product_name stringlengths 43 43 | product_smiles stringlengths 23 76 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
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"4A365670229F34CE_1C8241A504BC791F_1031_UN" | "[N]2(C1=NN=C(C=C1)CO)C(=C(C(=C2C)C(OCC)=O)C)C" | 21 | "C54DB4E8DDFD5638" |
"DBC32196F576F17E_AF45A42D3144C141_6013_UN" | "COC1=C(C=C(C=C1)[S](=O)(=O)NC2=CC=C(C=C2)C=C)N" | 21 | "C55090CB434A0607" |
"E712226D05C7B555_D082A865FAF0D7FC_6016_UN" | "Cl[S](=O)(=O)C1=C[NH]C2=C1C=C(C=N2)C(=O)C3=CC=CC=C3" | 21 | "C55631DBFBD4C7D0" |
"75A3A025E8A64BF3_1C95196CA625B761_1031_UN" | "[N]2(CC1=CC(=CC=C1)F)C(=C(C(=C2C)C(OCC)=O)C)C" | 21 | "C55AEC217F649846" |
"019B0A63DF98F4A0_197E0C21CFFFAC9E_6016_UN" | "FC1=CC2=C(C=C1)OC=C2C(=O)C3=CC4=C(C=C3)OCO4" | 21 | "C57A03A4830B6411" |
"320FD06C13F82CB6_5A19CDE2EDBA7C60_1031_UN" | "COCCOCC[N]1C2=C(C(=C1C)C(OCC)=O)CCC2" | 21 | "C582786DCE83A0DB" |
"926897FAC4C12558_9E445269EA536174_2230_UN" | "C2(=O)C1=CC=CC=C1C(=NN2CC)C3=CC(=C(C=C3)F)F" | 21 | "C599FA217619C39F" |
"0057CEB367C3FFAE_5A3E934BE3009927_1031_UN" | "[N]2(CC1=NC=CC=C1)C3=C(C(=C2C)C(OCC)=O)CCC3" | 21 | "C5A526C4C039459C" |
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