product_name stringlengths 43 43 | product_smiles stringlengths 23 76 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
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"BB193E30453258DF_76FC99E6C93EEB09_1031_DP" | "NC2CCC(CC[N]1C(=C(C(=C1C)C(OCC)=O)C)C)C2" | 21 | "AF336CAB107FC42E" |
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"C66BEAEE4F32E265_69E59DBB584B9505_1031_UN" | "CCC[N]1C=C(N=C1)[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | 21 | "B02A68F6810ABA22" |
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"744878B14BA03273_2EB06BCB59D34E42_1031_UN" | "CC1=NC(=CC=C1)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3" | 21 | "B12BDE447AEA92F9" |
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"EE58BECF8A91E4F7_8A5BF8FBE1CDA0A0_2218_UN" | "CCOC(=O)C1=NC(=CC(=C1)C2=N[NH]N=N2)C(=O)OCC" | 21 | "B17052DC0EF66184" |
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"BC8DF91CA0499FED_680733CC0BD40BCD_1031_UN" | "CCN[S](=O)(=O)CC[N]1C(=C(C(=C1C)C(OCC)=O)C)C" | 21 | "B1C8C681D29524EA" |
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"92C9A595FD222FEE_2DB81935715C4D4E_1031_UN" | "COC1=CC(=N[NH]1)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3" | 21 | "B223ACBA526591F5" |
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"1A546450BF9E8D7F_68B59C8CC2C7F3EA_6016_UN" | "CCOC(=O)C1=CON=C1C(=O)C2=CC3=C(C=C2)OCO3" | 21 | "B4B193098E333B65" |
"AE6895CF026E1DF0_68CB51435DEAAA8A_6016_UN" | "CC(=O)C1=C(C=C(C=C1)C(=O)C2=CC3=C(C=C2)OCO3)Cl" | 21 | "B4CF5EC6111E6205" |
"2F710918AD34184E_6D19A07CF33B6D91_1031_UN" | "CC1OCCC1CC[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | 21 | "B4D655312A7A42B6" |
"B91E35DBED210F54_2B4014667BE00C7D_1031_UN" | "CC1=C(N=CC=N1)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3" | 21 | "B4DBA1E958D9D0C6" |
"B57775527420EBCC_68DFF74474402865_6016_UN" | "CC(=O)C1=C(C=CC(=N1)C(=O)C2=CC3=C(C=C2)OCO3)F" | 21 | "B4DBF8C138B4E0EA" |
"0B1D0F3787BCDDCA_6D12D552A7EFC206_1031_UN" | "CC(C)(C[N]1C(=C(C(=C1C)C(OCC)=O)C)C)CC(F)F" | 21 | "B4DD201F7EAEED21" |
"23B4D9F9610A50DA_A13AAEB9B088DB77_6016_UN" | "OC(=O)C1=CC=C(S1)C2=CC=C(S2)C(=O)C3=CC=CC=C3" | 21 | "B4EE3707B1ACCB5B" |
"8AEB3F86207F1EBF_6D2080782CF66D38_1031_UN" | "[N]2(CCC[N]1N=CN=C1)C(=C(C(=C2C)C(OCC)=O)C)C" | 21 | "B4EF7535F5B7421F" |
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