diff --git "a/data/116.csv" "b/data/116.csv" --- "a/data/116.csv" +++ "b/data/116.csv" @@ -1,64928 +1,64753 @@ product_name,product_smiles,heavy_atoms,r1_hashisy -"""A9CAC51EBE17C01B_FAD25DAF3457B2F4_7019_UN""","""C(C(=C)CC#N)=CC1=CC=C(O1)C3=NC2=C(C=CC=C2)S3""",21,"""50801688F8FEDCE4""" -"""F32A9C896B305651_3FAD67CC7B9C7FF0_7019_UN""","""C(C(=C)CC#N)=CC1=C(C=C(OCCC)C=C1)OCCC""",21,"""50801688F8FEDCE4""" -"""AB74DD5B73D2B514_13693D112DEFFB24_7019_UN""","""C(C(=C)CC#N)=CC1=CC=C(C=C1)OCC2=CC=CC=C2""",21,"""50801688F8FEDCE4""" -"""09342AF5B612F8B3_90FB4ECD77AAB828_7019_UN""","""C(C(=C)CC#N)=CC1=C[N](N=C1C(C)C)C2=CC=CC=C2""",21,"""50801688F8FEDCE4""" -"""4C1F7C98CC6F7A63_376C4E6E52FB13DA_7019_UN""","""C(C(=C)CC#N)=CC1=C(C)[N](C(=C1)C)C2=CC=C(C=C2)F""",21,"""50801688F8FEDCE4""" -"""AD6C8AAACD6D9EEC_031B0F558F947786_7019_UN""","""C(C(=C)CC#N)=CC1=CC(=C(C=C1)OCCC(C)C)OC""",21,"""50801688F8FEDCE4""" 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+"""4CC378EDE56E9F48_5E421AC30EA195CB_6034_UN""","""NCCCC2=NC1=C(N=CC=C1)N2CC3=CN=C([N]3C)Br""",21,"""095E7A38044DE724""" +"""A4B15E138A7EE71E_D96B780A266EC738_6034_UN""","""NCCCC2=NC1=C(N=CC=C1)N2CC3=NC(=C[N]3C)C""",21,"""095E7A38044DE724""" +"""9D6C282CFCADC978_38DB0E2F25D09CED_6034_UN""","""NCCCC2=NC1=C(N=CC=C1)N2C[C@@H]3C[C@@H]3C(F)(F)F""",21,"""095E7A38044DE724""" +"""860BD389D6F0BDD7_5B986C498253EF5F_6034_UN""","""NCCCC2=NC1=C(N=CC=C1)N2C[C@@H]3C[C@@H](OC)CN3""",21,"""095E7A38044DE724""" +"""0FC02669697A4F23_BFA22930E2345BC2_6034_UN""","""NCCCC2=NC1=C(N=CC=C1)N2CCC3NCCNC3""",21,"""095E7A38044DE724""" +"""0099E3EAF3986715_BEBF6230B2904ED0_6034_UN""","""NCCCC2=NC1=C(N=CC=C1)N2CC(C)(C)CCC#N""",21,"""095E7A38044DE724""" +"""C81A98ECDF2E6502_C448238113E54A05_6034_UN""","""NCCCC2=NC1=C(N=CC=C1)N2CC[N]3N=CC=C3N""",21,"""095E7A38044DE724""" +"""44E25E68F1B3DA44_4A855EB0E80CFCF5_6034_UN""","""NCCCC2=NC1=C(N=CC=C1)N2C3=COC=C(Br)C3=O""",21,"""095E7A38044DE724""" 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