product_name stringlengths 43 43 | product_smiles stringlengths 23 76 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
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"7E8EA8E82E583326_A1904DF7C56DAC95_1031_UN" | "CN(CC[N]1C2=C(C(=C1C)C(OCC)=O)CCC2)CCO" | 21 | "3E0BF878E654702E" |
"82D9173ACE11588B_E23AED3EB4BD117E_6016_UN" | "CC1=C(C=CC(=C1)C(=O)C2=CC3=C(C=C2)OCO3)CC#N" | 21 | "3E3EE2BBF849D9F1" |
"5A9C897B84EC98C8_2B869585A091752C_6016_UN" | "CC1(C)COC(=N1)C2=C(C=CC=C2)C(=O)C3=CC=CC=C3" | 21 | "3E520C3BA1B56500" |
"3A3C4F3F01AE7573_2B82C0C243C90B62_6016_UN" | "OC(=O)C1C2=C(CCN1)C=CC(=C2)C(=O)C3=CC=CC=C3" | 21 | "3E56597C42ED1B4E" |
"E0A44D7251307E72_E74656AC15DDB503_1031_UN" | "COCCOCCC[N]1C(=C(C(=C1C)C(OCC)=O)C)C" | 21 | "3E89A3E1CC9C9A24" |
"DE441F7CD4A2F40C_E75169AC4E6D00C8_1031_UN" | "CC1=C(SC=C1)CC[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | 21 | "3E9E9CE1972C2FEF" |
"8E21DCE04270D18F_E776095AFE26C017_1031_UN" | "[N]2(CC1=CN=C(C=C1)O)C(=C(C(=C2C)C(OCC)=O)C)C" | 21 | "3EB9FC172767EF30" |
"D3716CB7DF5197DB_59D6D35FDC061CF8_6043_UN" | "FC2=C1N=C(C(=C(C1=CC(=C2N[S](C)(=O)=O)Cl)Cl)C#N)Cl" | 21 | "3EC69BEA7CA5EFDB" |
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