product_name stringlengths 43 43 | product_smiles stringlengths 23 76 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
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"30F50849C5543FC0_C13AEFED1F3035F0_6016_UN" | "CC1=N[N](C(=C1C(=O)C2=CC=CC=C2)N)C3=CC=CC=C3" | 21 | "D4EE76531E1425DC" |
"1089210FA5998E52_4B6F8A8D2404C193_1031_UN" | "[N]1(CCSCCC=C)C2=C(C(=C1C)C(OCC)=O)CCC2" | 21 | "D4F43F02073D1D28" |
"9E334388B1A5BF41_0D39EF6A09668086_1031_UN" | "COC1=NC(=CN=C1)[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | 21 | "D4F61A27D027AFA1" |
"6AB30098153D7CE9_0CD04AB3E4698044_1031_UN" | "[N]2(C1=NC(=CS1)C(F)F)C(=C(C(=C2C)C(OCC)=O)C)C" | 21 | "D51FBFFE3D28AF63" |
"E22CAF1EF3333EBA_0CEE1A0FC7CE442D_1031_UN" | "[N]2(C1=C(C(=CC=N1)Br)O)C(=C(C(=C2C)C(OCC)=O)C)C" | 21 | "D521EF421E8F6B0A" |
"BCA41CF4480D410A_092000A46E33C7E7_6016_UN" | "CCOC1=C(C=NC(=N1)Cl)C(=O)C2=CC3=C(C=C2)OCO3" | 21 | "D5240F2122C70F68" |
"D175D1033277E9EF_0CEAF8CC90B4893A_1031_UN" | "[N]1(CC(CO)C(F)(F)F)C(=C(C(=C1C)C(OCC)=O)C)C" | 21 | "D5250D8149F5A61D" |
"54484877048B6BF0_0CEA0639D6371021_1031_UN" | "CCOC1=NC(=N[NH]1)[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | 21 | "D525F3740F763F06" |
"C73DCF54C88C5739_4AA94DEFF3C96E18_1031_UN" | "CCC3(C[N]1C2=C(C(=C1C)C(OCC)=O)CCC2)COC3" | 21 | "D532F860D0F0B2A3" |
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