product_name stringlengths 43 43 | product_smiles stringlengths 23 76 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
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"91592EA8F16356A5_82DBCF094C16D2CC_6016_UN" | "NCC1=C(C=C(C(=C1)F)F)C(=O)C2=CC3=C(C=C2)OCO3" | 21 | "5EDFC08C00E21A43" |
"D65CB886BF5031AC_4B326386449D84D5_6016_UN" | "FC(F)(F)C2=C[N]1C=CC(=CC1=N2)C(=O)C3=CC=CC=C3" | 21 | "5EE6FA3845B994F9" |
"5FC49720FAC85126_86F71F08FFED5A6D_1031_UN" | "CNC(=O)C(C)(C)C[N]1C(=C(C(=C1C)C(OCC)=O)C)C" | 21 | "5F38EA4526AC754A" |
"3CD1BE6292E250E7_86F63864CCDC0304_1031_UN" | "CCC1=NC(=CS1)C[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | 21 | "5F39CD29159D2C23" |
"F6107F95348ECC32_647CFED7E65A7649_2218_UN" | "CC1=C(C=CC(=C1)OCC2=CC=CC=C2)CC3=N[NH]N=N3" | 21 | "5F5754F00961B76D" |
"6D54104B4498C537_4A549DEF82E96495_6016_UN" | "CC3(C)NC(=O)C1=C(C=CC(=C1)C(=O)C2=CC=CC=C2)O3" | 21 | "5F80045183CD74B9" |
"91BC45481732CC07_864CE49B90A04ECC_1031_UN" | "C[N]1C(=CN=C1)CC[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | 21 | "5F8311D649E161EB" |
"1F360507330EEFD5_838EF50A16AD02C5_6016_UN" | "ClC2=CC1=NC(=N[N]1C=C2)C(=O)C3=CC4=C(C=C3)OCO4" | 21 | "5F8AFA8F5A59CA4A" |
"2DCA920441DB40C8_C003E7100F33FCA1_1031_UN" | "C[S](=O)(=O)SCC[N]1C2=C(C(=C1C)C(OCC)=O)CCC2" | 21 | "5F98529F2C0A201A" |
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