diff --git "a/data/79.csv" "b/data/79.csv" --- "a/data/79.csv" +++ "b/data/79.csv" @@ -1,67312 +1,64528 @@ product_name,product_smiles,heavy_atoms,r1_hashisy -"""8DD7C58B282B52FF_4B64D79BD01B4941_7022_DP""","""N2CC[N]1N=CC(=C1C2)NC3=CC=N[N]3CC4=CC=CO4""",21,"""F71C59B6DA7A31D4""" -"""EA30E19406407417_B987BB71E762C894_7022_DP""","""N2CC[N]1N=CC(=C1C2)NC3=C(C(OCC)=O)C(=NO3)C""",21,"""F71C59B6DA7A31D4""" -"""9EEB13AD5CBC6E69_30AC3F3DE1BE0CBF_7022_DP""","""N2CC[N]1N=CC(=C1C2)OCC3=C(C4=C(S3)C=CC=C4)Cl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l""",21,"""F71C59B6DA7A31D4""" -"""55922B30A869E394_70F6052DB00D0263_7022_DP""","""N2CC[N]1N=CC(=C1C2)NC(C3=CC=C(OCC)C=C3)=S""",21,"""F71C59B6DA7A31D4""" -"""6ACEE08B0BD6AA74_0245154270A5D735_7022_DP""","""N2CC[N]1N=CC(=C1C2)NC3=C(C=C(C4=C3N=[S]=N4)Cl)Cl""",21,"""F71C59B6DA7A31D4""" -"""D716E1091B337E81_2D2FD60C5BBF529C_7022_DP""","""N2CC[N]1N=CC(=C1C2)NC4=C(N=C3C=CC=CC3=N4)Cl""",21,"""F71C59B6DA7A31D4""" -"""74DEDD051A7A70C4_4EED1B8A1DFC6C58_7022_DP""","""N2CC[N]1N=CC(=C1C2)OCC3=C(N(C)C)C=C(C=C3)Br""",21,"""F71C59B6DA7A31D4""" -"""01BADB9E8AD74DC6_981B10911CF74100_7022_DP""","""N2CC[N]1N=CC(=C1C2)NC3=C(N=CC=C3)[N]4C=NC=N4""",21,"""F71C59B6DA7A31D4""" -"""FE1B60340063EA11_E0A398501F156D78_7022_DP""","""N2CC[N]1N=CC(=C1C2)NCCCC3=CC=C(OC)C=C3""",21,"""F71C59B6DA7A31D4""" -"""6A01F215FC50783A_589241B159176D0F_7022_DP""","""N2CC[N]1N=CC(=C1C2)OC4=C3C=CC=CC3=C(C=C4)Cl""",21,"""F71C59B6DA7A31D4""" -"""8C7917972542391E_A6E351BBA88E4CED_7022_DP""","""N2CC[N]1N=CC(=C1C2)NC4=NC3=C(C=C(C=C3F)F)S4""",21,"""F71C59B6DA7A31D4""" -"""C5E49F728C84B8F4_BADAC39C08C89F58_7022_DP""","""N2CC[N]1N=CC(=C1C2)OC(C)(C)CCC3=CC=CC=C3""",21,"""F71C59B6DA7A31D4""" -"""4EFFFA978A7C46CD_E9C713CBDD550AF5_7022_DP""","""N2CC[N]1N=CC(=C1C2)NC3=CC=C(OC(CC)C)C=C3""",21,"""F71C59B6DA7A31D4""" 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-"""3692F2594B207FB1_43214016BD43D370_7022_UN""","""C1(=C(C=CC(=C1)C(F)(F)F)Cl)NCC(C(OCC)=O)(F)F""",21,"""7A4B0333D243A4C7""" -"""2DE5678842D2E4D5_5663664041F12F56_7022_UN""","""C1(=C(C=CC(=C1)C(F)(F)F)Cl)NC23COC(C)(C2)CCC3""",21,"""7A4B0333D243A4C7""" -"""4119C06AA14DB514_C655551624FD50AA_7022_UN""","""C1(=C(C=CC(=C1)C(F)(F)F)Cl)NCC2=C(C)N=C(C=C2)Cl""",21,"""7A4B0333D243A4C7""" -"""463920B61E7808E9_200DF4FF317ECC17_7022_UN""","""C1(=C(C=CC(=C1)C(F)(F)F)Cl)OCC2=C[N](C(C)C)C=N2""",21,"""7A4B0333D243A4C7""" -"""9E61A7DF86ADB810_624FF7AAE16C654C_7022_UN""","""C1(=C(C=CC(=C1)C(F)(F)F)Cl)N[CH]2CC[C](CC2)=[C](F)F""",21,"""7A4B0333D243A4C7""" -"""2D5DFC44AD103251_35CC8FA903EAA4A5_7022_UN""","""C1(=C(C=CC(=C1)C(F)(F)F)Cl)NCCC(C(OCC)=O)F""",21,"""7A4B0333D243A4C7""" -"""7821C7C426A01B31_12FCBE3034A7F3DF_7022_UN""","""C1(=C(C=CC(=C1)C(F)(F)F)Cl)NC2=C(C)N=C(C(=C2)Cl)Cl""",21,"""7A4B0333D243A4C7""" 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