diff --git "a/data/2.csv" "b/data/2.csv" --- "a/data/2.csv" +++ "b/data/2.csv" @@ -1,64320 +1,41922 @@ product_name,product_smiles,heavy_atoms,r1_hashisy -"""E76047C3E42644E7_A45CB4131F3A96B7_6005_UN""","""NCCNC(=O)C1=CC=C(C=C1)C2=CC=CC(=C2)C(C)=O""",21,"""D79D6F779CD6D9EE""" -"""538D55512C33CDFB_9C95CB8C879CE246_6005_UN""","""NCCNC(=O)C1=CC=C(C=C1)C2=CC=CC(=C2)C(C)C""",21,"""D79D6F779CD6D9EE""" -"""8DA96BAEAAA0BE8E_B2299BBCA93C097A_6005_UN""","""NCCNC(=O)C1=CC=C(C=C1)C2=CC(=C(C(=C2)F)F)F""",21,"""D79D6F779CD6D9EE""" -"""1576FCEE02A5CFA1_9F283C2A8ECA3C46_6005_UN""","""NCCNC(=O)C1=CC=C(C=C1)C2=CC=C(C(C)C)C=C2""",21,"""D79D6F779CD6D9EE""" -"""BCC9AD64FDBE5F31_D60D192C5DA46EB4_6005_UN""","""NCCNC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O""",21,"""D79D6F779CD6D9EE""" -"""B229C94AEB2D818A_3DABFB1B5ED31783_6005_UN""","""NCCNC(=O)C1=CC=C(C=C1)C2=CC3=C(C=C2)CCC3""",21,"""D79D6F779CD6D9EE""" -"""56A677149A975254_1257D97DD2E4D25B_6005_UN""","""NCCNC(=O)C1=CC=C(C=C1)C2=CC=C(C(C)=O)C=C2""",21,"""D79D6F779CD6D9EE""" -"""55F78CCB4F698B06_E04644D442966040_6005_UN""","""NCCNC(=O)C1=CC=C(C=C1)C2=CC(=C(CO)C=C2)Cl""",21,"""D79D6F779CD6D9EE""" -"""E7BD2B869E645F85_EE07BBC8959186A9_6005_UN""","""NCCNC(=O)C1=CC=C(C=C1)C2=C(C=CC=C2)C(=O)O""",21,"""D79D6F779CD6D9EE""" -"""D0D1594680617A4B_D4EBB94A46B38805_6005_UN""","""NCCNC(=O)C1=CC=C(C=C1)C2=CN=CC3=NC=N[N]23""",21,"""D79D6F779CD6D9EE""" -"""16A1FBE8382DCCB4_9D79BBD741BB6D21_6005_UN""","""NCCNC(=O)C1=CC=C(C=C1)C2=CC=CC(=C2)C#CC""",21,"""D79D6F779CD6D9EE""" -"""8DB4324C21DCFCC1_9D7D3FA550D346BE_6005_UN""","""NCCNC(=O)C1=CC=C(C=C1)C2=CC=CC(=C2)CSC""",21,"""D79D6F779CD6D9EE""" -"""39B7A409733478FB_B9FF5503080F189F_6005_UN""","""NCCNC(=O)C1=CC=C(C=C1)C2=CC(=C(C=C2F)F)C""",21,"""D79D6F779CD6D9EE""" -"""59024156380F6539_A26ACB6B22DD10FD_6005_UN""","""NCCNC(=O)C1=CC=C(C=C1)C2=C(N(C)C)C=CC=C2""",21,"""D79D6F779CD6D9EE""" -"""77049E06935103FA_0EB857EBCBE5FD6C_6005_UN""","""NCCNC(=O)C1=CC=C(C=C1)C2=CC3=C(C=C2)C=CO3""",21,"""D79D6F779CD6D9EE""" -"""56A6D377F3E572DD_1D938F8BF2C46ABB_6005_UN""","""NCCNC(=O)C1=CC=C(C=C1)C2=CN=C(C=C2)[N](=O)=O""",21,"""D79D6F779CD6D9EE""" -"""04A79ABBBD9F35BF_834DC209DA5F2B3B_6005_UN""","""NCCNC(=O)C1=CC=C(C=C1)C2=C(C=C(C=C2F)F)Cl""",21,"""D79D6F779CD6D9EE""" -"""8B0A61754D087FBB_9BE2460341503EA3_6005_UN""","""NCCNC(=O)C1=CC=C(C=C1)C2=C(C=C(OC)C=C2)C""",21,"""D79D6F779CD6D9EE""" -"""CAD9C4B97D8C54FC_F81562ABAE5B0653_6005_UN""","""NCCNC(=O)C1=CC=C(C=C1)C2=C(ON=C2COC)C""",21,"""D79D6F779CD6D9EE""" -"""7EB130A3C76C187E_74EF4DC2ABD7E12D_6005_UN""","""NCCNC(=O)C1=CC=C(C=C1)C2=CC=CC3=NC=C[N]23""",21,"""D79D6F779CD6D9EE""" -"""4B25D47451DA4C72_45C88DA7545C9891_6005_UN""","""NCCNC(=O)C1=CC=C(C=C1)C2=CSC=C2C(F)(F)F""",21,"""D79D6F779CD6D9EE""" -"""A3C1DA2AF0F98944_7742DBABE902C362_6005_UN""","""NCCNC(=O)C1=CC=C(C=C1)C2=CN=C(SC)C=C2C""",21,"""D79D6F779CD6D9EE""" 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