product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
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"087085C90D795BD8_CD3FF46E88FB2B61_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCC2(N)CCNCC2" | 21 | "4C1D8C9B80BA8914" |
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"C6E4CDDB6C87C3D6_4D6EB3A74C19AF46_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCN2CCC(N)CC2" | 21 | "4C1D8C9B80BA8914" |
"9A8C9E2A3032685B_8A5BC23481699C86_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2CC[S](=O)(=O)CC2" | 21 | "4C1D8C9B80BA8914" |
"853B8CB9D1AE6E05_B0E9562B88347C75_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(N=C(CC)O2)C" | 21 | "4C1D8C9B80BA8914" |
"3E6F637F3F71C9BB_C7E7BC037FE72C06_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=CSC3=NC=C[N]23" | 21 | "4C1D8C9B80BA8914" |
"8DD2E41FBB060E00_731231023CE103E1_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCN[S](N(C)C)(=O)=O" | 21 | "4C1D8C9B80BA8914" |
"019762F0274051F3_CD143B168B96C8EC_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC[N]2N=CC(=C2C)N" | 21 | "4C1D8C9B80BA8914" |
"EDC9FA816F473820_B694DA93995C0761_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC(C2=NN=C[N]2C)N" | 21 | "4C1D8C9B80BA8914" |
"28DAFBA8D039F482_1A1661B8A029C6EB_6031_DP" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2CC23CCNCC3" | 21 | "4C1D8C9B80BA8914" |
"E271699094F93095_1116905E5C8B1791_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(C)C(=CC=C2)Br" | 21 | "4C1D8C9B80BA8914" |
"9DBC6292412757CD_65196B1E5910FB2A_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(C)C=CC=C2Cl" | 21 | "4C1D8C9B80BA8914" |
"639C2A405538F04E_D44A2AEAEB54B32C_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(N)C(=CC=C2)Cl" | 21 | "4C1D8C9B80BA8914" |
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