product_name stringlengths 43 43 | product_smiles stringlengths 23 76 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
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"1CAF2325F6BEACEC_8ED69CC6C7ECEBB1_1031_DP" | "NCC3(C[N]1C2=C(C(=C1C)C(OCC)=O)CCC2)CCC3" | 21 | "114D2949E4D5370A" |
"E2AA36420E95B4DA_2A7C2D97158944A2_2218_UN" | "OC(=O)C1=C(C=CC=C1)OC2=C(C=CC=C2)C3=N[NH]N=N3" | 21 | "115787B0FAB28586" |
"D8EC61F28E0A5184_8EE80BE6455F5504_1031_UN" | "[N]2(CC1OCOCC1)C3=C(C(=C2C)C(OCC)=O)CCC3" | 21 | "1173BE69666689BF" |
"5B814A0D860C3F76_768788BB0219C271_6043_UN" | "CC1=CC(=C(C)[N]1C2=CC=C(C=C2)N[S](C)(=O)=O)C(=O)O" | 21 | "1197C00EA2BA3152" |
"4C57D8FD58F7032B_C869715DBEF49CE4_1031_UN" | "CC[N]1N=CC(=C1[N]2C(=C(C(=C2C)C(OCC)=O)C)C)C" | 21 | "11A6841067B5B3C3" |
"820AEE7E14E83C9D_C8632D156A77F6E2_1031_UN" | "C[S](=O)(=O)C1(CC1)C[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | 21 | "11ACD858B336D9C5" |
"580E3C8E59CAD898_043F2E36A362ED1F_6016_UN" | "CCOCCCNC1=C(C=CC=N1)C(=O)C2=CC=CC=C2" | 21 | "11EBB788A246FD33" |
"150B9EEC75F04B0A_CDF02C9F9D4719DC_6016_UN" | "C2(=C1C(NCC[N]1N=C2)=O)C(=O)C3=CC4=C(C=C3)OCO4" | 21 | "11F4231AD1B3D153" |
"E1226CA203C2FFC4_07D3CC3137B5166E_6016_UN" | "COC(=O)C3=CC1=C(N=CC(=C1)C(=O)C2=CC=CC=C2)S3" | 21 | "1207558F36910642" |
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