blc-org/A-secret-data-repo huggingface dataset:
Task: mol_edit
added_group: aldehyde
molecule: O=S(=O)(Cc1nc(-c2cccs2)no1)c1ccc2ccccc2n1
Task: mol_edit
added_group: aldehyde
molecule: COc1cccc(C(=O)N[C@@H](c2ccco2)c2c(O)ccc3ccccc23)c1
Task: mol_edit
added_group: amide
molecule: CC(C)(CNC(=O)N[C@H]1CCN(CC(F)(F)F)C1)NS(C)(=O)=O
Task: mol_edit
added_group: amide
molecule: COc1cc([N+](=O)[O-])ccc1NC(=O)C1CCN(C(=O)Nc2cccs2)CC1
Task: mol_edit
added_group: amine
molecule: O=C(c1cccc(-c2ccoc2)c1)N1CCCC[C@H]1C1OCCO1
Task: mol_edit
added_group: amine
molecule: C[C@H](CNC(=O)NCc1ccncc1)[NH+](C)C1CC1
Task: mol_edit
added_group: benzene_ring
molecule: COc1ccc(CNC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)cc1
Task: mol_edit
added_group: benzene_ring
molecule: CN(CC(=O)N1CCC2(CC1)OCCO2)c1ccc2ccccc2c1
Task: mol_edit
added_group: carboxyl
molecule: O=C(Cc1ccc(F)c(F)c1)N1CCS[C@@H](c2ccccc2)C1
Task: mol_edit
added_group: carboxyl
molecule: Cc1ccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1[N+](=O)[O-]
Task: mol_edit
added_group: halo
molecule: Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)nnn1-c1ccc(C(C)C)cc1
Task: mol_edit
added_group: halo
molecule: C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)NCCOc3ccccc3)c2)C1
Task: mol_edit
added_group: hydroxyl
molecule: O=C(Nn1ccc2c(nnc3c(-c4ccc(F)cc4)cnn32)c1=O)c1ccc(Cl)cc1
Task: mol_edit
added_group: hydroxyl
molecule: CN1C(=O)NC(=O)[C@@]12CCC[NH2+]C2
Task: mol_edit
added_group: nitrile
molecule: Cc1nn(C)c(Cl)c1S(=O)(=O)N1[C@H]2CC[C@@H]1c1cnc(N3CCOCC3)nc1C2
Task: mol_edit
added_group: nitrile
molecule: CCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cccc(N2CCOC2=O)c1
Task: mol_edit
added_group: nitro
molecule: Cc1ccc([N+](=O)[O-])c(N2CC[C@H](C(N)=O)C2)c1
Task: mol_edit
added_group: nitro
molecule: Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(S(N)(=O)=O)cc3)o2)cc1Cl
Task: mol_edit
added_group: thiol
molecule: Cc1cc(C)cc(C[S@@](=O)[C@@H](C)CC#N)c1
Task: mol_edit
added_group: thiol
molecule: Cc1ccccc1OCC(=O)NCCC(=O)[O-]