id stringlengths 36 36 | task stringclasses 3
values | question stringlengths 104 613 | src_smiles stringlengths 8 519 | ref_smiles stringlengths 8 515 | add_group stringclasses 9
values | remove_group stringclasses 10
values |
|---|---|---|---|---|---|---|
c19de274-0c0e-46b7-af8a-43ae06674f36 | sub | Please substitute a halo in the molecule CC(C)C(NC(=O)NCc1ccc(Br)cc1)C(=O)[O-] with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(C)C(NC(=O)NCc1ccc(Br)cc1)C(=O)[O-] | CC(C)C(NC(=O)NCc1ccc(C(=O)[OH])cc1)C(=O)[O-] | carboxyl | halo |
fddb12ee-c7d4-4d3c-bb71-e615d79660cd | sub | Please substitute a halo in the molecule O=C(C=Cc1cccc(Br)c1)Nc1ccc(C(C(=O)[O-])c2ccc3ocnc3c2)cc1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | O=C(C=Cc1cccc(Br)c1)Nc1ccc(C(C(=O)[O-])c2ccc3ocnc3c2)cc1 | O=C(C=Cc1cccc(O)c1)Nc1ccc(C(C(=O)[O-])c2ccc3ocnc3c2)cc1 | hydroxyl | halo |
b97f4246-2419-45bf-ad22-5f080c1d896e | sub | Please substitute a halo in the molecule COc1cc(Cl)ccc1C(=O)Nc1ccc(C(=O)Cl)cn1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | COc1cc(Cl)ccc1C(=O)Nc1ccc(C(=O)Cl)cn1 | COc1cc(C=O)ccc1C(=O)Nc1ccc(C(=O)Cl)cn1 | aldehyde | halo |
5a4c58ca-b2d3-43ad-94e3-cd539f5303d1 | sub | Please substitute a hydroxyl in the molecule CC1C(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)c2cc3oc(=O)[nH]c3cc21 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>. | CC1C(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)c2cc3oc(=O)[nH]c3cc21 | CC1C(=Cc2cc(C(C)(C)C)c(C#N)c(C(C)(C)C)c2)C(=O)c2cc3oc(=O)[nH]c3cc21 | nitrile | hydroxyl |
c08b5a0c-7d5f-48f9-bf0d-1f7589a1b7e0 | sub | Please substitute a halo in the molecule N#Cc1cccc(CC(NC(=O)c2cccc(F)c2)C(=O)[O-])c1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | N#Cc1cccc(CC(NC(=O)c2cccc(F)c2)C(=O)[O-])c1 | N#Cc1cccc(CC(NC(=O)c2cccc(C(=O)[OH])c2)C(=O)[O-])c1 | carboxyl | halo |
6ce43bf2-9b34-4f5e-893c-7f876984d264 | delete | Modify the molecule CC(=O)N(C(C)C)C(C)c1cc(Cl)c(C)cc1C1CCN(C(=O)C2C[NH+](C(C)(C)C)CC2c2ccc(F)cc2F)CC1 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(=O)N(C(C)C)C(C)c1cc(Cl)c(C)cc1C1CCN(C(=O)C2C[NH+](C(C)(C)C)CC2c2ccc(F)cc2F)CC1 | CC(=O)N(C(C)C)C(C)c1cc(Cl)c(C)cc1C1CCN(C(=O)C2C[NH+](C(C)(C)C)CC2c2ccccc2F)CC1 | null | halo |
7eb6f092-0bf6-4fe1-b0a8-700c6c1edfc8 | delete | Modify the molecule O=C(COc1ccc(C2CCCCC2)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>. | O=C(COc1ccc(C2CCCCC2)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 | O=C(COC1CCCCC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 | null | benzene |
8252acdd-2f05-4792-8a79-15bfbdc369e5 | add | Modify the molecule COC(=O)NCC1(CC(=O)[O-])CCC1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>. | COC(=O)NCC1(CC(=O)[O-])CCC1 | COC(=O)NCC1(CC(=O)[O-])CCC1c1ccccc1 | benzene | null |
bb31a01d-9e3b-419a-9194-6d0e5145a1ad | delete | Modify the molecule [NH3+]CCN1CCC(C(=O)NCCC2CCCC2)CC1 by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>. | [NH3+]CCN1CCC(C(=O)NCCC2CCCC2)CC1 | [NH3+]CCN1CCC(CC2CCCC2)CC1 | null | amide |
fb212b5c-7d36-4ac6-a168-b10b744d29f1 | delete | Modify the molecule O=C(CCCOc1ccc2c(c1)CCC(=O)N2)NCC1(c2ccc(Cl)cc2)CCOCC1 by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>. | O=C(CCCOc1ccc2c(c1)CCC(=O)N2)NCC1(c2ccc(Cl)cc2)CCOCC1 | O=C1CCc2cc(OCCCC3(c4ccc(Cl)cc4)CCOCC3)ccc2N1 | null | amide |
c4e14328-6239-4802-8186-e80e39bfc5a8 | delete | Modify the molecule CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(I)c(O)c(OCC)c3)c(=O)n2C1c1ccccc1OC(C)C by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>. | CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(I)c(O)c(OCC)c3)c(=O)n2C1c1ccccc1OC(C)C | CCOC(=O)C1=C(C)N=c2sc(=C(OI)OCC)c(=O)n2C1c1ccccc1OC(C)C | null | benzene |
80ffc8dc-397f-41e4-bd7d-d890c6291982 | delete | Modify the molecule O=C([O-])N1CCC2(C=C(c3ccccc3)NO2)CC1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>. | O=C([O-])N1CCC2(C=C(c3ccccc3)NO2)CC1 | O=C([O-])N1CCC2(C=CNO2)CC1 | null | benzene |
f1ff332f-e1d4-43d3-abc9-c7fb4ee5e113 | add | Modify the molecule CCOC(=O)c1ccccc1NC(=O)COc1cccc2cccnc12 by adding a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | CCOC(=O)c1ccccc1NC(=O)COc1cccc2cccnc12 | CCOC(=O)c1ccc(CC=O)cc1NC(=O)COc1cccc2cccnc12 | aldehyde | null |
2fb0a7b3-af7c-46bf-9160-afb1d89589df | delete | Please remove a benzene ring from the molecule O=C(NC(=Cc1ccc2c(c1)OCO2)C(=O)N1CC2CC(C1)c1cccc(=O)n1C2)c1ccccc1.
Please wrap the final SMILES in <smiles>...</smiles>. | O=C(NC(=Cc1ccc2c(c1)OCO2)C(=O)N1CC2CC(C1)c1cccc(=O)n1C2)c1ccccc1. | O=CNC(=Cc1ccc2c(c1)OCO2)C(=O)N1CC2CC(C1)c1cccc(=O)n1C2 | null | benzene |
b62c5806-5fad-44d1-aed9-b8acf6c8bdb2 | delete | Please remove a hydroxyl from the molecule CCOc1cc(C2C(c3cccc4ccccc34)=C(O)C(=O)N2c2ccc(CC)cc2)ccc1O.
Please wrap the final SMILES in <smiles>...</smiles>. | CCOc1cc(C2C(c3cccc4ccccc34)=C(O)C(=O)N2c2ccc(CC)cc2)ccc1O. | CCOc1cccc(C2C(c3cccc4ccccc34)=C(O)C(=O)N2c2ccc(CC)cc2)c1 | null | hydroxyl |
804809e7-70aa-4613-8db4-b8021977ac47 | delete | Please remove a amide from the molecule O=C1CCCN(C(=O)CCCc2ccc[nH]2)C1.
Please wrap the final SMILES in <smiles>...</smiles>. | O=C1CCCN(C(=O)CCCc2ccc[nH]2)C1. | O=C1CCCC(Cc2ccc[nH]2)C1 | null | amide |
2c17c745-d78f-4f8e-a6e3-b55c39499a10 | sub | Please substitute a halo in the molecule CCCN(CCO)C(=O)c1cc(O)ccc1Cl with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | CCCN(CCO)C(=O)c1cc(O)ccc1Cl | CCCN(CCO)C(=O)c1cc(O)ccc1C(=O)O | carboxyl | halo |
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