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 |
|---|---|---|---|---|---|---|
19ff0518-cb5b-48e8-bd46-3392a0981d4d | sub | Please substitute a halo in the molecule Cc1cc(Cl)nc(N(C)C2CC[NH2+]CC2)n1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | Cc1cc(Cl)nc(N(C)C2CC[NH2+]CC2)n1 | CC(=O)c1cc(C)nc(N(C)C2CC[NH2+]CC2)n1 | aldehyde | halo |
e8b25789-3ae6-49bf-83c9-12b856117202 | sub | Please substitute a hydroxyl in the molecule Cc1ccc(C(C)[NH2+]CC2CCCC(O)C2)cc1[N+](=O)[O-] with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | Cc1ccc(C(C)[NH2+]CC2CCCC(O)C2)cc1[N+](=O)[O-] | Cc1ccc(C(C)[NH2+]CC2CCCC(C(=O)O)C2)cc1[N+](=O)[O-] | carboxyl | hydroxyl |
b1979c47-c53d-4deb-8d94-6ab6e4eb6e72 | sub | Please substitute a halo in the molecule CCOc1c(Cl)cc2ccsc2c1[S-] with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | CCOc1c(Cl)cc2ccsc2c1[S-] | CC(=O)c1cc2ccsc2c([S-])c1OCC | aldehyde | halo |
ca53ddc7-14ec-4437-93d3-eee1caf14db2 | sub | Please substitute a halo in the molecule CN1CC[NH+](C2=C(c3ccc(Cl)cc3)C(=O)N(C3CCCCC3)C2=O)CC1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | CN1CC[NH+](C2=C(c3ccc(Cl)cc3)C(=O)N(C3CCCCC3)C2=O)CC1 | CN1CC[NH+](C2=C(c3ccc(C=O)cc3)C(=O)N(C3CCCCC3)C2=O)CC1 | aldehyde | halo |
f5a7926a-dcfc-4f23-b053-3d9a24856de9 | sub | Modify the molecule CC(OC(=O)c1ccccc1Nc1ccccc1)C(=O)Nc1cc(Cl)cc(Cl)c1 by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(OC(=O)c1ccccc1Nc1ccccc1)C(=O)Nc1cc(Cl)cc(Cl)c1 | O=CC(OC(=O)c1ccccc1Nc2ccccc2)C(=O)Nc3cccccc3 | aldehyde | halo |
9f2be5c4-0446-4a22-bc93-2db8d471ee53 | sub | Please substitute a halo in the molecule N#CCOc1c(I)cc(C=C(C#N)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1I with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | N#CCOc1c(I)cc(C=C(C#N)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1I | N#CCOc1c(I)cc(C=C(C#N)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1C(=O)O | carboxyl | halo |
3a020685-831a-4d2f-b426-0a7afa1f88d9 | sub | Modify the molecule CC(=O)c1ccc(-c2cc(Cl)cnc2-c2ccc(C)nc2)cc1 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(=O)c1ccc(-c2cc(Cl)cnc2-c2ccc(C)nc2)cc1 | CC(=O)c1ccc(-c2cc(O)cnc2-c2ccc(C)nc2)cc1 | hydroxyl | halo |
3710ccf4-f143-4091-9902-81bc60e47539 | sub | Please substitute a hydroxyl in the molecule CC1CC(C)C(C[NH+](CC2CC2)C(C)C)C(O)C1 with a halo.
Please wrap the final SMILES in <smiles>...</smiles>. | CC1CC(C)C(C[NH+](CC2CC2)C(C)C)C(O)C1 | CC1CC(C)C(C[NH+](CC2CC2)C(C)C)C(Br)C1 | halo | hydroxyl |
e5ac0573-22b5-45f3-987c-bfd205acf976 | sub | Modify the molecule NC(=[NH+]O)C(CNCC(F)(F)F)c1ccccc1 by substituting a hydroxyl with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | NC(=[NH+]O)C(CNCC(F)(F)F)c1ccccc1 | CC(=O)[NH+]=C(N)C(CNCC(F)(F)F)c1ccccc1 | aldehyde | hydroxyl |
9b633b71-b1ec-43fd-9431-0caa69f14cea | sub | Please substitute a hydroxyl in the molecule C=CCc1cc(CNc2ccc(CC)cc2)cc(OC)c1O with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | C=CCc1cc(CNc2ccc(CC)cc2)cc(OC)c1O | CC(=O)c1c(CC=C)cc(CNc2ccc(CC)cc2)cc1OC | aldehyde | hydroxyl |
5e20fbea-16b9-4367-a898-1f69808224b2 | sub | Modify the molecule CCOC(=O)C1CCCN(C(=O)C(C#N)=C2C=CC(=O)C=C2)C1 by substituting a nitrile with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>. | CCOC(=O)C1CCCN(C(=O)C(C#N)=C2C=CC(=O)C=C2)C1 | CCOC(=O)C1CCCN(C(=O)C(S)=C2C=CC(=O)C=C2)C1 | thiol | nitrile |
7dcf413d-fa19-4fd1-93f4-d59be248159f | sub | Please substitute a halo in the molecule CCOc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(C)C with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>. | CCOc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(C)C | CCOc1ccc(S(=O)(=O)Nc2ccc(C#N)cc2)cc1C(C)C | nitrile | halo |
14c328d5-7c68-4cc7-92ab-7e20065a7433 | sub | Please substitute a halo in the molecule Cc1ccn2c(NC(=O)Nc3ccc(Cl)cc3)c(-c3cccc(F)c3)nc2c1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>. | Cc1ccn2c(NC(=O)Nc3ccc(Cl)cc3)c(-c3cccc(F)c3)nc2c1 | Cc1ccn2c(NC(=O)Nc3ccc(NO)cc3)c(-c3cccc(F)c3)nc2c1 | nitro | halo |
1c8ac71e-38ad-490c-bdbf-2514bfcec7d3 | sub | Please substitute a hydroxyl in the molecule CC[NH2+]C(C)c1ccnc(N(CC)CCO)c1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>. | CC[NH2+]C(C)c1ccnc(N(CC)CCO)c1 | CC[NH2+]C(C)c1ccnc(N(CC)CCS)c1 | thiol | hydroxyl |
72666393-6c8d-450b-8f29-c9a0cbcebb94 | sub | Please substitute a halo in the molecule FC(F)(F)c1cc(CCl)cc(-c2ccccc2C(F)(F)F)c1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | FC(F)(F)c1cc(CCl)cc(-c2ccccc2C(F)(F)F)c1 | FC(F)(F)c1cc(C=O)cc(-c2ccccc2C(F)(F)F)c1 | aldehyde | halo |
8c877060-51ff-4adf-9b99-e81d461ad1d5 | sub | Please substitute a halo in the molecule Oc1cccc(Cl)c1C[NH+]1CC(N2CC[NH2+]CC2)C1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>. | Oc1cccc(Cl)c1C[NH+]1CC(N2CC[NH2+]CC2)C1 | N#Cc1cccc(O)c1C[NH+]1CC(N2CC[NH2+]CC2)C1 | nitrile | halo |
d53278d0-916e-4775-aa32-6d2d2eb20fe7 | sub | Modify the molecule Cc1oc(C=Cc2ccc(Cl)cc2)nc1CCl by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>. | Cc1oc(C=Cc2ccc(Cl)cc2)nc1CCl | Cc1oc(C=Cc2ccc([N+](=O)[O-])cc2)nc1CCl | nitro | halo |
6e4327a1-9584-4600-8a0b-4ad10bc5ebe4 | sub | Please substitute a halo in the molecule CCOC(=O)c1cc(Br)c2sc(N)cc2c1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>. | CCOC(=O)c1cc(Br)c2sc(N)cc2c1 | CCOC(=O)c1cc(C#N)c2sc(N)cc2c1 | nitrile | halo |
70f00e7b-7594-48d9-a433-cd0c26f3bdad | sub | Please substitute a halo in the molecule Cc1c(NC(=O)C[NH+]2CCC(C(=O)NC(C(=O)Nc3ccc(Cl)cc3C(=O)N3CCCC3)C(C)C)CC2)cccc1C(=O)Nc1cc(F)ccc1F with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | Cc1c(NC(=O)C[NH+]2CCC(C(=O)NC(C(=O)Nc3ccc(Cl)cc3C(=O)N3CCCC3)C(C)C)CC2)cccc1C(=O)Nc1cc(F)ccc1F | Cc1c(NC(=O)C[NH+]2CCC(C(=O)NC(C(=O)Nc3ccc(C(=O)[OH])cc3C(=O)N3CCCC3)C(C)C)CC2)cccc1C(=O)Nc1cc(F)ccc1F | carboxyl | halo |
55e336c0-eb82-48f8-be71-5e49403f636e | sub | Please substitute a halo in the molecule Cc1cc(Br)cc(C)c1NS(=O)(=O)c1cc(Br)sc1C with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>. | Cc1cc(Br)cc(C)c1NS(=O)(=O)c1cc(Br)sc1C | Cc1cc(S)cc(C)c1NS(=O)(=O)c1cc(Br)sc1C | thiol | halo |
711125e0-6cac-4899-8947-3e9fb9ff33f7 | sub | Modify the molecule CC(C)c1ccc(NC(=O)CSc2nnc(C(NC(=O)c3ccccc3Cl)C(C)C)n2C)cc1 by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(C)c1ccc(NC(=O)CSc2nnc(C(NC(=O)c3ccccc3Cl)C(C)C)n2C)cc1 | CC(C)c1ccc(NC(=O)CSc2nnc(C(NC(=O)c3ccccc3C#N)C(C)C)n2C)cc1 | nitrile | halo |
0f591bd3-4c4b-4f1b-8811-610126759f23 | sub | Please substitute a halo in the molecule CCOC(=O)CCC[NH+](C)CCCn1nc(I)c2c(N)ncnc21 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | CCOC(=O)CCC[NH+](C)CCCn1nc(I)c2c(N)ncnc21 | CCOC(=O)CCC[NH+](C)CCCn1nc(C=O)c2c(N)ncnc21 | aldehyde | halo |
f57075eb-f9f0-4248-8c72-b6e99f4e8c0f | sub | Please substitute a halo in the molecule C=c1c2c(C)ccc(Cl)c2c(=C)n1CC1=[NH+]CCC=N1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>. | C=c1c2c(C)ccc(Cl)c2c(=C)n1CC1=[NH+]CCC=N1 | C=c1c2c(C)ccc(S)c2c(=C)n1CC1=[NH+]CCC=N1 | thiol | halo |
6f10d401-4b46-45ec-b618-030f95db6c7a | sub | Please substitute a halo in the molecule Fc1ccc(NC(=S)N2CC[NH+](Cc3c(Cl)cccc3Cl)CC2)c(F)c1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>. | Fc1ccc(NC(=S)N2CC[NH+](Cc3c(Cl)cccc3Cl)CC2)c(F)c1 | O=[N+]([O-])c1ccc(NC(=S)N2CC[NH+](Cc3c(Cl)cccc3Cl)CC2)c(F)c1 | nitro | halo |
bb8a1578-7055-4fc7-a715-ebbb1336b482 | sub | Modify the molecule CCC(C)NC(=O)c1cccc(NC(=O)C(C)[NH+]2CCC(C(=O)NC(C(=O)Nc3ccc(F)cc3C)C(C)C)CC2)c1C by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | CCC(C)NC(=O)c1cccc(NC(=O)C(C)[NH+]2CCC(C(=O)NC(C(=O)Nc3ccc(F)cc3C)C(C)C)CC2)c1C | CCC(C)NC(=O)c1cccc(NC(=O)C(C)[NH+]2CCC(C(=O)NC(C(=O)Nc3ccc(C(=O)[OH])cc3C)C(C)C)CC2)c1C | carboxyl | halo |
fc527202-8e84-4aab-83c3-97211061ccf3 | sub | Please substitute a halo in the molecule Cc1cc(C)n(CCNC(=O)c2cc3ccc(Cl)cc3n2C)n1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>. | Cc1cc(C)n(CCNC(=O)c2cc3ccc(Cl)cc3n2C)n1 | Cc1cc(C)n(CCNC(=O)c2cc3ccc([N+](=O)[O-])cc3n2C)n1 | nitro | halo |
e05d7ba9-661f-4ed4-9591-39496c3a9d0f | sub | Modify the molecule CSc1ccc(Cl)c(C(=O)NC(C[NH3+])C(C)(C)C)c1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>. | CSc1ccc(Cl)c(C(=O)NC(C[NH3+])C(C)(C)C)c1 | CSc1ccc([N+](=O)[O-])c(C(=O)NC(C[NH3+])C(C)(C)C)c1 | nitro | halo |
7fa27854-c9b5-41b5-b05f-d9ac2d142935 | sub | Please substitute a nitrile in the molecule C#CCOc1c(CC=C)cc(C=C(C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1OCC with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | C#CCOc1c(CC=C)cc(C=C(C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1OCC | C#CCOc1c(CC=C)cc(C=C(C(=O)O)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1OCC | carboxyl | nitrile |
a9344c76-0867-4b2d-9637-fb9581342f8b | sub | Modify the molecule CC=C(OCC)c1noc(C)c1C(=O)c1cccc(Br)c1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>. | CC=C(OCC)c1noc(C)c1C(=O)c1cccc(Br)c1 | CC=C(OCC)c1noc(C)c1C(=O)c1cccc(NO)c1 | nitro | halo |
b027e7f4-6c6f-4f26-8387-f911e209db9b | sub | Please substitute a halo in the molecule BCC1CCC(OC(=O)c2ccc(-c3ccc(-c4ccc(C5CO5)c(F)c4F)cc3)c(F)c2F)OC1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>. | BCC1CCC(OC(=O)c2ccc(-c3ccc(-c4ccc(C5CO5)c(F)c4F)cc3)c(F)c2F)OC1 | BCC1CCC(OC(=O)c2ccc(-c3ccc(-c4ccc(C5CO5)c(C#N)c4F)cc3)c(F)c2F)OC1 | nitrile | halo |
a92a91c6-873e-43fb-9f5f-f3fb78385618 | sub | Modify the molecule O=C(NC(=O)c1ccccc1)Nc1ccc(Br)cc1 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | O=C(NC(=O)c1ccccc1)Nc1ccc(Br)cc1 | O=C(NC(=O)c1ccccc1)Nc1ccc(O)cc1 | hydroxyl | halo |
1b931152-579c-4848-b916-76fbdcc6be69 | sub | Modify the molecule CCc1cc(SC)cc2scc(F)c12 by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | CCc1cc(SC)cc2scc(F)c12 | C(=O)Hc1cc(SC)cc2sccc12 | aldehyde | halo |
3fd91bb6-a431-4387-a71e-47f7cc792517 | sub | Modify the molecule OCc1ccccc1-c1coc(CSc2ncnc3sccc23)c1 by substituting a hydroxyl with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | OCc1ccccc1-c1coc(CSc2ncnc3sccc23)c1 | O=Cc1ccccc1-c1coc(CSc2ncnc3sccc23)c1 | aldehyde | hydroxyl |
3c42857f-8365-428c-9418-0ad47b4dfcb1 | sub | Please substitute a halo in the molecule CC(C)COc1ccc(C2C(c3cccs3)=C(O)C(=O)N2c2ccc(F)c(F)c2F)cc1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(C)COc1ccc(C2C(c3cccs3)=C(O)C(=O)N2c2ccc(F)c(F)c2F)cc1 | CC(C)COc1ccc(C2C(c3cccs3)=C(O)C(=O)N2c2ccc(C#N)c(F)c2F)cc1 | nitrile | halo |
3baf0461-ff56-4ecb-a507-87ce77bbc14d | sub | Modify the molecule C[N+](C)(Cc1ccc(NC(=O)C2=Cc3c(Cl)cc(Cl)cc3OC2)cc1)C1CCOCC1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | C[N+](C)(Cc1ccc(NC(=O)C2=Cc3c(Cl)cc(Cl)cc3OC2)cc1)C1CCOCC1 | C[N+](C)(Cc1ccc(NC(=O)C2=Cc3c(cc(Cl)cc3C(=O)O)OC2)cc1)C1CCOCC1 | carboxyl | halo |
57e4c552-dbb4-4258-8e32-41273abd5297 | sub | Modify the molecule Cc1ccc(F)c(CC(=O)N2CCOC(c3ccccc3)C2)c1F by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | Cc1ccc(F)c(CC(=O)N2CCOC(c3ccccc3)C2)c1F | Cc1ccc(CHO)c(CC(=O)N2CCOC(c3ccccc3)C2)cc1 | aldehyde | halo |
31dbef1f-008f-47d9-bde0-5a47f1cec78b | sub | Please substitute a hydroxyl in the molecule CCCCC(O)C(O)C=CC(=O)[O-] with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | CCCCC(O)C(O)C=CC(=O)[O-] | CCCCC(C(=O)O)C(O)C=CC(=O)[O-] | carboxyl | hydroxyl |
4abb4946-6bc0-4fd3-b597-315d4f7a4cf1 | sub | Please substitute a hydroxyl in the molecule CC1(C)CN(C(=O)c2ccc3c(c2)CCC3)CC1O with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | CC1(C)CN(C(=O)c2ccc3c(c2)CCC3)CC1O | CC1(C)CN(C(=O)c2ccc3c(c2)CCC3)CC1C(=O)O | carboxyl | hydroxyl |
de1956ce-a12c-4bde-82dc-010e95d7b243 | sub | Modify the molecule Fc1cc(Cl)ccc1NC(c1ccc(Cl)cc1)C1CC1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | Fc1cc(Cl)ccc1NC(c1ccc(Cl)cc1)C1CC1 | O=C(O)c1cc(Cl)ccc1NC(c1ccc(Cl)cc1)C1CC1 | carboxyl | halo |
60e0d428-61cc-45aa-a510-18fe2f2de64a | sub | Please substitute a halo in the molecule C[NH+]=C(NCc1cccc(C(F)(F)F)c1)NCc1nccn1Cc1ccccc1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | C[NH+]=C(NCc1cccc(C(F)(F)F)c1)NCc1nccn1Cc1ccccc1 | C[NH+]=C(NCc1cccc(C=O)c1)NCc1nccn1Cc1ccccc1 | aldehyde | halo |
1d123371-0d30-4e0c-b0f3-ffacce3400dc | sub | Modify the molecule CC1=Cc2c(cc3c(c2Br)OCO3)C1CCC1=CC=CC1 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | CC1=Cc2c(cc3c(c2Br)OCO3)C1CCC1=CC=CC1 | CC1=Cc2c(cc3c(c2O)OCO3)C1CCC1=CC=CC1 | hydroxyl | halo |
94c2292a-a3f0-4c52-abee-c47c022880bc | sub | Please substitute a nitrile in the molecule CC1CN(c2ccc3c(c2)OCO3)CCN1C(=O)C1CCCCC1C(=O)NC1(C#N)CC1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | CC1CN(c2ccc3c(c2)OCO3)CCN1C(=O)C1CCCCC1C(=O)NC1(C#N)CC1 | CC(=O)C1(NC(=O)C2CCCCC2C(=O)N2CCN(c3ccc4c(c3)OCO4)CC2C)CC1 | aldehyde | nitrile |
5cf50e30-cc32-486a-873c-729c3b86f779 | sub | Modify the molecule CCC1Nc2cc(-c3nnc(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c4ccccc34)ccc21 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | CCC1Nc2cc(-c3nnc(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c4ccccc34)ccc21 | CCC1Nc2cc(-c3nnc(Nc4cc(C(F)(F)F)cc(C(F)(F)C(=O)O)c4)c4ccccc34)ccc21 | carboxyl | halo |
278757ea-be5c-44b4-8ab4-df2fa51fee53 | sub | Please substitute a halo in the molecule CC(=O)NC(CC(=O)N1CC[NH2+]C(C)C1C)c1ccc(Cl)cc1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(=O)NC(CC(=O)N1CC[NH2+]C(C)C1C)c1ccc(Cl)cc1 | CC(=O)NC(CC(=O)N1CC[NH2+]C(C)C1C)c1ccc(S)cc1 | thiol | halo |
8ad9895e-fda2-4dc3-beb8-02657ccd1ff5 | sub | Please substitute a halo in the molecule CN(C)C(=O)c1cccc(Nc2c(NC(c3cccc(C(F)(F)F)c3)C(C)(C)C)c(=O)c2=O)c1O with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | CN(C)C(=O)c1cccc(Nc2c(NC(c3cccc(C(F)(F)F)c3)C(C)(C)C)c(=O)c2=O)c1O | CN(C)C(=O)c1cccc(Nc2c(NC(c3c(C=O)cccc(C)c3)C(C)(C)C)c(=O)c2=O)c1O | aldehyde | halo |
82cc779d-8b2d-40cd-977a-bfffe9c31d77 | sub | Please substitute a nitrile in the molecule C=C(C=CC(=CC)c1cccc(NS(=O)(=O)c2ccccc2C#N)c1)C1CC1[NH2+]C1CCC([NH3+])CC1 with a halo.
Please wrap the final SMILES in <smiles>...</smiles>. | C=C(C=CC(=CC)c1cccc(NS(=O)(=O)c2ccccc2C#N)c1)C1CC1[NH2+]C1CCC([NH3+])CC1 | C=C(C=CC(=CC)c1cccc(NS(=O)(=O)c2ccccc2F)c1)C1CC1[NH2+]C1CCC([NH3+])CC1 | halo | nitrile |
e4aba6d1-e77d-4976-a5d6-770d63a725cb | sub | Please substitute a hydroxyl in the molecule CCCc1cccc(C(C)(O)Cc2ccc(OC)cc2)c1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | CCCc1cccc(C(C)(O)Cc2ccc(OC)cc2)c1 | CCCc1cccc(C(C)(Cc2ccc(OC)cc2)C(=O)O)c1 | carboxyl | hydroxyl |
53617576-2f0c-47b4-ae58-0e56120ee7ff | sub | Please substitute a hydroxyl in the molecule COc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)C2c2ccc(O)c(Cl)c2)c1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>. | COc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)C2c2ccc(O)c(Cl)c2)c1 | COc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)C2c2ccc(NO)c(Cl)c2)c1 | nitro | hydroxyl |
af481487-3fc1-4a06-a850-58c5de736aa2 | sub | Please substitute a halo in the molecule Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)NCc1ccc(OC(F)F)cc1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>. | Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)NCc1ccc(OC(F)F)cc1 | Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)NCc1ccc(OC(F)S)cc1 | thiol | halo |
6589f92a-099c-4ec5-a6d5-02f3d3303b4a | sub | Please substitute a halo in the molecule Cn1c(Cl)c[nH+]c1C1CCC(CI)O1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>. | Cn1c(Cl)c[nH+]c1C1CCC(CI)O1 | Cn1c(C#N)c[nH+]c1C1CCC(CI)O1 | nitrile | halo |
d734816c-2676-425c-8de9-ccc29aade25c | sub | Please substitute a nitro in the molecule CS(=O)(=O)CCn1c(CO)cc2cc([N+](=O)[O-])ccc21 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>. | CS(=O)(=O)CCn1c(CO)cc2cc([N+](=O)[O-])ccc21 | CS(=O)(=O)CCn1c(CO)cc2cc([SH]=O)ccc21 | thiol | nitro |
c7c9adbe-b664-4bab-a129-e56595b5f25c | sub | Please substitute a hydroxyl in the molecule C#CCC[NH+](C)C1CC(C)OC(OC2C(C)C(=O)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=NOC3CC[NH2+]C3)CCC2(C)OC)C1O with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | C#CCC[NH+](C)C1CC(C)OC(OC2C(C)C(=O)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=NOC3CC[NH2+]C3)CCC2(C)OC)C1O | C#CCC(=O)[NH+](C)C1CC(C)OC(OC2C(C)C(=O)C(C)C(=O)OC(CC)C(C)C(C)C(=NOC3CC[NH2+]C3)CCC2(C)OC)C1O | aldehyde | hydroxyl |
39e3dbbc-8bea-4dc2-8250-cd363420680a | sub | Please substitute a halo in the molecule COc1ccc(C(CC(=O)Cl)c2cccc(F)c2)cc1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | COc1ccc(C(CC(=O)Cl)c2cccc(F)c2)cc1 | COc1ccc(C(CC(=O)C(=O)O)c2cccc(F)c2)cc1 | carboxyl | halo |
e9f6c00a-456f-495a-82be-5f8f4310d78d | sub | Modify the molecule CCCCOC(=O)CC1(C(=O)[O-])CC(c2ccc(O)cc2)=NO1 by substituting a hydroxyl with a halo.
Please wrap the final SMILES in <smiles>...</smiles>. | CCCCOC(=O)CC1(C(=O)[O-])CC(c2ccc(O)cc2)=NO1 | CCCCOC(=O)CC1(C(=O)[O-])CC(c2ccc(Cl)cc2)=NO1 | halo | hydroxyl |
ead203a3-e08a-4fae-ae70-d3afaa431ad2 | sub | Please substitute a halo in the molecule CC(=CC(C)c1cc(NC(=O)c2ccc(OC(C)(F)F)cn2)ccc1F)OC(N)=[NH2+] with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(=CC(C)c1cc(NC(=O)c2ccc(OC(C)(F)F)cn2)ccc1F)OC(N)=[NH2+] | CC(=CC(C)c1cc(NC(=O)c2ccc(OC(C)(O)F)cn2)ccc1F)OC(N)=[NH2+] | hydroxyl | halo |
19952cc5-b421-44c3-bbe7-2ad8aeb5b664 | sub | Modify the molecule CCc1cnc(C(O)C2CCC2)s1 by substituting a hydroxyl with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | CCc1cnc(C(O)C2CCC2)s1 | CCc1cnc(C(C(=O)O)C2CCC2)s1 | carboxyl | hydroxyl |
c7a19751-0bd5-4c54-9732-e44444b8b058 | sub | Please substitute a halo in the molecule CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cnc(Cl)nc1-c1ccccc1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cnc(Cl)nc1-c1ccccc1 | CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cnc(C(=O)O)nc1-c1ccccc1 | carboxyl | halo |
f96eca22-61fc-47e1-9b22-2f9f43768cc9 | sub | Please substitute a halo in the molecule CCC(c1cccs1)n1c(CCl)nc2cccnc21 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>. | CCC(c1cccs1)n1c(CCl)nc2cccnc21 | CCC(c1cccs1)n1c(CS)nc2cccnc21 | thiol | halo |
1047e88c-2b60-4d7b-9afb-05713d82d7cf | sub | Modify the molecule CCCC(F)(F)c1cccc(C2CCC(=O)CC2)c1 by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | CCCC(F)(F)c1cccc(C2CCC(=O)CC2)c1 | O=CCCCc1cccc(C2CCC(=O)CC2)c1 | aldehyde | halo |
add5090a-85ea-4812-829f-27af56a734e3 | sub | Modify the molecule CC(C)c1c(Cl)ccc(C(=O)[O-])c1S(=O)(=O)N=C=O by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(C)c1c(Cl)ccc(C(=O)[O-])c1S(=O)(=O)N=C=O | CC(C)c1c(O)ccc(C(=O)[O-])c1S(=O)(=O)N=C=O | hydroxyl | halo |
4bd14360-b633-432c-a1d7-8e1681ea4fe9 | sub | Modify the molecule CCOC(Cc1ccc(OCCN(CCCOCc2cc(Cl)cc(Cl)c2)C(=O)Nc2cc(C)ccc2OC)cc1)C(=O)[O-] by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | CCOC(Cc1ccc(OCCN(CCCOCc2cc(Cl)cc(Cl)c2)C(=O)Nc2cc(C)ccc2OC)cc1)C(=O)[O-] | CCOC(Cc1ccc(OCCN(CCCOCc2cc(O)cc(Cl)c2)C(=O)Nc2cc(C)ccc2OC)cc1)C(=O)[O-] | hydroxyl | halo |
6e9bcfb6-a9a7-4eac-9ab6-58b60c6f564b | sub | Modify the molecule Cc1ccc(C2CCC(OC(=O)C(C)(F)F)CC2)cc1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | Cc1ccc(C2CCC(OC(=O)C(C)(F)F)CC2)cc1 | Cc1ccc(C2CCC(OC(=O)C(C)(F)C(=O)[OH])CC2)cc1 | carboxyl | halo |
26cc0a1f-f2ac-46a3-a2cd-ddd4bc6f25f0 | sub | Modify the molecule CCC1(C(=O)[O-])CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | CCC1(C(=O)[O-])CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC1 | CCC1(C(=O)[O-])CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4C(=O)O)n3)ncc2F)CC1 | carboxyl | halo |
fbe887ff-2909-43bc-8770-86b4eccdf0df | sub | Modify the molecule C[NH+]=C(NCc1cccc(OC)c1)NCc1c(F)cccc1OC(F)F by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | C[NH+]=C(NCc1cccc(OC)c1)NCc1c(F)cccc1OC(F)F | C[NH+]=C(NCc1cccc(OC)c1)NCc1c(O)cccc1OC(F)F | hydroxyl | halo |
d4574fb4-9425-477d-9f46-f4c67cb55079 | sub | Please substitute a halo in the molecule Cc1nnc(SCc2ccccc2F)n1N=Cc1ccc(Cl)cc1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>. | Cc1nnc(SCc2ccccc2F)n1N=Cc1ccc(Cl)cc1 | Cc1nnc(SCc2ccccc2NO)n1N=Cc1ccc(Cl)cc1 | nitro | halo |
d6a64547-de19-4e51-9766-c9384f899925 | sub | Please substitute a halo in the molecule CC(C)(C)Oc1nc[nH]c(=O)c1Cl with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(C)(C)Oc1nc[nH]c(=O)c1Cl | CC(C)(C)Oc1nc[nH]c(=O)c1O | hydroxyl | halo |
4cce6313-7a7b-42bd-b273-37e43558f265 | sub | Please substitute a hydroxyl in the molecule C=CC(=O)NCC(OC(CNC(=O)C=C)c1cc(C)cc(C(C)(C)C)c1O)c1cc(C)cc(C(C)(C)C)c1O with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | C=CC(=O)NCC(OC(CNC(=O)C=C)c1cc(C)cc(C(C)(C)C)c1O)c1cc(C)cc(C(C)(C)C)c1O | C=CC(=O)NCC(OC(CNC(=O)C=C)c1cc(C=O)cc(C(C)(C)C)c1)c1cc(C)cc(C(C)(C)C)c1 | aldehyde | hydroxyl |
a7ecb34c-9f56-4ef9-8bdb-5d5fed4010d6 | sub | Please substitute a halo in the molecule CNC(=O)C1C[NH2+]CCN1Cc1cc(F)ccc1F with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>. | CNC(=O)C1C[NH2+]CCN1Cc1cc(F)ccc1F | CNC(=O)C1C[NH2+]CCN1Cc1cc(C#N)ccc1F | nitrile | halo |
dff0c0c1-5e49-4a26-ab47-779570528aeb | sub | Please substitute a halo in the molecule O=c1cccnn1CCNc1ccccc1Br with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | O=c1cccnn1CCNc1ccccc1Br | O=C1C=CC=NN1CCNc1ccc(C=O)cc1 | aldehyde | halo |
d6588982-8c08-4756-b312-0f87664534d9 | sub | Please substitute a halo in the molecule CC1CN(c2ncc(CC(O)CO)cc2Cl)CCN1C(=O)Nc1nc2ccc(Cl)cc2s1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>. | CC1CN(c2ncc(CC(O)CO)cc2Cl)CCN1C(=O)Nc1nc2ccc(Cl)cc2s1 | CC1CN(c2ncc(CC(O)CO)cc2C#N)CCN1C(=O)Nc1nc2ccc(Cl)cc2s1 | nitrile | halo |
63fed2b4-927e-4ab0-9d32-9ebc0e2702e9 | sub | Please substitute a hydroxyl in the molecule Nc1cc(F)c(Cl)cc1NC1(CO)CCCCC1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>. | Nc1cc(F)c(Cl)cc1NC1(CO)CCCCC1 | Nc1cc(F)c(Cl)cc1NC1(CNO)CCCCC1 | nitro | hydroxyl |
f1db40aa-9506-4d49-97cb-03c6447ec054 | sub | Please substitute a halo in the molecule COC(=O)c1c2cc(Cl)c(=O)cc-2[nH]c(-c2cccc(C(F)(F)F)c2)c1C with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | COC(=O)c1c2cc(Cl)c(=O)cc-2[nH]c(-c2cccc(C(F)(F)F)c2)c1C | COC(=O)c1c2ccc(=O)cc-2[nH]c(-c2cccc(C(F)(F)F)c2)c1C=O | aldehyde | halo |
5bb427ca-50aa-48e4-b7ed-1fc84ded0408 | sub | Please substitute a hydroxyl in the molecule CCCCCCC#CC(C)(CO)OC with a halo.
Please wrap the final SMILES in <smiles>...</smiles>. | CCCCCCC#CC(C)(CO)OC | CCCCCCC#CC(C)(CBr)OC | halo | hydroxyl |
2c5891f8-5823-44de-8edf-0e44781912f1 | sub | Please substitute a halo in the molecule O=C(COC(=O)c1ccc(Br)cc1)Nc1ccccc1C(=O)NC1CC1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>. | O=C(COC(=O)c1ccc(Br)cc1)Nc1ccccc1C(=O)NC1CC1 | O=C(COC(=O)c1ccc(S)cc1)Nc1ccccc1C(=O)NC1CC1 | thiol | halo |
7d759913-5709-4223-bad3-5aa707b1307a | sub | Please substitute a halo in the molecule CCCCN(C(=O)c1ccccc1Cl)c1nnc(-c2cc(C)c(C[NH+]3CCC(C(=O)[O-])(C(=O)[O-])CC3)c(C)c2)s1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | CCCCN(C(=O)c1ccccc1Cl)c1nnc(-c2cc(C)c(C[NH+]3CCC(C(=O)[O-])(C(=O)[O-])CC3)c(C)c2)s1 | CCCCN(C(=O)c1ccccc1C(=O)O)c1nnc(-c2cc(C)c(C[NH+]3CCC(C(=O)[O-])(C(=O)[O-])CC3)c(C)c2)s1 | carboxyl | halo |
151d410d-3cbc-497d-b2ca-8c9158bb5bac | sub | Please substitute a halo in the molecule CC(C)NS(=O)(=O)CCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)[NH2+]CC2 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(C)NS(=O)(=O)CCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)[NH2+]CC2 | CC(C)NS(=O)(=O)CCCOc1ccc2c(c1)C(C1(c3ccc(S)cc3)CCC1)[NH2+]CC2 | thiol | halo |
d843510a-441b-4087-a42d-6b2c25c524c4 | sub | Please substitute a halo in the molecule CC(=O)Nc1cccc(Nc2nccc(Nc3cccc(Cl)c3C)n2)c1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(=O)Nc1cccc(Nc2nccc(Nc3cccc(Cl)c3C)n2)c1 | CC(=O)Nc1cccc(Nc2nccc(Nc3cccc(C#N)c3C)n2)c1 | nitrile | halo |
fe2e0e23-19b3-434c-9eb6-e4063cf6d9b6 | sub | Please substitute a thiol in the molecule CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CS)C(=O)NC(CCC(N)=O)C(=O)[O-] with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CS)C(=O)NC(CCC(N)=O)C(=O)[O-] | CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])C(=O)H)C(=O)NC(CCC(N)=O)C(=O)[O-] | aldehyde | thiol |
7177e451-4d27-4ead-aa18-612207bdafd4 | sub | Modify the molecule CN(C)C(=O)c1ccc(C[NH+](C)CC(C)(CO)CO)cc1 by substituting a hydroxyl with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | CN(C)C(=O)c1ccc(C[NH+](C)CC(C)(CO)CO)cc1 | CN(C)C(=O)c1ccc(C[NH+](C)CC(C)(CO)CC(=O)O)cc1 | carboxyl | hydroxyl |
65468923-ef1a-4c1c-b3ad-9a3096c34c8b | sub | Please substitute a halo in the molecule CCNC(=O)Cn1c(=S)[nH]c2ccc(Cl)cc21 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>. | CCNC(=O)Cn1c(=S)[nH]c2ccc(Cl)cc21 | CCNC(=O)Cn1c(=S)[nH]c2ccc(S)cc21 | thiol | halo |
994b6c5a-5a2f-4c96-86ba-ac78fa858b76 | sub | Please substitute a halo in the molecule CC(CCn1nnnc1-c1ccc(Cl)cc1Br)C(=O)[O-] with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(CCn1nnnc1-c1ccc(Cl)cc1Br)C(=O)[O-] | CC(CCn1nnnc1-c1ccc(C=O)cc1Br)C(=O)[O-] | aldehyde | halo |
3bcd5bdf-50f2-4ea1-a9fc-15c9e4639150 | sub | Please substitute a hydroxyl in the molecule COc1ccc(C(OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2NS(=O)(=O)NCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>. | COc1ccc(C(OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2NS(=O)(=O)NCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1 | COc1ccc(C(OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2NS(=O)(=O)NCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2NO)(c2ccccc2)c2ccc(OC)cc2)cc1 | nitro | hydroxyl |
b151f08c-2672-4a26-8eed-afffa0b2bda6 | sub | Please substitute a hydroxyl in the molecule CC(=O)OCC1OC(Oc2n[nH]c(C(C)C)c2Cc2ccc(CCNC(=O)NC(C(N)=O)C(C)O)cc2C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(=O)OCC1OC(Oc2n[nH]c(C(C)C)c2Cc2ccc(CCNC(=O)NC(C(N)=O)C(C)O)cc2C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CC(=O)OCC1OC(Oc2n[nH]c(C(C)C)c2Cc2ccc(CCNC(=O)NC(C(N)=O)C(C)C#N)cc2C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | nitrile | hydroxyl |
a88c95c2-56a6-4d86-8362-6b22ef9344c5 | sub | Modify the molecule Fc1ccc(-c2ccc(C[NH2+]Cc3cccs3)o2)cc1Cl by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | Fc1ccc(-c2ccc(C[NH2+]Cc3cccs3)o2)cc1Cl | O=Cc1ccc(-c2ccc(C[NH2+]Cc3cccs3)o2)cc1Cl | aldehyde | halo |
91ff0d17-c7a2-4d30-a5bd-5c0587404ae0 | sub | Modify the molecule OC(c1ccccn1)C1(c2ccc(OC(F)(F)F)cc2)CC[NH2+]CC1 by substituting a hydroxyl with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | OC(c1ccccn1)C1(c2ccc(OC(F)(F)F)cc2)CC[NH2+]CC1 | O=C([OH])C(c1ccccn1)C1(c2ccc(OC(F)(F)F)cc2)CC[NH2+]CC1 | carboxyl | hydroxyl |
09627d09-0eae-400f-9984-2e31719401a6 | sub | Please substitute a halo in the molecule Fc1ccc2c(c1)C(Br)CCO2 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | Fc1ccc2c(c1)C(Br)CCO2 | O=C([OH])c1ccc2c(c1)C(Br)CCO2 | carboxyl | halo |
3014e3cf-a8f7-498d-b5d7-246e7f55f8ce | sub | Modify the molecule CCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1cc(C)ccc1C by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | CCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1cc(C)ccc1C | CCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C(=O)O)c1cc(C)ccc1C | carboxyl | halo |
e8613386-e627-4364-97b9-d94507415312 | sub | Please substitute a halo in the molecule Cc1cc2c(cc1F)nc(CCCl)n2CCNC(N)=O with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | Cc1cc2c(cc1F)nc(CCCl)n2CCNC(N)=O | Cc1cc2c(cc1C(=O)[OH])nc(CCCl)n2CCNC(N)=O | carboxyl | halo |
e7965dff-ad58-4903-a0a5-bdd03750504c | sub | Modify the molecule O=C(NCCCC[NH+]1CCCCC1)Nc1ccc(-c2ccccc2F)c(F)c1 by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>. | O=C(NCCCC[NH+]1CCCCC1)Nc1ccc(-c2ccccc2F)c(F)c1 | N#Cc1ccccc1-c1ccc(NC(=O)NCCCC[NH+]2CCCCC2)cc1F | nitrile | halo |
1116fe76-7898-45c2-8049-25eb05c3e635 | sub | Please substitute a hydroxyl in the molecule CSc1ccccc1C(=O)N1CC2CCC(O)C2C1 with a halo.
Please wrap the final SMILES in <smiles>...</smiles>. | CSc1ccccc1C(=O)N1CC2CCC(O)C2C1 | CSc1ccccc1C(=O)N1CC2CCC(I)C2C1 | halo | hydroxyl |
16fa0be9-561d-471d-8351-73ee262a1d1a | sub | Modify the molecule CCC(=O)Nc1ccc(N2CCCC(C=O)(CC[NH2+]C34CC5CC(C3)C(O)C(C5)C4)C2)c(F)c1 by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>. | CCC(=O)Nc1ccc(N2CCCC(C=O)(CC[NH2+]C34CC5CC(C3)C(O)C(C5)C4)C2)c(F)c1 | CCC(=O)Nc1ccc(N2CCCC(C=O)(CC[NH2+]C34CC5CC(C3)C(O)C(C5)C4)C2)c(S)c1 | thiol | halo |
09a73aa5-4aa8-492d-8c14-91d07f6945e9 | sub | Please substitute a hydroxyl in the molecule CCOc1c(OC)cccc1C1=C(O)C(=O)N(c2ccccc2F)C1c1c(C)[nH]c2ccccc12 with a halo.
Please wrap the final SMILES in <smiles>...</smiles>. | CCOc1c(OC)cccc1C1=C(O)C(=O)N(c2ccccc2F)C1c1c(C)[nH]c2ccccc12 | CCOc1c(OC)cccc1C1=C(Br)C(=O)N(c2ccccc2F)C1c1c(C)[nH]c2ccccc12 | halo | hydroxyl |
bb75ba5f-8c43-4a6c-baaa-3d0e8608a11c | sub | Please substitute a halo in the molecule CC(C)(C)N1Cc2sc(-c3ccc(S(C)(=O)=O)cc3)c(Br)c2S1(=O)=O with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(C)(C)N1Cc2sc(-c3ccc(S(C)(=O)=O)cc3)c(Br)c2S1(=O)=O | CC(C)(C)N1Cc2sc(-c3ccc(S(C)(=O)=O)cc3)c(S)c2S1(=O)=O | thiol | halo |
f102214e-9302-4a19-9d3d-4de8e878436c | sub | Please substitute a halo in the molecule CCC1(CC)CC(=O)N(c2cc(Br)ccc2C)C1=O with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>. | CCC1(CC)CC(=O)N(c2cc(Br)ccc2C)C1=O | CCC1(CC)CC(=O)N(c2cc(S)ccc2C)C1=O | thiol | halo |
8417117b-8bc9-4678-a2ce-c4057508b67b | sub | Please substitute a halo in the molecule Cc1cc(C)cc(CSc2nnc(C)n2N=Cc2cccc(Cl)c2Cl)c1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>. | Cc1cc(C)cc(CSc2nnc(C)n2N=Cc2cccc(Cl)c2Cl)c1 | Cc1cc(C)cc(CSc2nnc(C)n2N=Cc2cccc(S)c2Cl)c1 | thiol | halo |
33613e67-f2c9-49b1-adf1-67512e88d19b | sub | Please substitute a halo in the molecule COCCc1nc2c(C)c(Cl)c(C)cc2o1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>. | COCCc1nc2c(C)c(Cl)c(C)cc2o1 | COCCc1nc2c(C)c(C#N)c(C)cc2o1 | nitrile | halo |
e52e5e08-babf-47c8-b31b-b44bcb954acd | sub | Please substitute a halo in the molecule CNC(=O)c1cccc(NC(=O)C2CCCN2C(=O)C2CC[NH+](CC(=O)Nc3cc(C(=O)Nc4cc(F)ccc4C)ccc3C)CC2)c1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | CNC(=O)c1cccc(NC(=O)C2CCCN2C(=O)C2CC[NH+](CC(=O)Nc3cc(C(=O)Nc4cc(F)ccc4C)ccc3C)CC2)c1 | CNC(=O)c1cccc(NC(=O)C2CCCN2C(=O)C2CC[NH+](CC(=O)Nc3cc(C(=O)Nc4cc(C(=O)O)ccc4C)ccc3C)CC2)c1 | carboxyl | halo |
c37d7bc6-9eb6-4faa-9ebb-c39f63bc01ca | sub | Modify the molecule O=C(CCCOc1ccc(Cl)cc1)N1CCN(c2ccc(Br)cn2)CC1 by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>. | O=C(CCCOc1ccc(Cl)cc1)N1CCN(c2ccc(Br)cn2)CC1 | N#Cc1ccc(OCCCC(=O)N2CCN(c3ccc(Br)cn3)CC2)cc1 | nitrile | halo |
ffadf577-366e-4b59-8a75-2be3f66b6665 | sub | Please substitute a halo in the molecule Cc1cc(C)n(C(CNC(=O)COc2ccccc2F)c2ccco2)n1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | Cc1cc(C)n(C(CNC(=O)COc2ccccc2F)c2ccco2)n1 | Cc1cc(C)n(C(CNC(=O)COc2ccc(C=O)cc2)c2ccco2)n1 | aldehyde | halo |
67f42e20-e41c-40f3-a0cb-c75fb6a715d5 | sub | Modify the molecule COCC[NH+]1CC2(CCN(c3ccc(N4CCc5cc(OCC6CCCO6)ccc5C4=O)cc3F)C2)C1 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | COCC[NH+]1CC2(CCN(c3ccc(N4CCc5cc(OCC6CCCO6)ccc5C4=O)cc3F)C2)C1 | COCC[NH+]1CC2(CCN(c3ccc(N4CCc5cc(OCC6CCCO6)ccc5C4=O)cc3O)C2)C1 | hydroxyl | halo |
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