blc-org/A-secret-data-repo huggingface dataset:
Task: mol_edit
removed_group: aldehyde
added_group: carboxyl
molecule: O=Cc1cn2c(nc3ccccc32)s1
Task: mol_edit
removed_group: aldehyde
added_group: carboxyl
molecule: O=Cc1ccc(OCC(=O)N2N=C(c3ccccc3Cl)C[C@@H]2c2cccs2)cc1
Task: mol_edit
removed_group: aldehyde
added_group: halo
molecule: Cc1ccn2c(C=O)c(-c3ccc(Cl)cc3)nc2c1
Task: mol_edit
removed_group: aldehyde
added_group: halo
molecule: C=CCn1c(Oc2ccc(C=O)cc2OCC)nc2c1c(=O)n(C)c(=O)n2C
Task: mol_edit
removed_group: aldehyde
added_group: hydroxyl
molecule: Cc1cc(C=O)c(C)n1-c1ccc(OCc2ccccc2)cc1
Task: mol_edit
removed_group: aldehyde
added_group: hydroxyl
molecule: O=Cc1ccc(OCc2ccn(-c3ccccc3)n2)cc1
Task: mol_edit
removed_group: aldehyde
added_group: nitrile
molecule: O=Cc1ccc(OCCOc2ccccc2)cn1
Task: mol_edit
removed_group: aldehyde
added_group: nitrile
molecule: Cc1cc(C=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1
Task: mol_edit
removed_group: aldehyde
added_group: nitro
molecule: CC(=O)Nc1ccc(NC(=O)c2oc(COc3ccc(C=O)cc3)cc2C)cc1
Task: mol_edit
removed_group: aldehyde
added_group: nitro
molecule: COc1ccc(N2CCN(S(=O)(=O)c3ccccc3C=O)CC2)cc1
Task: mol_edit
removed_group: aldehyde
added_group: thiol
molecule: O=Cc1cc(Cl)c2ccccc2c1OCc1nnsc1Cl
Task: mol_edit
removed_group: carboxyl
added_group: nitrile
molecule: COC(=O)c1ccc(NC(=O)C2CCN(C(=O)O)CC2)cc1
Task: mol_edit
removed_group: halo
added_group: aldehyde
molecule: C#CCn1/c(=N/C(=O)c2ccc(Br)o2)sc2cc(S(N)(=O)=O)ccc21
Task: mol_edit
removed_group: halo
added_group: carboxyl
molecule: Cc1cc(C[NH2+]Cc2ccc3c(c2)CCC3)cc(C)c1F
Task: mol_edit
removed_group: halo
added_group: hydroxyl
molecule: OCc1cc(F)c(OC2CCCC2)c(F)c1
Task: mol_edit
removed_group: halo
added_group: hydroxyl
molecule: CCS(=O)(=O)CCN(C)C(=O)CCc1cccc(F)c1
Task: mol_edit
removed_group: halo
added_group: nitrile
molecule: COc1cc(F)ccc1S(=O)(=O)NCCC1=c2cccc(Cl)c2=[NH+][C@H]1C
Task: mol_edit
removed_group: halo
added_group: nitrile
molecule: O=C(COc1ccc2nc3n(c(=O)c2c1)CCCCC3)NCCc1ccc(F)cc1
Task: mol_edit
removed_group: halo
added_group: nitro
molecule: CC(C)n1cnnc1[S@@](=O)Cc1ccc(Cl)cc1Cl
Task: mol_edit
removed_group: halo
added_group: thiol
molecule: Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)[NH+](C)Cc1ccc(F)c(F)c1
Task: mol_edit
removed_group: hydroxyl
added_group: aldehyde
molecule: CC[C@@H](C)[C@@]1(O)CSCC(C)(C)C1
Task: mol_edit
removed_group: hydroxyl
added_group: aldehyde
molecule: CC[NH+]1CCc2c(sc3c2C(O)=N[C@H](c2cccc(Cl)c2)N3)C1
Task: mol_edit
removed_group: hydroxyl
added_group: carboxyl
molecule: CC(C)CNC(=O)[C@@H](C)Oc1ccc(F)cc1[C@@H](C)O
Task: mol_edit
removed_group: hydroxyl
added_group: carboxyl
molecule: Cc1cc(O)c(-c2cc(C(=O)Nc3cccnc3)n[nH]2)cc1C
Task: mol_edit
removed_group: hydroxyl
added_group: halo
molecule: CC[NH2+][C@]1(CO)CC[C@H](N2CC[C@H]([NH+](C)C)C2)C1
Task: mol_edit
removed_group: hydroxyl
added_group: nitrile
molecule: C[C@@](O)(Cc1cccc(O)c1)C1CC1
Task: mol_edit
removed_group: hydroxyl
added_group: nitro
molecule: O[C@H](CN1CCN(c2ccccc2F)CC1)Cn1nnnc1-c1ccccc1
Task: mol_edit
removed_group: hydroxyl
added_group: nitro
molecule: Cc1cccc(NC2CCN(C(=O)CC3(O)CCCC3)CC2)c1
Task: mol_edit
removed_group: hydroxyl
added_group: thiol
molecule: COCC(=O)N1CC[C@]2(O)CCN(C(=O)c3ccc(OC)o3)C[C@@H]2C1
Task: mol_edit
removed_group: nitrile
added_group: aldehyde
molecule: CCN(CCC#N)C(=O)c1occc1Br
Task: mol_edit
removed_group: nitrile
added_group: carboxyl
molecule: N#Cc1c(NC(=O)C2(c3ccccc3)CCCC2)sc2c1CCCC2
Task: mol_edit
removed_group: nitrile
added_group: halo
molecule: C[C@H](CC#N)N(C)C(=O)Nc1ccc(C(=O)NC2CCOCC2)cc1
Task: mol_edit
removed_group: nitrile
added_group: hydroxyl
molecule: Cc1c(Cl)cccc1N1C(N)=C(C#N)[C@@H](c2ccccc2)C2=C1CCCC2=O
Task: mol_edit
removed_group: nitrile
added_group: hydroxyl
molecule: CCOC(=O)c1ccc(CNC(=O)Nc2ccc(CC#N)cc2)o1
Task: mol_edit
removed_group: nitrile
added_group: nitro
molecule: Cc1nc(C)c(C(=O)N2CCc3c(sc(N)c3C#N)C2)o1
Task: mol_edit
removed_group: nitrile
added_group: nitro
molecule: CC(C)S(=O)(=O)c1ccccc1C(=O)NC[C@H](C)C#N
Task: mol_edit
removed_group: nitrile
added_group: thiol
molecule: CCOc1ccc([C@H]2C(C#N)=C(N)OC(C)=C2C(=O)OCc2ccccc2)cc1
Task: mol_edit
removed_group: nitrile
added_group: thiol
molecule: C[NH+]1CCC(Nc2ccc3cc(C#N)ccc3n2)CC1
Task: mol_edit
removed_group: nitro
added_group: aldehyde
molecule: C[NH2+][C@@H]1CCC[C@@H]1CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1
Task: mol_edit
removed_group: nitro
added_group: aldehyde
molecule: Cc1ccsc1[C@H]1C[C@H]1C(=O)NCCc1cccc([N+](=O)[O-])c1
Task: mol_edit
removed_group: nitro
added_group: carboxyl
molecule: CSCc1ccc(N[C@H]2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1
Task: mol_edit
removed_group: nitro
added_group: carboxyl
molecule: O=[N+]([O-])c1cccc(C=C(Cl)Cl)c1
Task: mol_edit
removed_group: nitro
added_group: halo
molecule: C[C@@H]1CCC[NH+](CCNC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)C1
Task: mol_edit
removed_group: nitro
added_group: hydroxyl
molecule: Cn1ccnc1[C@@H](NC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1
Task: mol_edit
removed_group: nitro
added_group: hydroxyl
molecule: CS(=O)(=O)N1CCC(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
Task: mol_edit
removed_group: nitro
added_group: nitrile
molecule: CN(/N=C/c1ccc([N+](=O)[O-])o1)c1ccccc1
Task: mol_edit
removed_group: nitro
added_group: nitrile
molecule: CCOc1cc(/C=N/NC(=O)OC)cc([N+](=O)[O-])c1[O-]
Task: mol_edit
removed_group: nitro
added_group: thiol
molecule: CS(=O)(=O)c1ccc(N[C@@H]2c3ccccc3C[C@H]2O)c([N+](=O)[O-])c1
Task: mol_edit
removed_group: nitro
added_group: thiol
molecule: C[C@H]1CN(c2cc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)ncn2)C[C@@H](C)O1
Task: mol_edit
removed_group: thiol
added_group: aldehyde
molecule: CCCc1cc(=O)[nH]c(SC[C@H](CS)C(C)(C)C)n1
Task: mol_edit
removed_group: thiol
added_group: aldehyde
molecule: Cc1cnc(=O)n(C[C@H](CS)C(C)(C)C)c1
Task: mol_edit
removed_group: thiol
added_group: carboxyl
molecule: CC[C@@H]1CCC[NH+](CC2(CS)CCC2)CC1
Task: mol_edit
removed_group: thiol
added_group: carboxyl
molecule: CCC(CC)(CS)C[NH+]1CCCCC1
Task: mol_edit
removed_group: thiol
added_group: halo
molecule: CC[NH+](Cc1ccccc1)C[C@@H](C)CS
Task: mol_edit
removed_group: thiol
added_group: halo
molecule: CCC[C@H](CS)CSCc1ccco1
Task: mol_edit
removed_group: thiol
added_group: hydroxyl
molecule: CC(C)c1ccc(OCc2nnc(S)n2C)cc1
Task: mol_edit
removed_group: thiol
added_group: hydroxyl
molecule: C[NH+]1CCc2c(sc3nc(S)n(C4CCCCC4)c(=O)c23)C1
Task: mol_edit
removed_group: thiol
added_group: nitrile
molecule: C=CC(=O)N(C(=O)C=C)[C@H](CS)C(=O)[O-]
Task: mol_edit
removed_group: thiol
added_group: nitrile
molecule: C[NH+](Cc1cccc(C#N)c1)CC1(CS)CCC1
Task: mol_edit
removed_group: thiol
added_group: nitro
molecule: SCC1(COC/C=C/c2ccccc2)CCC1