product_name stringlengths 43 43 | product_smiles stringlengths 23 76 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
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"4C55905C248637D6_3EB518CEE6479652_6016_UN" | "OC(=O)C3=CC1=C(C=C(C=C1F)C(=O)C2=CC=CC=C2)[NH]3" | 21 | "2B618170E763867E" |
"4CBF163B8BD282B4_F776EF06722A5903_6016_UN" | "ClC1=CN=C2C=CC(=C[N]12)C(=O)C3=CC4=C(C=C3)OCO4" | 21 | "2B72E0833EDE918C" |
"3579025DB6F85115_F25096533B706BA0_1031_UN" | "CCC2=CN=C(C[N]1C(=C(C(=C1C)C(OCC)=O)C)C)O2" | 21 | "2B9F631EE2314487" |
"CEE9363937909DB8_F213D9581FED0D05_1031_UN" | "CCC1=C([NH]N=C1C)[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | 21 | "2BDC2C15C6AC2222" |
"2160BFE4489A272C_B472FD5CE3D3C433_1031_UN" | "[N]2(C1=C(C=CC=N1)F)C3=C(C(=C2C)C(OCC)=O)CCC3" | 21 | "2BE948D3C0EA1888" |
"776766985C016244_B4679DBF0FD92D6E_1031_UN" | "CC1=NC(=N[NH]1)C[N]2C3=C(C(=C2C)C(OCC)=O)CCC3" | 21 | "2BFC28302CE0F1D5" |
"E7A11F13F0DEF5F7_39DE351E369987BF_6016_UN" | "C1(=C(C=CC=C1)C2NCCNC2=O)C(=O)C3=CC=CC=C3" | 21 | "2C0AACA037BD9793" |
"B023682F4938AD63_F5F3E8043183093B_1031_UN" | "CCC1=C([N](C=N1)C)[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | 21 | "2C3C1D49E8C2261C" |
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