diff --git "a/data/81.csv" "b/data/81.csv" --- "a/data/81.csv" +++ "b/data/81.csv" @@ -1,67598 +1,64635 @@ product_name,product_smiles,heavy_atoms,r1_hashisy -"""598CEDA1BADB49D0_C09908CBF16F710F_7022_UN""","""C2(=C1CCOC1=CC=C2)NC3=CC=N[N]3CC4=CC=CO4""",21,"""7CE186E6FB0E099A""" -"""43CA5C6D48B31A64_327A6421C616F0DA_7022_UN""","""C2(=C1CCOC1=CC=C2)NC3=C(C(OCC)=O)C(=NO3)C""",21,"""7CE186E6FB0E099A""" -"""027C800566029461_BB51E06DC0CA34F1_7022_UN""","""C2(=C1CCOC1=CC=C2)OCC3=C(C4=C(S3)C=CC=C4)Cl""",21,"""7CE186E6FB0E099A""" -"""2E520FF3F18EF072_91F12C1BBE5DEC19_7022_UN""","""C2(=C1CCOC1=CC=C2)NC3=CC(=NO3)C4=CC=CC=C4""",21,"""7CE186E6FB0E099A""" -"""267CD5965D33C40E_03966E59C83F731A_7022_UN""","""C2(=C1CCOC1=CC=C2)NC3=N[N](C=C3)C4=CC=CC=C4""",21,"""7CE186E6FB0E099A""" -"""0ECF7ADC986C805E_9A9AF351D71B64FB_7022_UN""","""C2(=C1CCOC1=CC=C2)NC3=CC=C(C=C3)[N]4C=CC=N4""",21,"""7CE186E6FB0E099A""" 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-"""FC1CC51D0D499BEB_E751B9B227DC31F5_7022_UN""","""C1(=CC=C(C=C1)OC2CCCC2)NC3=C(C=C(C)C=C3)F""",21,"""2CF5FCDFF559BF69""" -"""E1B1AD8F1DC6D24C_B7793B55470494FF_7022_UN""","""C1(=CC=C(C=C1)OC2CCCC2)NC(=O)C3=CN=CC=C3""",21,"""2CF5FCDFF559BF69""" -"""8FF4B4AB6FCDE130_665D13A0535CF00A_7022_UN""","""C1(=CC=C(C=C1)OC2CCCC2)OC3CCCC(OC)C3""",21,"""2CF5FCDFF559BF69""" -"""432E8A440382F9AF_9068D7810FD97D16_7022_UN""","""C1(=CC=C(C=C1)OC2CCCC2)OCCCCCCCBr""",21,"""2CF5FCDFF559BF69""" -"""4B82AEDF9E86DB57_5C6282A13F5E16DE_7022_UN""","""C1(=CC=C(C=C1)OC2CCCC2)NC3=CC(=NO3)C4CC4""",21,"""2CF5FCDFF559BF69""" -"""7F11F553E0039018_5FAE73BC6B4C6BF3_7022_UN""","""C1(=CC=C(C=C1)OC2CCCC2)NC3=C(C=C(C=C3)Cl)I""",21,"""2CF5FCDFF559BF69""" -"""639F6B64FE0CC7AC_9D4D64214E879DE9_7022_UN""","""C1(=CC=C(C=C1)OC2CCCC2)NC(=S)C[N]3C=CC=N3""",21,"""2CF5FCDFF559BF69""" -"""C681F02B6628D65E_D72B10D58F78DF75_7022_UN""","""C1(=CC=C(C=C1)OC2CCCC2)NC3=C(C)C=CC=C3Cl""",21,"""2CF5FCDFF559BF69""" 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