product_name stringlengths 43 43 | product_smiles stringlengths 23 76 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
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"D907AF62E77CA2F8_0ED30180A4E6CA13_6006_UN" | "CC1CCN(CC1)C(=O)C2=C(N=CC=C2)C3=CC=N[N]3C" | 21 | "400DB50252D2D9E5" |
"8BC1B9292EFC584F_FCC4BF9C12EB760A_6006_UN" | "CC1CCN(CC1)C(=O)C2=C(N=CC=C2)C3=C[N](C)N=C3" | 21 | "400DB50252D2D9E5" |
"FE630B83C5AB86FE_3A1285D834065045_6006_UN" | "CC1CCN(CC1)C(=O)C2=C(N=CC=C2)C3=CN=CN=C3" | 21 | "400DB50252D2D9E5" |
"25CAA8542A3FB205_45C121E93F0B3F80_6006_UN" | "CC1CCN(CC1)C(=O)C2=C(N=CC=C2)C3=CC=CC=C3" | 21 | "400DB50252D2D9E5" |
"FE487F296B9C0732_0BEC22DC3B7768F4_6006_UN" | "CC1CCN(CC1)C(=O)C2=C(N=CC=C2)C3=CC=NC=C3" | 21 | "400DB50252D2D9E5" |
"660411E6C3EAB84B_8CCFAFF3C54C83DD_6003_UN" | "O(C1=CC2=C(C=C1)C(=O)NCCC2)C3=CC=C(C=C3)C#N" | 21 | "401FC3D3261D20D1" |
"7A77240A992A4026_B3EF55FB84D43EFC_6003_UN" | "O(C1=CC2=C(C=C1)C(=O)NCCC2)C3=CC=CC=C3[N+]#[C-]" | 21 | "401FC3D3261D20D1" |
"C34B6DCEA00D46FA_B4B8A089E599035E_6003_UN" | "O(C1=CC2=C(C=C1)C(=O)NCCC2)C3=CC=CC=C3C#N" | 21 | "401FC3D3261D20D1" |
"0B12587D7AB1FAE9_5C3802ED7B672A22_6003_UN" | "O(C1=CC2=C(C=C1)C(=O)NCCC2)C3=CC=C(C=C3)[N+]#[C-]" | 21 | "401FC3D3261D20D1" |
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