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(CC3=C(C)C4=C(NC3=O)N(NC4=O)C)=O | 84F7A1ACFAFF1E41_0F5E11D0ED8C7C8F_6038_UN | 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CC3=CC=C(C=C3)[N](=O)=O | DDFDF01015AC2CA6_0EE3EDF1D24DAAAD_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C#CC3CC3 | D497DDC8375851EF_06007684117A18A5_6038_UN | 23 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3CCC(F)CC3 | 3ADDD14F6D46420A_71696CCCD30FFFAF_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCN4C(C3=CC(=C(OC)C=C3N=C4)OC)=O)=O | 2DB8952F8BE5E794_2E5AC537AB2B5F4D_6038_UN | 35 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(OCC)N=CC=C3)=O | C9AC7F481CDB7458_C24029C76CD17FE3_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=CC(=C3)C[N]4N=C(C=C4C)[N](=O)=O)=O | 401468B6A8F1D774_74D1EBFE12358F6A_6038_UN | 34 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C)C3CCC3)=O | B1092429BC28CDD2_9CF982AD180A15C4_6038_UN | 24 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C)CC3=C[N](N=C3)C)=O | 9003D2D882DC2C10_BEC94956858FF8E5_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CCN(C(C)C)CC3)=O | C7F23040EFF8CAF2_FAAC41A7C5A5DC65_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CC3=C(C=CC=C3)OC4CCCC4 | 7CF52E7EC15EBCE9_47DF46B9DB59BB65_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(CC)N=CO3)=O | 9C0C5340F42B7549_96A382569D3F4A26_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=CN=C(C3(C)OCCO3)S4)=O | 520505046EA4FA57_27085D60A68B57B6_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CC3CC4CCC3O4 | 8470F392AE5D649F_FFC8CFDC2E3D878E_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=C(C=N3)C#N)C)=O | 24792658EC0D4095_04F8C26AC06B716B_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C)[N](C(=C3)C)NC(=O)N)=O | 617A1BB83938F5D6_1D88469F28F9EA41_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C)N=C4C(=C3)C=CC=C4)=O | 72452A05F72A7D2A_AB32CC4D7F57338A_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C(C=C[NH]3)C4CC4 | 2CD70A4C9DBBA268_4DDD11AB49B1668B_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C([C@@H]3CC4=C(CN3)C=CC=C4)=O | 5A1A4BFDC3F07163_BF59E9C965878D6D_6038_DP | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C(F)CN(CC3=CC=CC=C3)CC4=CC=CC=C4 | D098059233DADCA3_61EA273F46AEF2CD_6038_UN | 36 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCCCC(C)C)=O | B7965B7EC805A088_9D1179C150B8E40D_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=NC(=C[NH]3)C)=O | 7F661531C1174B78_4EA8478627711E36_6038_UN | 24 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3=C(C=C(OC)C=C3)F)=O | 16B560E951F807AD_FA7EE134263C1283_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C([C@H]3C[C@@H](OC)CN3)=O | 4F0F50A2D871AA5A_EF9A9E68FA83E209_6038_DP | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CCC3=C[NH]N=C3 | B484BB11CF20974B_25F41914EC4B6E0C_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=N[NH]C4=C3CC(C)CC4)=O | 48A0D8994158F9B4_EF58210F0D8CA0C1_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CC(CC)C3)=O | 4B708D727BB1C87D_C46D23472E88671C_6038_UN | 24 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=C(OCC(C)C)C=C3)=O | 592E0FCCBD42915B_B33FEEAA3533519C_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(=CC3=C(C)[N](C(=C3)C)C5=C4C=CC=CC4=CC=C5)C#N)=O | 17B18D03093B5809_A46D47502A6194CF_6038_UN | 39 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC4=C(C3=CC=C(C)C=C3)N=C(S4)C5=NC=CC=C5)=O | 7A74B1898913B6B2_E842F811DCF2949F_6038_UN | 37 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C)SC=C3)=O | 72CF3D321255F1B3_B052798BA18AF680_6038_UN | 24 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C)N[S](=O)(=O)C3=C[N](N=C3)C)=O | 7B768AE4C0BC3F65_E477F7AD1EE4C7C0_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C=CC3=CC=CC(=C3)OC)=O | 9869452D5C4DEC63_6DC7BD9EF551CE64_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC=CC(=N3)CC)=O | 6FBA21C7841E6AAB_EEE8B66CF8FD6A74_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC4=C(N=C3)[NH]C=C4 | 14A3AE9C76258E79_2371C930BD1E6E2D_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3COC(=O)C3 | EE2E3DDC029C0268_A10576D3CF8C51FD_6038_UN | 24 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(N=NN(C)C)C=CC=C3)=O | 152EEDE39F8C6132_1FD8AE08889097F2_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CN3SC(=O)C4=C3C=CC=C4 | BA5A8DFA7B0CBF6E_7C5C188C73985AAB_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC(C)C3=C(ON=C3C)C)=O | C9F69F4B20CEF261_2BF4C0184D1C52AC_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)[CH]3C[C](=[CH2])C3 | D3B15C4AF8E69A22_E0FEA16FB443A2AB_6038_UN | 23 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=NN=C(C)C=C3)=O | CCC4F28DE539AAC0_BE115448D9348797_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3=CSC(=N3)C4=CC=CC(=C4OC)OC)=O | 7B22158855EC6692_07505B24AFA1D52E_6038_UN | 34 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C(C(=CC=N3)Cl)F | 49511A2B65C5AD2F_52288E7D3F2E5E38_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)[CH]3C[C]4(C3)CC[CH2]CC4 | B2E108567C19C32C_AE40C69FD327EB9C_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(OC)F)=O | EF46274196E2E0CB_62436DF2764B1E7B_6038_UN | 22 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)COC3=CC4=C(C=C3)C=CC=C4 | AD168CBDD37B9CEE_3D695ECA8F835143_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C[N]3C=CC4=C3C=CC=C4[N](=O)=O | A388DA19CC9086D6_24F40A0129B791F9_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC=C(C=C3)C4CCOC4 | BD5A421643346B44_7EC9E018E8295FE2_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C(C=CS3)[N]4C=CN=N4 | 67C6C4C636A6929C_28F9FB602A6E0A4D_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3CCN(CC3)C(=O)C4=CC=CO4 | 113D1F4CA6ECC387_903A3E5F9763D8F6_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(CCC)CCC[S](=O)(=O)C)=O | C4DEE5817B79B8B1_F6F3E1C8C97DD544_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3CCCC34OCCO4 | BED181F8CB543979_7CC9B2415E444643_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C(C=CC=C3)C(=O)C4=CC=CC=C4 | F09AEEF1BC4C947F_A8F1163A5C76FB87_6038_UN | 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3=NC=C[N]3C)=O | 308F7418E6EEA1DF_4F23DB6C3123E61B_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=NN(C(=O)CC3=O)C4=CC=C(C=C4)F | 7275AA0CE2239720_DE139319DABFEB10_6038_UN | 33 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=CC3=CC=CC(=C3O4)C)=O | 31ECDD5C80CCD9E3_94B2DAA8C0D2634F_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(OC)=O)=O | 70E5C2EA8CE6A586_0E9C14D3A89087DA_6038_UN | 22 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=CC3=C([N](C)N=C3)N=C4)=O | 2B4F3A3A15251F28_A93EE87C3DC04F74_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC=N[N]3C4CCCC4 | 5122C6E46CE5C8E9_7654469CAA8FAEE6_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=CC3=CC(=C(C=C3O4)C)C)=O | 42A0DA8A1978723D_B28E5514DDB59A15_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CN=C(SC)C=C3)=O | ACBCACB5838D9111_177D5AC4C8F687AC_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3=C(C)N=C(NC3=O)N)=O | CEB4DFF0BF0BE7DD_E742E625A86951B5_6038_UN | 28 |
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=CC=C5 | 75A4405C2BB885BA_5FA8777D4B9DC790_6038_UN | 33 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC4=CC=C([N]3N=C(C)C=C3C)C=C4)=O | D312175F50A093A4_CE6AE94249DE06BA_6038_UN | 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC(=O)NN3 | 877533FA95279AD8_75C1117863BA8E17_6038_UN | 24 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C)C3=CC=C(C)S3)=O | 629E0C83B7D282B4_D6E298775CEC8991_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3=C[N](N=C3C)C)=O | C118FA9BC67B4059_972A7977FE0180A1_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=NN=N[NH]3 | 3C23AD9EE10400DE_92DE69964B52315F_6038_UN | 23 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4(CC3=CC=CC=C3)CCOCC4 | CEF8A6876D23A8A0_AFF98E7EAD3A9429_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=C(C=CC(=C3)C#N)F | 0A29DA63EB9B2621_F61DD675477F384D_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3CC4(C3)CCOCC4 | F2456AB9D4C2E7E2_772BB8B1DC29E704_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(OCCOC)C)=O | DAC9F95DEAFCDD68_9E7F5297D9180A91_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4(C3=CC(=C(OC)C=C3)OC)CCCCC4)=O | 3AC024D3CC2B8307_24B174E787D29463_6038_UN | 34 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(OC)C=NC(=C3)F)=O | 42546351396E1478_1809CDCDFFC85D57_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3(CC=C)CCCC3 | D595E62A8586B758_47E7F67CCFADD70E_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3CN(CC3)C4CCCCC4 | E7CE90E8DE5974FB_DA509B0CAACE9F5A_6038_UN | 29 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C4=C(OC3=C(OCC)C=CC=C3)C=CC=C4)=O | 22464FCFA36778BB_97A2AF876BE34917_6038_UN | 34 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3N(CCNC3)C(=O)N)=O | F82E6DA502CD6A07_B6EBF5E96264B987_6038_DP | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3(CC3)C(=O)C4CC4 | 253FB49F760B3EB2_25A1D64467135D59_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3=C(C=CC(=C3)C)F)=O | E38B086D873FFCE0_EAB76FFF0C06321C_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C(C)C)N=C(C=C3)C)=O | BC95BC56988E56AC_24DCC27B110035E8_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(C)OC(=N3)C4=C(C=CC=C4)F)=O | 5EF29C89E55C3F1C_49460DC259F2C099_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CN[S](=O)(=O)CC3=CC(=CC=C3)C#N | 5EB00E73902C1AAD_180F1CE583775551_6038_UN | 32 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CCOC3=CC=C(C(N)=O)C=C3)=O | 5CB6D8B0921025BB_D21BC1CAAF3CB56B_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C5CCC4=NN=C(C3=CC=CC=C3)[N]4C5 | 58CB69B9A28C7DAD_E610920ABCAAA6B7_6038_UN | 33 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C5CCC4=NN=C(C3=CC=CC(=C3)C)[N]4C5)=O | 67CD3A697AB125EA_855BD34AED580002_6038_UN | 34 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C)OC3=NC=CC=C3)=O | 884E16E4F31F6B37_1783B35E1AF64FEB_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3CC4=C(C3)C=CC=N4 | AEE29955A46270C0_4037AB2F7076ED50_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C34C(C3)(C4)C5=CC=CC=C5 | 5BDC9DDB842D86A5_CD8D774BE8DF12ED_6038_UN | 28 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)COCC3CCCC3 | 8FD40BC8C11C207F_363940267F1AE6C2_6038_UN | 26 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C(C)(C)CC3=CC=C(C=C3)C#N)=O | EF152F5E688E1B94_D53587C09D199393_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C3=CC(=C(C=C3)N4CC[S](=O)(=O)CC4)F | 0EDFE62F8F9EADD2_6F9259A6D55912CE_6038_UN | 33 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=NC(=C[N]3C)C4=CC=CC=C4)=O | 50F7C00CD9671C24_CC880F98744D235E_6038_UN | 30 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3CCCCN3C(N)=O)=O | 5EFBAA4D139A4CE1_483FD0306B6B458F_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=C(OCC)C=CC=N3)=O | 2F6558D81720A84D_D25C097FA00A38D9_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=CC(=C(C=C3F)F)C)=O | EDEF144FB29A3D6C_CE258BC9183506DD_6038_UN | 27 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)CC3CCC4CC34 | A0A235814A0DFBBF_2E2E04657B4B884E_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(=O)C4=C(N=C3C=CC=CC3=N4)C5CC5 | 3CFC344E5E622CC9_5347EB2E4190122D_6038_UN | 31 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(CC3=NN=C(C)S3)=O | 12FF71ABFA484974_42BD2D1DDCF23816_6038_UN | 25 |
O([C@@H]1CCCC[C@H]1C2=CC(=C(C(=C2)F)F)F)C(C3=NOC(=C3)C4=CC=C(C)C=C4)=O | 0BA0613E94A733E0_D3857F6F15E4CDAB_6038_UN | 30 |
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