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(C4=N[N]3C=C(C)C=NC3=N4)=O | 622A2D9DCA7AD86D_ED430181FE759F86_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(COCC3=NOC(=C3)C)=O | 935E3326ADECC412_30CC1E0382052B26_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=NOC4=C3CC(C)CC4)=O | FD9E7BB69FCE97A3_D1626A300FE6E7E6_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=NOC(=C3)C4=CC=C(C=C4)F | 0B1E41AAA3DD8C0D_127D35DBEFCA503E_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC(=CC=C3)[N]4C=CN=C4 | 56BEBC0241F3164F_B4CAA01DDADCC169_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C=CC3CCOCC3 | 6513B6D5E841838B_F25A63E1E16E7BEA_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C)[N](N=N3)C4=C5C(=CC=C4)CN(CC5)CC6=CC=CC=C6)=O | B23832F5CEDAD30F_92934712B27708FF_6038_UN | 41 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC(=C(C=C3)N4CCCC4)C#N | 65D410B120EE54AE_95E457C2602FDA86_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3CCCN3C(=O)C4=CC=C(S4)[N](=O)=O | CF17B115CD90B451_77D7884460BB2141_6038_UN | 33 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3CCCN3C(=O)C4=CC=C(O4)[N](=O)=O | 5751FBE2721F5FD6_64C34445BA996CCE_6038_UN | 33 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3=CC=CC(=C3)OCC4=C(C)C=CC=C4)=O | 529F04DFE65E5855_2286C7F73FF8D15E_6038_UN | 34 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C)N=CC=C3)=O | B03B2D0600C60110_7448C59779396575_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=C(OC(CC)C)C=C3)=O | 914C51C3378ACF7E_1BCCC6A87346773A_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCSC3=CC4=C(C=C3)OCCO4 | CD416C92D3630A48_F18CA60BDA96C91C_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(CC)OC=N3)=O | B3DBF5372B465374_ED066D40EEEF0459_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C(CC)C)N[S](=O)(=O)C)=O | ABC46C8D7DBC82EA_8FAB7123C1EB9808_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=C([N](C3=CC=C(OC(C)C)C=C3)N=N4)C)=O | 6EE0D4FFB2C7829B_D0F2B4AC87540916_6038_UN | 34 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=CC3=C(C=CS3)[NH]4 | 020E9B7AFB68A27D_96D002C1C06C7226_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC[S](C)=O)=O | 5F1170F4D023BF1F_4ECCB965AED06E48_6038_UN | 23 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4(C3=CC=C(OCC(C)C)C=C3)CCC4)=O | 34F5FEF79AA50E01_6660B5FD98CC406C_6038_UN | 33 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C(C)C)OC=N3)=O | 27D9BE1F48D2CDE6_6E6A16ADF5B3DCE4_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=N[N](C(=N3)C)C4=CC=CC=C4)=O | 85B899C9F22964C2_D0B6F4BC1AFA5B01_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3CCSCC3 | 0811D8809B96B10D_10D04160661EB7BF_6038_UN | 24 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCN(CC)C)=O | 01814585515E168F_08CB6B1A3EA1BFFC_6038_UN | 24 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C(SC=C3)NC(=O)C4=CC=CS4 | C3534F437730CD37_903835445F93C994_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCCCN3CCCCC3 | EE6B2B58888D6C5F_C9C9B034C38687B7_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4(C3=CC=C(C)C=C3)CCOCC4)=O | C59FB0B9C3585874_D6F4EC7363842147_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3N(C(C)C)CCCC3)=O | F53031F06A45EE8F_10C67303F08D445B_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=N[N]3C5=C([S](NC3=N4)(=O)=O)C=CC=C5 | CB7382C23A69B716_475B35654DC8B04E_6038_UN | 33 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CN3CCC(C(N)=O)CC3)=O | FAF1BEF99F28D571_46AAE5378D61905B_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCC3=CC=C(C(OC)=O)C=C3)=O | A98FA03E175E7127_DF5900C6D68281A9_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C[N](CC)N=C3)=O | EC2076506CB638A1_21169369FAF5F731_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C([CH]=[C]3CC[CH](C)CC3)=O | C77437887417D5FD_3A0A927C9D0269CF_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C)N3CCCCCC3)=O | 4AD1244F23A6C061_633CA54061B426AC_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=NO3)C(C)C)=O | 8D377AD1818CB0AF_CBC453378790E31C_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C[N](N=C3)C4CCCCC4 | 067162608F1E5285_CA4137FC936D9CF0_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CSC(=N3)C5=CC4=C(C=CC=C4)O5 | A49A2C70526B9A92_45C0761C652B9BEB_6038_UN | 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=CC=C(N3CCN(CC)CC3)C=C4)=O | 9036A877E3FD3653_84D25FC83EDE9E5E_6038_UN | 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=CN=C(C3=C[N](C)N=C3)S4)=O | A11E737164CFC8CF_C7EC10FB77A73CDE_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=NNC3=C(C=CC=C3)C4=O | 45A790726A90A5E9_0DC0D2E373C432F6_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C[N](N=C3C)C)=O | 6F20B274CAC705E8_43DD404AFA36DBA1_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C[N](N=C3)CCN4CCOCC4 | 797FE84DADC230AE_978F0DA65D2B9477_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C)C=CN=C3)=O | 08B6EBD09F66783F_B2B53FD110235718_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3=C(N[S](C)(=O)=O)C=CC=C3)=O | FCAC7B35D4FC1BF8_23E84A97061E6164_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=N[N]3C=CC=NC3=C4 | 0F500AF642CB25FC_C61BFDCD2BAA78DA_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(CC)CC3=CC=CC=C3)=O | 0A027A9BDF909E29_2DD593DFE46E2BFE_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=NC(=NC=C3)C4CC4 | D8EC1E4821FE0FA1_A648E73F3D5688D9_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(CC)OC3CCCC3)=O | 4E4EB4F3239EFCCC_A4B1F1327A14BFCD_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=N[N]3C=CC=NC3=N4 | A19BA7BB81176E32_4785B7EC074A55BE_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C[S](CC3=C(OC)C=CC(=C3)C(=O)C)=O)=O | 676CD0EE607018E1_D4699F14FAAB5D5A_6038_UN | 33 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(OC)[N](N=C3C)C)=O | 960FAEF44575CC57_211FFCFAC822ADEF_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C([S](N(C)C)(=O)=O)C=CS3)=O | 2F0522FF55BC5FF2_C95A7ECC3354B886_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3=NOC(=C3)C)=O | 2443275BB7C67131_FB37335493AFD7C6_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C[NH]C(=N3)C(C)C)=O | A2A03AB634233DB0_73317EBB9DA6E9AE_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=CC3=C(C=CC(=C3)F)O4 | 932689B4DBAED4CC_CAAA4ED4585E5174_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4CC3=C(C=CC(=C3)F)O4 | BB66B0143A9473D5_83DF4A5CED6642AF_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC[N]3N=C(C)C=C3)=O | 2883DC9F18B332C4_CA0B7F5D08ADE618_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4C3CCC(N3)C4)=O | 4D3F4C58A1B3B5CC_D986CE425E0ADB6F_6038_DP | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CN=C(S3)C4=CSC=C4 | 20746A880B0A08F3_61145714593FC7DD_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CC3=NOC=C3 | CB15EEADB2B741FB_9DD7735E1E882B76_6038_UN | 24 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C)(C)CC3=CC=CC=C3)=O | 57D93AE2E9E9AC8F_4217B93396AB58D6_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCCCCCN3C(=O)C=CC3=O | 3C7A571C5A5493E1_24C5C5687FC2BE26_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3CCN(CC3)[S](=O)(=O)N4CCCCC4 | 1F1B935891A49908_B420086501A81879_6038_UN | 33 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CN3CCC(=O)NC3=O | DF2128B19FC80E78_6A967F2A4F6A5542_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CCN3)=O | 5424B48FDC2613E7_8BDE2722979E48F5_6038_DP | 22 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=NOC(=C3)C4=CC=C(OC)C=C4)=O | E6337997246DF37B_59BCE81D8B8B9D98_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3CC4CCC(C3)N4CC5=CC=CC=C5 | 87E1DC6A35C83339_F9DCF1DA73F2BECB_6038_UN | 33 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCC3CC3 | 8ED9BC2D351216A3_2DCDA2C305B72D36_6038_UN | 23 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C([N](CCC)N=C3)C)=O | 2C7C3A1CF602C65B_EF8B21EC0B18A16E_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C[N](CCC)N=C3C)=O | 2D3CB2A2447CED11_51E5471D15C4C003_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=CC3=C(C(C)(C)CCC3(C)C)C=C4)=O | A8B1C70F484F5D0F_3CBEBAEFD2935289_6038_UN | 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(OC3=C(OC)C=CC=C3)C)=O | 314E538DE02B7557_F1FE15F45F257558_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC(=CC=C3)COC4=CC(=CC=C4)F | 009C32D7BF76E45C_0B287EA9D581ED29_6038_UN | 33 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=C(C=C3)C)OCC)=O | C089555554EF7B4C_5719D0BC8E5A2997_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C=CC(=C3)C)[N]4C=CN=C4)=O | B06C260843818199_B10649A77228D80C_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C=CC(=C3)C)N4CCCC4=O)=O | C239B38B12B98311_8E843CDFDBDE2898_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=C(OCC)C=C3)C)=O | 2D19C79763712E29_CBD123B121BADCA4_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C[S](C3=CC(=C(C(C)=O)C=C3)F)(=O)=O)=O | 55878663E7761618_D44B14C60898749D_6038_UN | 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=N[NH]3)C4=CC=C(OC)C=C4)=O | 3CE4403416147E0C_49AFFBDB835C457C_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=N[NH]3)C4=CC=CC(=C4)OC)=O | 7447F2EBC9221C18_D024B85525E8858B_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CC4(CCC3=CC=CC=C3)CCCC4 | CE6B78B0C7807F45_724AAE449C9B04E8_6038_UN | 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=C(O3)C)SC)=O | 60FA9DB19DE87D9D_5ECF65BB59CF7D84_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=N[N](C(CC)CC)C=C3)=O | D024055CECF19867_797D3EC82E6D4633_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3C(N(C)C(CC3)=O)C4=C[N](N=C4)C)=O | 956006241277C329_BCAC9E0BB340EA64_6038_UN | 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3COCCN3)=O | 0FDF8822F9CBC326_6CBB7D73A5E06CB3_6038_DP | 24 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CSC3=CC(=C(C(C)=O)C=C3)F)=O | E77E5DD570C4DEB6_6C80A06EA3E380C3_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3CC4CCC3O4 | 3C6FF404838D3DA8_4F46BECD30783DF4_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC=C(C=C3)OC4=C(C=C(C=C4)F)F | 044B9954AC9583D9_E2C3456B856A7A5C_6038_UN | 33 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=C([S](C)(=O)=O)O3)=O | 80B9E4FB8A1454BF_1CC1A3BFCECE2618_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=NC=CC(=C3)OC)=O | AFB5F8F8F3E75CB4_14C420C249DE9385_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=NOC(=C3)CCC)=O | CA25CAAF6B4708E5_4FF1E80F065EC324_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCSCCCC)=O | E6EB3C053658E1C0_13F26DC2861C6AD8_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=C(C3=CC(=CC(=C3O4)OC)C)C)=O | 2CC343E187053084_FA73D281DD961948_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=C[NH]3)[S](NCCOC)(=O)=O)=O | 2B27307E0383F048_F5CAAE04174E3B79_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=C[NH]3)[S](NCC(N)=O)(=O)=O)=O | 21515E38F4BB13A9_A905431BA7E1B8A2_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CN3CCN(CC3)C4=NC=CC=C4 | 29152FE442E01447_6DD1E4B4C72F9B08_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCN3C(=O)CCC4=C3C=CC=C4 | FE0DB0BEACD0A146_C0807425DD3A6591_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCN3C(=O)CCC4=C3C=CC(=C4)F | CA898B5225B231E9_2E95BC46C7088568_6038_UN | 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=CO3)C(N)=O)=O | BE8D267358EA3073_AE5C1E6E396CA3AB_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C[N](CCC)N=C3)=O | 942066E3E5B4ED86_4BB9766493B7B22E_6038_UN | 26 |
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