product_name stringlengths 43 43 | product_smiles stringlengths 23 76 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
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"42D902B5C57B5B7D_4AB8021E78B9E737_6003_UN" | "CN(C)C1=CC(=CC(=C1)OC2=CC=C(C=C2)C#N)N(C)C" | 21 | "86686E3E9BE8443B" |
"91CFF21FFE969172_7598F81639215A16_6003_UN" | "CN(C)C1=CC(=CC(=C1)OC2=CC=CC=C2[N+]#[C-])N(C)C" | 21 | "86686E3E9BE8443B" |
"449EC12EC5953F78_72CF0D64586C67B4_6003_UN" | "CN(C)C1=CC(=CC(=C1)OC2=CC=CC=C2C#N)N(C)C" | 21 | "86686E3E9BE8443B" |
"0B6751419A3D6B48_9A4FAF00C6924EC8_6003_UN" | "CN(C)C1=CC(=CC(=C1)OC2=CC=C(C=C2)[N+]#[C-])N(C)C" | 21 | "86686E3E9BE8443B" |
"B1A83CC346DAF0A7_14742AE279BF99B6_6003_UN" | "CN(C)C1=CC(=CC(=C1)OC2=CC=CC(=C2)[N+]#[C-])N(C)C" | 21 | "86686E3E9BE8443B" |
"A239DC46A786471E_E9F172415EB5C85C_1171_UN" | "COC1=C(SC(=N1)C3=NC(=C(C2=CC=C(C=C2)F)S3)C)C" | 21 | "86D14CF4AC85AF26" |
"1C1F7A86D7988B62_CFA414FF34547085_1171_UN" | "COC1=C(SC(=N1)C3=NC(=C(CC2=CC=CC=C2)S3)C)C" | 21 | "86D14CF4AC85AF26" |
"D4253F5F1F7496CD_E81B36738492E159_1171_UN" | "COC1=C(SC(=N1)C2=NC(=C(C)S2)CCCC(OC)=O)C" | 21 | "86D14CF4AC85AF26" |
"3D17519CDFE4CF3E_5BD1942DE174A82A_1171_UN" | "COC1=C(SC(=N1)C3=NC(=C(C2=CC=C(C=C2)C)S3)C)C" | 21 | "86D14CF4AC85AF26" |
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