product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
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"A5ADC9CC2BF7CBDB_547E5CEE4F34FDCA_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2CNCC(C)(C)O2" | 21 | "4C1D8C9B80BA8914" |
"B161B5D94312C539_C4C9EDA44F00FDA9_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2CN3CCC2CC3" | 21 | "4C1D8C9B80BA8914" |
"156186E86FF9BD72_F5A1076AFD47B44A_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2(COC)CCCC2" | 21 | "4C1D8C9B80BA8914" |
"168B4758AD77BCE8_6CB00AEEE6B5531D_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OC[C@H]2CCCN2C(C)=O" | 21 | "4C1D8C9B80BA8914" |
"17B21630DEBEC94B_B7074FFC94B298F1_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCOCCNC(N)=O" | 21 | "4C1D8C9B80BA8914" |
"643F51F1693A9CD8_29ADEB4B7D70588B_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(C(=CC=C2)Br)Cl" | 21 | "4C1D8C9B80BA8914" |
"AE0F36AD47EFE8A6_C9A1247A19F54848_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCC2=CC=CC(=N2)C" | 21 | "4C1D8C9B80BA8914" |
"D79877C79366EFF5_E07770729FE32366_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=CC(=CC(=C2)I)I" | 21 | "4C1D8C9B80BA8914" |
"E828F9C3B911F915_8FEA736E99437649_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCC2=NC=C(C)C=C2" | 21 | "4C1D8C9B80BA8914" |
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