product_name stringlengths 43 43 | product_smiles stringlengths 23 76 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
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"93AE58CE9586D995_D45867C062524D36_6016_UN" | "CC(=O)C1=C(C=C(C=N1)C(=O)C2=CC3=C(C=C2)OCO3)F" | 21 | "085C68452EA685B9" |
"437673D1C075C249_971A8350917820F4_1031_UN" | "[N]2(CC1OCCCO1)C3=C(C(=C2C)C(OCC)=O)CCC3" | 21 | "088136DFB241FC4F" |
"F2A9EB58CD2312F6_1D574872AF42FF46_6016_UN" | "NC1=C(N=C2C(=CC=C[N]12)C(=O)C3=CC=CC=C3)C(=O)O" | 21 | "0883D1CCAE66EF6A" |
"30D3F9603DF5FFC2_D14B192B17CA7B68_1031_UN" | "C[S](=O)(=NC(=O)C[N]1C(=C(C(=C1C)C(OCC)=O)C)C)C" | 21 | "0884EC66CE8B544F" |
"AE673F095F83E205_97332963B80C2DDA_1031_UN" | "[N]2(C1=NC=C(N=C1)Br)C3=C(C(=C2C)C(OCC)=O)CCC3" | 21 | "08A89CEC9B35F161" |
"79D8C1AEC11E0A13_9757B227F188701F_1031_UN" | "C[N]1C=CC=C1C[N]2C3=C(C(=C2C)C(OCC)=O)CCC3" | 21 | "08CC07A8D2B1ACA4" |
"CE57C1FAF15F86BE_D4D5FC71F4E7083B_6016_UN" | "OC1=C(N=C(C=C1)C(=O)C2=CC3=C(C=C2)OCO3)[N](=O)=O" | 21 | "08D1F3F4B813C0B4" |
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