product_name stringlengths 43 43 | product_smiles stringlengths 23 76 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
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"018FD0874F80952D_42452705FA6D435F_1031_UN" | "COC1=NC=C(N=C1)[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | 21 | "9B8AD248232C6C78" |
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"729CA17975C1AE72_79CB1CCA94F802DE_1031_UN" | "[N]1(CCOCCC(=O)O)C(=C(C(=C1C)C(OCC)=O)C)C" | 21 | "A004E9874DB92DF9" |
"E0DEEBF29177E2CE_7C01D39844C37A61_6016_UN" | "C2(=C1N=CC=CC1=CC=C2)C(=O)C3=CC4=C(C=C3)OCO4" | 21 | "A005DC1D0837B2EE" |
"A46581EFC5A0AEC7_3F936B66956CADA2_1031_UN" | "CSCC(C)(O)C[N]1C2=C(C(=C1C)C(OCC)=O)CCC2" | 21 | "A008DEE9B6557119" |
"1BCF073768454EFF_3FC5EF3EA4156628_1031_UN" | "CN1CC(C1)CC[N]2C3=C(C(=C2C)C(OCC)=O)CCC3" | 21 | "A05E5AB1872CBA93" |
"43BB933D2C1268B6_79B6FAECB589D58C_1031_UN" | "CSC1=C(N=CC=C1)[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | 21 | "A0790FA16CC8FAAB" |
"61942AAA688AFF9D_79B25342C06006F3_1031_UN" | "CC(O)CC(C)(C)C[N]1C(=C(C(=C1C)C(OCC)=O)C)C" | 21 | "A07DA60F192129D4" |
"0B778D3804E02DA2_7CA5B42FB86837D4_6016_UN" | "O=[N](=O)C1=C(N=CC(=C1)Cl)C(=O)C2=CC3=C(C=C2)OCO3" | 21 | "A0A1BBAAF49CFF5B" |
"3446D231BAD796F2_7962E05D9846C46A_1031_UN" | "COC(C[N]1C(=C(C(=C1C)C(OCC)=O)C)C)CC(C)C" | 21 | "A0AD15104107EB4D" |
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