)=O | C905677609E1BDB0_14D6B702AA70FD4D_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(CC)[N](N=C3)C(C)(C)C)=O | 3ABCBE6F07D4F827_6CB45AE90073A3E1_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC4=C(N=C3)NC(=O)NC4=O | 501CE81DC98B526E_2F4EB0B5B5484AB8_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C[N]3C=CN=C3CC)=O | 410F57483DB728A8_CE0EB33217CABD95_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=N[NH]3)C4=C([N](N=C4C)C)C)=O | A5F90EE452B8E42F_AC1A6D4BD2DFC8FF_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC[N]3N=C(C)C(=C3C)C)=O | 402926EDAC99C588_BEA87A995419037A_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCC4=C(C)N=C3N(N=C(C)N3)C4=O)=O | 6E7681276C1C10DF_10D325A9A602167C_6038_UN | 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C)C[N]3C=NC4=C3C=CC=C4)=O | AFDABDE87AF4E479_9527DDD2A51B340C_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=N[NH]3)C4=CC=C(C)O4)=O | 5B290C6E9C03DFA3_C90128361BF2ED37_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=NSN=C3 | E3B33F7417AD673D_6094777A700C3192_6038_UN | 23 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=C(C)O3)[S](=O)(=O)N4CCCC4)=O | A20F94AAD6865D4C_DAD2A5618223B74E_6038_UN | 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=N[NH]3)C4=C([N](CC)N=C4C)C)=O | B6DCCDC9C93142D0_CE5B36CB7384E836_6038_UN | 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC(=C(Br)[NH]3)Cl | 04DF1E06FCF4E983_BC65EB6B30586405_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC(=C(Cl)[NH]3)Br | 8AE1BA06DE365263_4F497BEE1D33EB01_6038_UN | 25 |
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