product_name stringlengths 43 43 | product_smiles stringlengths 23 76 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
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"91226C3C1C4DAFEE_AB5EE0FF952CE000_6003_UN" | "C[C@H](OC1=CC=CC=C1[N+]#[C-])CC2=CC3=C(C=C2)OCO3" | 21 | "58AE76D737E5FE2D" |
"D81C6587216921FD_AC09158DF461DDA2_6003_UN" | "C[C@H](OC1=CC=CC=C1C#N)CC2=CC3=C(C=C2)OCO3" | 21 | "58AE76D737E5FE2D" |
"F9962B240027CCC6_4489B7E96A9FF4DE_6003_UN" | "C[C@H](OC1=CC=C(C=C1)[N+]#[C-])CC2=CC3=C(C=C2)OCO3" | 21 | "58AE76D737E5FE2D" |
"707068BFA9D5CEBF_CAB2320BD5B223A0_6003_UN" | "C[C@H](OC1=CC=CC(=C1)[N+]#[C-])CC2=CC3=C(C=C2)OCO3" | 21 | "58AE76D737E5FE2D" |
"54343972D66F7471_94609A52DB293026_6003_UN" | "O([C@@H]1CCCC2=C1C=C(C=C2F)F)C3=CC=C(C=C3)C#N" | 21 | "58B0F6723878932A" |
"D981904A7CBA2C42_AB40605A9AB18D07_6003_UN" | "O([C@@H]1CCCC2=C1C=C(C=C2F)F)C3=CC=CC=C3[N+]#[C-]" | 21 | "58B0F6723878932A" |
"47DF98A5A10B3D1A_AC179528FBFCB0A5_6003_UN" | "O([C@@H]1CCCC2=C1C=C(C=C2F)F)C3=CC=CC=C3C#N" | 21 | "58B0F6723878932A" |
"BE6359779A95616E_4497374C650299D9_6003_UN" | "O([C@@H]1CCCC2=C1C=C(C=C2F)F)C3=CC=C(C=C3)[N+]#[C-]" | 21 | "58B0F6723878932A" |
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