product_name stringlengths 43 43 | product_smiles stringlengths 23 76 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
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"B966BA1191453423_F48D3EEBCE4D54DC_6043_UN" | "CC1=CC(=N[N]1C2=C(C=CC=C2)N[S](=O)(=O)C=C)C(=O)O" | 21 | "8257E24438A71A66" |
"BE815281BE2413B8_53301E55AB93FC79_2875_DP" | "COC(=O)C2=C([N]1N=NC(=C1)CN)[N](C)C3=C2C=CC=C3" | 21 | "83EBC2B17B1AA95F" |
"F80A7395C3313898_060D55AF8E6B21B7_2875_UN" | "COC(=O)C2=C([N]1N=NC(=C1)CBr)[N](C)C3=C2C=CC=C3" | 21 | "83EBC2B17B1AA95F" |
"B4E25206AD7A7AE9_B8F9FEFE563F76DC_2875_UN" | "COC(=O)C2=C([N]1N=NC(=C1)CO)[N](C)C3=C2C=CC=C3" | 21 | "83EBC2B17B1AA95F" |
"9EC0FCC3B064D9C3_BFF37A23AE0B34C1_2875_UN" | "COC(=O)C2=C([N]1N=NC(=C1)SC)[N](C)C3=C2C=CC=C3" | 21 | "83EBC2B17B1AA95F" |
"A936440297718388_B2E9D3384D0C5F0C_6043_UN" | "OC(=O)C1(CC(F)(F)C1)C2=CC(=CC=C2)N(C)[S](=O)(=O)C" | 21 | "85199E0EA6A521BA" |
"33A4BAB22A46CC0A_1282B6D964A4FAA2_6043_UN" | "OC(=O)C1(CC(F)(F)C1)C2=CC(=CC=C2)N3CC[S]3(=O)=O" | 21 | "85199E0EA6A521BA" |
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