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 |
|---|---|---|---|---|---|---|
1eff4c90-ac94-4b09-9f38-3269abd5fb67 | sub | Modify the molecule O=C(Nc1cc(-c2ccc(Br)o2)no1)c1ccoc1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>. | O=C(Nc1cc(-c2ccc(Br)o2)no1)c1ccoc1 | ONc1ccc(-c2cc(NC(=O)c3ccoc3)on2)o1 | nitro | halo |
7c70b8a7-764b-4305-9248-bb81474d7c5b | sub | Please substitute a halo in the molecule CCOc1cc(OC2CC(C(=O)NC3(C(=O)[N-]S(=O)(=O)OC4(C)CC4)CC3CC)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C2)c2cccc(Cl)c2n1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>. | CCOc1cc(OC2CC(C(=O)NC3(C(=O)[N-]S(=O)(=O)OC4(C)CC4)CC3CC)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C2)c2cccc(Cl)c2n1 | CCOc1cc(OC2CC(C(=O)NC3(C(=O)[N-]S(=O)(=O)OC4(C)CC4)CC3CC)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C2)c2cccc(NO)c2n1 | nitro | halo |
7dec5ba8-3164-4fe1-aad1-1c252d6b60c0 | sub | Please substitute a hydroxyl in the molecule Cc1ccc(OCc2nc(C)c(C)s2)c(CO)n1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>. | Cc1ccc(OCc2nc(C)c(C)s2)c(CO)n1 | Cc1ccc(OCc2nc(C)c(C)s2)c(CNO)n1 | nitro | hydroxyl |
4ee5444d-15c8-4d65-8a4d-a435a3580498 | sub | Please substitute a halo in the molecule N#Cc1ccccc1OCC(=O)NCC(O)c1c(F)cccc1F with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | N#Cc1ccccc1OCC(=O)NCC(O)c1c(F)cccc1F | N#Cc1ccccc1OCC(=O)NCC(O)c1c(F)cccc1C(=O)[OH] | carboxyl | halo |
f9bc605a-11f0-4eed-9c41-1b48ba3c370b | sub | Modify the molecule COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCC2(CCOC2)C1 by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCC2(CCOC2)C1 | CC(=O)c1ccc(Nc2ncnc3cc(OC)c(OCCC[NH+]4CCC5(CCOC5)C4)cc23)cc1Cl | aldehyde | halo |
a558c7cb-629b-4e75-b7f4-c522cc7e6cca | sub | Please substitute a hydroxyl in the molecule C=CCC(C(=O)[O-])C1CCC(O)C1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>. | C=CCC(C(=O)[O-])C1CCC(O)C1 | C=CCC(C(=O)[O-])C1CCC(S)C1 | thiol | hydroxyl |
cec6452f-f438-4f61-9be2-b49c325a3253 | sub | Modify the molecule O=S(=O)(NCCCOCCO)c1cccc(Cl)c1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>. | O=S(=O)(NCCCOCCO)c1cccc(Cl)c1 | O=S(=O)(NCCCOCCO)c1cccc([N+](=O)[O-])c1 | nitro | halo |
d33a95cc-e7fb-4995-9e54-21fdda269b3b | sub | Please substitute a halo in the molecule CC(C)n1ncc(Br)c1C(NN)c1cc(Cl)cc(Cl)c1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(C)n1ncc(Br)c1C(NN)c1cc(Cl)cc(Cl)c1 | CC(C)n1ncc(O)c1C(NN)c1cc(Cl)cc(Cl)c1 | hydroxyl | halo |
b15ce586-b6a9-4b73-8988-b5628fd6b4ca | sub | Modify the molecule Cc1noc(C)c1CSCC(=O)OCC(=O)Nc1cccc(Cl)c1C by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>. | Cc1noc(C)c1CSCC(=O)OCC(=O)Nc1cccc(Cl)c1C | Cc1noc(C)c1CSCC(=O)OCC(=O)Nc1cccc(C#N)c1C | nitrile | halo |
afb010da-4d1f-456f-966b-9af277f09b2a | sub | Please substitute a hydroxyl in the molecule CN(C)c1ccccc1N(C(=O)OC(C)(C)C)c1cc2c(cc1O)C13CCCCC1C(C2)N(C(=O)OCc1ccccc1)CC3 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>. | CN(C)c1ccccc1N(C(=O)OC(C)(C)C)c1cc2c(cc1O)C13CCCCC1C(C2)N(C(=O)OCc1ccccc1)CC3 | CN(C)c1ccccc1N(C(=O)OC(C)(C)C)c1cc2c(cc1[N+](=O)[O-])C13CCCCC1C(C2)N(C(=O)OCc1ccccc1)CC3 | nitro | hydroxyl |
76012e65-6287-43f5-aab7-139b5f999ba0 | sub | Please substitute a halo in the molecule CCCCC(=O)OCC(=O)Nc1ccc(I)cc1C with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>. | CCCCC(=O)OCC(=O)Nc1ccc(I)cc1C | CCCCC(=O)OCC(=O)Nc1ccc(NO)cc1C | nitro | halo |
1432fc96-8dbb-4710-bdaa-793f0a4f1f66 | sub | Please substitute a halo in the molecule COc1cc(-c2nc(=O)n(-c3c(Cl)cccc3Cl)[nH]2)ccc1I with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | COc1cc(-c2nc(=O)n(-c3c(Cl)cccc3Cl)[nH]2)ccc1I | COc1cc(-c2nc(=O)n(-c3c(Cl)cccc3CHO)[nH]2)ccc1I | aldehyde | halo |
52cee343-7cda-45f8-96ff-689f1449eceb | sub | Please substitute a hydroxyl in the molecule Cc1cc(C)cc(C(O)c2cccc3ncccc23)c1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | Cc1cc(C)cc(C(O)c2cccc3ncccc23)c1 | Cc1cc(C)cc(C(C(=O)O)c2cccc3ncccc23)c1 | carboxyl | hydroxyl |
dd35d2d9-9460-4a2a-97f4-d4de3a0bd088 | sub | Please substitute a hydroxyl in the molecule CC(CC(=O)NCC(O)c1ccncc1)Cc1ccc(Cl)cc1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(CC(=O)NCC(O)c1ccncc1)Cc1ccc(Cl)cc1 | CC(=O)C(CNC(=O)CC(C)Cc1ccc(Cl)cc1)c1ccncc1 | aldehyde | hydroxyl |
5ea1a4ee-961f-4e31-b17f-afed3f9f0a6f | sub | Please substitute a halo in the molecule Nc1sc(Cl)cc1-c1ncn[nH]1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | Nc1sc(Cl)cc1-c1ncn[nH]1 | CC(=O)c1cc(-c2ncn[nH]2)c(N)s1 | aldehyde | halo |
8f24f622-636e-4b55-baa3-9924ae5f7f6d | sub | Modify the molecule O=C(CCc1nnc(CCc2ccccc2)o1)N1CCC(c2cccc(Cl)c2)C1 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | O=C(CCc1nnc(CCc2ccccc2)o1)N1CCC(c2cccc(Cl)c2)C1 | O=C(CCc1nnc(CCc2ccccc2)o1)N1CCC(c2cccc(O)c2)C1 | hydroxyl | halo |
db438ab4-fb3c-46ee-9e8d-10668102ef24 | sub | Please substitute a hydroxyl in the molecule O=C1COc2c(C(=O)C(O)O)ccc(OCc3ccccc3)c2N1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | O=C1COc2c(C(=O)C(O)O)ccc(OCc3ccccc3)c2N1 | O=C1COc2c(C(=O)C(O)C(=O)[OH])ccc(OCc3ccccc3)c2N1 | carboxyl | hydroxyl |
38bfcc8f-cb5a-4011-a035-79e880c80e5a | sub | Please substitute a hydroxyl in the molecule Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)NO)c1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>. | Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)NO)c1 | Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)NS)c1 | thiol | hydroxyl |
9223c2f7-e38c-4ec7-9d60-6319e579280d | sub | Modify the molecule Cc1cc(C[NH3+])ccc1N(CCO)CC(F)(F)F by substituting a hydroxyl with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>. | Cc1cc(C[NH3+])ccc1N(CCO)CC(F)(F)F | Cc1cc(C[NH3+])ccc1N(CCC#N)CC(F)(F)F | nitrile | hydroxyl |
6b8ece6a-0d4f-4bb9-8078-ab71f64b0ed2 | sub | Please substitute a halo in the molecule O=C(Nc1ccccc1O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | O=C(Nc1ccccc1O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1 | O=C(Nc1ccccc1O)C1CCCN1C(=O)c1cc(O)cc(Cl)c1 | hydroxyl | halo |
cd8558a0-bc0e-4ab5-8e1d-15e3a229a596 | sub | Please substitute a halo in the molecule CSCCCC[NH2+]Cc1ccc(I)cc1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | CSCCCC[NH2+]Cc1ccc(I)cc1 | CSCCCC[NH2+]Cc1ccc(C=O)cc1 | aldehyde | halo |
c1d3b478-d222-472f-822d-321dbdf56591 | sub | Please substitute a halo in the molecule CCCS(=O)(=O)c1ccc(NCC(C)CCCl)cc1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>. | CCCS(=O)(=O)c1ccc(NCC(C)CCCl)cc1 | CCCS(=O)(=O)c1ccc(NCC(C)CCC#N)cc1 | nitrile | halo |
3d63bfe9-2c94-426b-ada3-d051bfdc5c88 | sub | Modify the molecule ClC(c1ccccc1)c1nnc(-c2cnns2)o1 by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | ClC(c1ccccc1)c1nnc(-c2cnns2)o1 | CC(=O)C(c1ccccc1)c1nnc(-c2cnns2)o1 | aldehyde | halo |
31c3df50-145a-4a3c-a653-d7175909df96 | sub | Modify the molecule COC(=O)N1CCN(c2cnc3ccc(-c4cc(C)c(O)c(C)c4)cc3n2)CC1 by substituting a hydroxyl with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>. | COC(=O)N1CCN(c2cnc3ccc(-c4cc(C)c(O)c(C)c4)cc3n2)CC1 | COC(=O)N1CCN(c2cnc3ccc(-c4cc(C)c(S)c(C)c4)cc3n2)CC1 | thiol | hydroxyl |
b41d8223-1a19-45f4-a122-bd1d91a67769 | sub | Please substitute a halo in the molecule CCc1cccc(C)c1NC(=O)c1ccc(Br)o1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>. | CCc1cccc(C)c1NC(=O)c1ccc(Br)o1 | CCc1cccc(C)c1NC(=O)c1ccc(NO)o1 | nitro | halo |
0909572c-f266-4be2-b13c-054a29d77906 | sub | Please substitute a halo in the molecule N#Cc1nc(CC(c2ccc(Oc3nc4cc(C(F)(F)F)ccc4s3)cc2)C(F)(F)F)[nH]c1C#N with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | N#Cc1nc(CC(c2ccc(Oc3nc4cc(C(F)(F)F)ccc4s3)cc2)C(F)(F)F)[nH]c1C#N | N#Cc1nc(CC(c2ccc(Oc3nc4cc(C(F)(F)C(=O)O)ccc4s3)cc2)C(F)(F)F)[nH]c1C#N | carboxyl | halo |
396d0ba4-c09a-40e6-a9b2-21801faf9e21 | sub | Modify the molecule Cc1nc(C(=O)N2CC[NH+](C)C(c3nc(C4CC4)no3)C2)ccc1C#N by substituting a nitrile with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | Cc1nc(C(=O)N2CC[NH+](C)C(c3nc(C4CC4)no3)C2)ccc1C#N | Cc1nc(C(=O)N2CC[NH+](C)C(c3nc(C4CC4)no3)C2)ccc1O | hydroxyl | nitrile |
ede2f275-3c76-4f81-afea-aa5e38205512 | sub | Please substitute a halo in the molecule Cc1cccc(Cc2ccccc2)c1NC(=O)CCCCl with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>. | Cc1cccc(Cc2ccccc2)c1NC(=O)CCCCl | Cc1cccc(Cc2ccccc2)c1NC(=O)CCCC#N | nitrile | halo |
4290e6e0-9e90-43fd-90c0-1ca8a4454816 | sub | Please substitute a halo in the molecule NC(=O)C12CC3CC(C1)C(NC(=O)C1CN(S(=O)(=O)c4ccc(Br)cc4F)CCO1)C(C3)C2 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>. | NC(=O)C12CC3CC(C1)C(NC(=O)C1CN(S(=O)(=O)c4ccc(Br)cc4F)CCO1)C(C3)C2 | N#Cc1ccc(S(=O)(=O)N2CCOC(C(=O)NC3C4CC5CC3CC(C(N)=O)(C5)C4)C2)c(F)c1 | nitrile | halo |
88b5a70b-67b3-475c-b500-9685131eedb6 | sub | Please substitute a halo in the molecule CCCNc1ccc(C(=O)Nc2ccc(Br)c(C)c2)cn1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>. | CCCNc1ccc(C(=O)Nc2ccc(Br)c(C)c2)cn1 | CCCNc1ccc(C(=O)Nc2ccc(NO)c(C)c2)cn1 | nitro | halo |
6b3e2c6a-5430-4f64-8fa1-be1746218748 | sub | Please substitute a halo in the molecule COc1ccccc1C([O-])=C1C(=O)C(=O)N(c2ccc(F)cc2F)C1c1cccc(OC(C)C)c1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | COc1ccccc1C([O-])=C1C(=O)C(=O)N(c2ccc(F)cc2F)C1c1cccc(OC(C)C)c1 | COc1ccc(CHO)cc1C([O-])=C1C(=O)C(=O)N(c2ccccc2)C1c1cccc(OC(C)C)c1 | aldehyde | halo |
8372b5c5-fc8e-4676-8a91-9bf3c07d62e9 | sub | Modify the molecule O=c1[nH]cc(Cl)nc1Sc1ccccc1 by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>. | O=c1[nH]cc(Cl)nc1Sc1ccccc1 | O=c1[nH]cc(S)nc1Sc1ccccc1 | thiol | halo |
3b85bc49-7ccf-4a4e-acb1-c89fe2626ba7 | sub | Please substitute a halo in the molecule Cc1ccc(F)cc1Oc1ccc(CC[NH3+])cc1Br with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | Cc1ccc(F)cc1Oc1ccc(CC[NH3+])cc1Br | Cc1ccc(O)cc1Oc1ccc(CC[NH3+])cc1Br | hydroxyl | halo |
908d264c-61e6-4867-9456-0ea6c6a362ce | sub | Modify the molecule OCC#Cc1cccc(CSc2ncco2)c1 by substituting a hydroxyl with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>. | OCC#Cc1cccc(CSc2ncco2)c1 | N#CCC#Cc1cccc(CSc2ncco2)c1 | nitrile | hydroxyl |
080e0356-369c-41fa-a4e4-67dd02bcf359 | sub | Please substitute a nitro in the molecule COc1cccc(OC)c1C(=O)Nc1nc(-c2cc([N+](=O)[O-])cs2)cs1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>. | COc1cccc(OC)c1C(=O)Nc1nc(-c2cc([N+](=O)[O-])cs2)cs1 | COc1cccc(OC)c1C(=O)Nc1nc(-c2cc(SH)cs2)cs1 | thiol | nitro |
0dddf7e5-ace0-4dea-9197-90f2a5f81696 | sub | Please substitute a nitrile in the molecule CCc1c(C)sc(NC(=O)C(F)(F)C(F)F)c1C#N with a halo.
Please wrap the final SMILES in <smiles>...</smiles>. | CCc1c(C)sc(NC(=O)C(F)(F)C(F)F)c1C#N | CCc1c(C)sc(NC(=O)C(F)(F)C(F)F)c1Cl | halo | nitrile |
1b2758ec-7bd9-46bf-b83c-de2a2a45bc0d | sub | Please substitute a halo in the molecule Cc1nnc(-c2ccc(-c3ccc(CC(=O)[O-])cc3)cc2)n1NC(=O)OC(C)c1ccccc1Cl with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | Cc1nnc(-c2ccc(-c3ccc(CC(=O)[O-])cc3)cc2)n1NC(=O)OC(C)c1ccccc1Cl | Cc1nnc(-c2ccc(-c3ccc(CC(=O)[O-])cc3)cc2)n1NC(=O)OC(C)c1ccccc1O | hydroxyl | halo |
01820b19-13ad-44fa-82ba-575ee1c7e872 | sub | Please substitute a halo in the molecule Nc1onc(-c2ccc(Cl)o2)c1-c1cccc(Cl)c1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>. | Nc1onc(-c2ccc(Cl)o2)c1-c1cccc(Cl)c1 | Nc1onc(-c2ccc(S)o2)c1-c1cccc(Cl)c1 | thiol | halo |
1d663ecd-785c-4d76-8be4-75928711453e | sub | Please substitute a nitrile in the molecule Cc1cc(OC2OC(CO)C(O)C(O)C2O)ccc1C(=O)c1ccc(C#N)cc1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | Cc1cc(OC2OC(CO)C(O)C(O)C2O)ccc1C(=O)c1ccc(C#N)cc1 | Cc1cc(OC2OC(CO)C(O)C(O)C2O)ccc1C(=O)c1ccc(O)cc1 | hydroxyl | nitrile |
59c6198c-ceaf-452d-aa18-1af23aa5f470 | sub | Please substitute a halo in the molecule COc1c(C#N)cc(F)c(S(C)(=O)=O)c1OC with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>. | COc1c(C#N)cc(F)c(S(C)(=O)=O)c1OC | COc1c(C#N)cc([N+](=O)[O-])c(S(C)(=O)=O)c1OC | nitro | halo |
1f68b91a-73ba-45ad-a672-7d3498400ba6 | sub | Please substitute a halo in the molecule CNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | CNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O | CNC(=O)C(Cc1ccccc1)N(Cc1cccc(C(=O)[OH])c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O | carboxyl | halo |
7f43498a-1a41-47e7-98bd-37f2102bdb95 | sub | Modify the molecule COc1cc(CNc2cccc(Cl)c2Cl)ccc1C#N by substituting a nitrile with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>. | COc1cc(CNc2cccc(Cl)c2Cl)ccc1C#N | COc1cc(CNc2cccc(Cl)c2Cl)ccc1S | thiol | nitrile |
0dcdaba2-58bb-4946-8941-b68f887026f1 | sub | Please substitute a halo in the molecule COc1ccc(F)cc1S(=O)(=O)Nc1ccc2c(c1)OCC(C)(C)C(=O)N2CC(C)C with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | COc1ccc(F)cc1S(=O)(=O)Nc1ccc2c(c1)OCC(C)(C)C(=O)N2CC(C)C | CC(=O)c1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC(C)C)c1 | aldehyde | halo |
cf01ea83-ace4-4653-b394-545d3aedb2b2 | sub | Please substitute a halo in the molecule Cc1ccc(F)cc1NC(=O)NCCC[NH+](C)C with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>. | Cc1ccc(F)cc1NC(=O)NCCC[NH+](C)C | Cc1ccc(NO)cc1NC(=O)NCCC[NH+](C)C | nitro | halo |
5544466d-582c-4467-a86f-55534bee109b | sub | Modify the molecule [NH3+]Cc1cc(C(=O)[O-])nc(I)c1OC(F)(F)F by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>. | [NH3+]Cc1cc(C(=O)[O-])nc(I)c1OC(F)(F)F | [NH3+]Cc1cc(C(=O)[O-])nc([N+](=O)[O-])c1OC(F)(F)F | nitro | halo |
1bc29e05-5442-4077-9af1-c01b9a7522e8 | sub | Please substitute a halo in the molecule CCOC(=Cc1ccc(-c2cccc(CN(C)C(=O)c3ccc(C(F)(F)F)cc3)c2)c(OC)c1)C(=O)[O-] with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>. | CCOC(=Cc1ccc(-c2cccc(CN(C)C(=O)c3ccc(C(F)(F)F)cc3)c2)c(OC)c1)C(=O)[O-] | CCOC(=Cc1ccc(-c2cccc(CN(C)C(=O)c3ccc(C(F)(F)S)cc3)c2)c(OC)c1)C(=O)[O-] | thiol | halo |
4a909cbf-3d86-4d34-8eb2-cb13c7b4bc65 | sub | Modify the molecule Cn1nnc(Br)c1S(=O)(=O)Nc1nnc(C2CC2)o1 by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>. | Cn1nnc(Br)c1S(=O)(=O)Nc1nnc(C2CC2)o1 | Cn1nnc(S)c1S(=O)(=O)Nc1nnc(C2CC2)o1 | thiol | halo |
ebf821f1-3be0-4900-a794-65a1cb3338ff | sub | Please substitute a halo in the molecule NC(=O)C1CCCCN1C(=O)c1cccc(Br)n1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | NC(=O)C1CCCCN1C(=O)c1cccc(Br)n1 | NC(=O)C1CCCCN1C(=O)c1cccc(C(=O)[OH])n1 | carboxyl | halo |
19c7f7f8-842f-48c1-9630-223945b44c0a | sub | Please substitute a halo in the molecule CCCCCCCCCCc1cnc(-c2ccc(C(C)(C(=O)[O-])C(Cl)CC)cc2)nc1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | CCCCCCCCCCc1cnc(-c2ccc(C(C)(C(=O)[O-])C(Cl)CC)cc2)nc1 | CCCCCCCCCCc1cnc(-c2ccc(C(C)(C(=O)[O-])C(O)CC)cc2)nc1 | hydroxyl | halo |
acf889f5-abb6-45b4-8b56-605a5950f513 | sub | Modify the molecule N#CC(CN1CCCC(CCO)C1)c1ccccc1 by substituting a hydroxyl with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>. | N#CC(CN1CCCC(CCO)C1)c1ccccc1 | N#CC(CN1CCCC(CCS)C1)c1ccccc1 | thiol | hydroxyl |
65dea3c1-dcd8-4d67-9e00-477f50ab651c | sub | Modify the molecule COc1cc(C(C)=O)ccc1OCC(=O)Nc1ccc(OC)c(S(=O)(=O)Nc2ccccc2Cl)c1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>. | COc1cc(C(C)=O)ccc1OCC(=O)Nc1ccc(OC)c(S(=O)(=O)Nc2ccccc2Cl)c1 | COc1cc(C(C)=O)ccc1OCC(=O)Nc1ccc(OC)c(S(=O)(=O)Nc2ccccc2NO2)c1 | nitro | halo |
8dee7cf5-0b8b-4f33-bc38-97d1a358b64e | sub | Modify the molecule COc1cc(C)c2c(c1)c(C(=O)CC#N)cn2C(C)C(N)=O by substituting a nitrile with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | COc1cc(C)c2c(c1)c(C(=O)CC#N)cn2C(C)C(N)=O | COc1cc(C)c2c(c1)c(C(=O)CHO)cn2C(C)C(N)=O | aldehyde | nitrile |
6f880d3c-c7ad-4f50-8d01-f75c9e0f0249 | sub | Modify the molecule CC(C)(C)CN(CCCO)C(=O)c1cc(C(C)(C)C)[nH]n1 by substituting a hydroxyl with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(C)(C)CN(CCCO)C(=O)c1cc(C(C)(C)C)[nH]n1 | CC(C)(C)CN(CCCNO)C(=O)c1cc(C(C)(C)C)[nH]n1 | nitro | hydroxyl |
0be397e9-a190-4af2-a6fa-e3afcf3b5d5b | sub | Please substitute a halo in the molecule O=C1C(=Cc2cccc(OCc3ccc(Cl)cc3)c2)SC(=S)N1C1CCCCC1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | O=C1C(=Cc2cccc(OCc3ccc(Cl)cc3)c2)SC(=S)N1C1CCCCC1 | O=C1C(=Cc2cccc(OCc3ccc(O)cc3)c2)SC(=S)N1C1CCCCC1 | hydroxyl | halo |
37a5b285-886d-44d5-ac52-1d5aa494ff57 | sub | Please substitute a halo in the molecule CC1=C(C)CC(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)C(C(=O)[O-])C1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | CC1=C(C)CC(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)C(C(=O)[O-])C1 | CC1=C(C)CC(C(=O)Nc2nc(-c3ccc(C(=O)[OH])cc3)cs2)C(C(=O)[O-])C1 | carboxyl | halo |
b9a7cdfb-e7ec-4ff5-8677-c9b46de1dde9 | sub | Please substitute a halo in the molecule Nc1ccccc1C(=O)N1CCCC(c2cc(CC(F)(F)F)no2)C1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | Nc1ccccc1C(=O)N1CCCC(c2cc(CC(F)(F)F)no2)C1 | Nc1ccccc1C(=O)N1CCCC(c2cc(CC(O)(F)F)no2)C1 | hydroxyl | halo |
75926e48-83a6-45cc-bd91-f032ea8c8014 | sub | Modify the molecule CC([NH2+]C(CCO)C1CC1)c1cncc(F)c1 by substituting a hydroxyl with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>. | CC([NH2+]C(CCO)C1CC1)c1cncc(F)c1 | CC([NH2+]C(CCNO)C1CC1)c1cncc(F)c1 | nitro | hydroxyl |
a1ea1e57-149b-4c19-b1ef-523c81534905 | sub | Please substitute a halo in the molecule Cn1cc(C[NH2+]C2(CCl)CC2)nn1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>. | Cn1cc(C[NH2+]C2(CCl)CC2)nn1 | Cn1cc(C[NH2+]C2(CNO)CC2)nn1 | nitro | halo |
7bb79d44-f58a-429f-afc9-26265ef4b3df | sub | Modify the molecule N#CCC(=O)NCCNC(=O)c1ccccc1Br by substituting a nitrile with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>. | N#CCC(=O)NCCNC(=O)c1ccccc1Br | ONCC(=O)NCCNC(=O)c1ccccc1Br | nitro | nitrile |
2ddc07ff-1dab-4f93-8aef-dd811c882d89 | sub | Modify the molecule C[NH+](CCCNC(=O)C(F)(F)F)CC1CCCCC1O by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>. | C[NH+](CCCNC(=O)C(F)(F)F)CC1CCCCC1O | C[NH+](CCCNC(=O)C(F)(F)C#N)CC1CCCCC1O | nitrile | halo |
e9324f9d-366d-4068-b8f6-0d4d190fd698 | sub | Modify the molecule CC(C)CC(C)N(C)C(=O)Cl by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(C)CC(C)N(C)C(=O)Cl | CC(C)CC(C)N(C)C(=O)NO | nitro | halo |
e775d0cb-abd6-447d-9a83-a0b0276abea6 | sub | Modify the molecule C#CC=CC=CCN(c1c(-c2c(F)c(F)c(F)c(F)c2F)cccc1C(F)(F)F)C1C=CC=C1 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | C#CC=CC=CCN(c1c(-c2c(F)c(F)c(F)c(F)c2F)cccc1C(F)(F)F)C1C=CC=C1 | C#CC=CC=CCN(c1c(-c2c(O)c(F)c(F)c(F)c2F)cccc1C(F)(F)F)C1C=CC=C1 | hydroxyl | halo |
8aecaa84-4802-4291-8ea6-076e12b109dc | sub | Modify the molecule CC(C)[NH2+]C(CO)(CSc1ncccc1Br)C1CC1 by substituting a hydroxyl with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(C)[NH2+]C(CO)(CSc1ncccc1Br)C1CC1 | CC(C)[NH2+]C(CSc1ncccc1Br)(CC(=O)O)C1CC1 | carboxyl | hydroxyl |
7a25ca72-eca8-4e81-9997-fc6792d0a24f | sub | Please substitute a halo in the molecule CC(=O)N1CCC(C(=O)N(CCC[NH+]2CCC(c3cc(-c4ccc(Cl)cc4)n[nH]3)CC2)c2ccccc2)CC1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(=O)N1CCC(C(=O)N(CCC[NH+]2CCC(c3cc(-c4ccc(Cl)cc4)n[nH]3)CC2)c2ccccc2)CC1 | CC(=O)N1CCC(C(=O)N(CCC[NH+]2CCC(c3cc(-c4ccc(C#N)cc4)n[nH]3)CC2)c2ccccc2)CC1 | nitrile | halo |
0d1299b0-e1e0-49f2-8f84-35533f4cfb8a | sub | Modify the molecule CCCc1cc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2CCC)cs1 by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>. | CCCc1cc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2CCC)cs1 | CCCc1cc(-c2nnc(SCC(=O)Nc3cc(S)ccc3C)n2CCC)cs1 | thiol | halo |
57bd9d0e-4fcc-4128-b165-8e5b781b6688 | sub | Please substitute a halo in the molecule CCCC(=Cc1cc(Br)ccc1O)CCC1OCC2C1=C(CCC)CC1C(=O)N(C)C(=O)C12 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | CCCC(=Cc1cc(Br)ccc1O)CCC1OCC2C1=C(CCC)CC1C(=O)N(C)C(=O)C12 | CC(=O)c1ccc(O)c(C=C(CCC)CCC2OCC3C2=C(CCC)CC2C(=O)N(C)C(=O)C23)c1 | aldehyde | halo |
c454bcd5-21db-4729-b6c3-9cde2d79404b | sub | Modify the molecule C[NH+]1CCC(CC[NH2+]CC2Cc3cc(Cl)ccc3O2)CC1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>. | C[NH+]1CCC(CC[NH2+]CC2Cc3cc(Cl)ccc3O2)CC1 | C[NH+]1CCC(CC[NH2+]CC2Cc3cc([N+](=O)[O-])ccc3O2)CC1 | nitro | halo |
41ae76e6-aba5-434b-b0cb-d3dd0cff7c29 | sub | Please substitute a hydroxyl in the molecule O=C([O-])c1c(CC2CC2)c2c(n1O)CC[NH2+]C2 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | O=C([O-])c1c(CC2CC2)c2c(n1O)CC[NH2+]C2 | O=C([O-])c1c(CC2CC2)c2c(n1C(=O)[OH])CC[NH2+]C2 | carboxyl | hydroxyl |
ca443fc9-a15d-472d-ba40-adf5450c530f | sub | Please substitute a nitrile in the molecule CC[NH+](CC)CCC[NH2+]Cc1ccc(C#N)s1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>. | CC[NH+](CC)CCC[NH2+]Cc1ccc(C#N)s1 | CC[NH+](CC)CCC[NH2+]Cc1ccc([N+](=O)[O-])s1 | nitro | nitrile |
07befa0a-8208-4c7a-89e2-3d7f20e47018 | sub | Modify the molecule CCOC(=O)n1c(CN2CCC(NS(=O)(=O)c3cc4ccc(Cl)cc4s3)C2=O)cc2ncccc21 by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>. | CCOC(=O)n1c(CN2CCC(NS(=O)(=O)c3cc4ccc(Cl)cc4s3)C2=O)cc2ncccc21 | CCOC(=O)n1c(CN2CCC(NS(=O)(=O)c3cc4ccc(C#N)cc4s3)C2=O)cc2ncccc21 | nitrile | halo |
7c551c32-ac9a-42e1-9dce-606edebbd114 | sub | Please substitute a halo in the molecule FC(F)(Br)c1ccc2ccc(C(Cl)(Cl)Br)cc2c1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | FC(F)(Br)c1ccc2ccc(C(Cl)(Cl)Br)cc2c1 | OC(F)(Br)c1ccc2ccc(C(Cl)(Cl)Br)cc2c1 | hydroxyl | halo |
6ea8427a-3ebd-40ae-b9d6-302dfe9f0e27 | sub | Please substitute a hydroxyl in the molecule CCc1ccc(C(O)C(C)[NH+]2CCCC(C)C2)cc1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>. | CCc1ccc(C(O)C(C)[NH+]2CCCC(C)C2)cc1 | CCc1ccc(C(C#N)C(C)[NH+]2CCCC(C)C2)cc1 | nitrile | hydroxyl |
653a6eb6-36c3-4b38-9549-d35034671372 | sub | Please substitute a hydroxyl in the molecule COc1c(Cl)cc(Cl)cc1C([O-])=C1C(=O)C(=O)N(c2ccc(Cl)cc2)C1c1cccc(O)c1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | COc1c(Cl)cc(Cl)cc1C([O-])=C1C(=O)C(=O)N(c2ccc(Cl)cc2)C1c1cccc(O)c1 | CC(=O)c1cccc(C2C(=C([O-])c3cc(Cl)cc(Cl)c3OC)C(=O)C(=O)N2c2ccc(Cl)cc2)c1 | aldehyde | hydroxyl |
e3fd88b0-55a2-4c3d-93bc-aa0fc0053d6c | sub | Please substitute a halo in the molecule CC1(C)CCCN1c1cc(F)c(Cl)cc1N with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | CC1(C)CCCN1c1cc(F)c(Cl)cc1N | CC1(C)CCCN1c1cc(C(=O)[OH])c(Cl)cc1N | carboxyl | halo |
883e8866-c259-40f2-b72a-92b5e68b7e5d | sub | Please substitute a halo in the molecule COc1cccc(NC(=O)c2c(Cl)c(C)nn2C)c1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | COc1cccc(NC(=O)c2c(Cl)c(C)nn2C)c1 | CC(=O)c1c(C)nn(C)c1C(=O)Nc1cccc(OC)c1 | aldehyde | halo |
a7930609-2362-485e-9782-66a596510ca5 | sub | Modify the molecule CC(On1ccc2ncc(-c3cnn(C4CC[NH2+]CC4)c3)cc21)c1c(Cl)ccc(F)c1Cl by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(On1ccc2ncc(-c3cnn(C4CC[NH2+]CC4)c3)cc21)c1c(Cl)ccc(F)c1Cl | CC(On1ccc2ncc(-c3cnn(C4CC[NH2+]CC4)c3)cc21)c1c(C(=O)O)ccc(F)c1Cl | carboxyl | halo |
4ca20077-21a0-4d4a-9020-2ab877d5c50f | sub | Modify the molecule CC(C)(C)OC(=O)N1C(CNc2cccc(-c3csc(SCC(=O)NC4CC[NH+](Cc5ccc(Cl)c(Cl)c5)CC4)n3)c2)COC1(C)C by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(C)(C)OC(=O)N1C(CNc2cccc(-c3csc(SCC(=O)NC4CC[NH+](Cc5ccc(Cl)c(Cl)c5)CC4)n3)c2)COC1(C)C | CC(C)(C)OC(=O)N1C(CNc2cccc(-c3csc(SCC(=O)NC4CC[NH+](Cc5ccc(O)c(Cl)c5)CC4)n3)c2)COC1(C)C | hydroxyl | halo |
3a7fbdfb-5c6b-4ce5-844d-00bcbc8c9cda | sub | Please substitute a halo in the molecule CCC([NH3+])C(Sc1nnc(SC)s1)c1ccc(Cl)cc1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | CCC([NH3+])C(Sc1nnc(SC)s1)c1ccc(Cl)cc1 | CC(=O)c1ccc(C(Sc2nnc(SC)s2)C([NH3+])CC)cc1 | aldehyde | halo |
9527e569-5dda-4cab-af26-c041b0167d9a | sub | Please substitute a nitrile in the molecule CC=CCCNc1c(C)cccc1C#N with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | CC=CCCNc1c(C)cccc1C#N | CC=CCCNc1c(C)cccc1C(=O)O | carboxyl | nitrile |
15edef37-cc25-4478-b718-bdfe3b77dd55 | sub | Modify the molecule CC(C)c1ccc(Oc2ncnc(Nc3cccnc3Cl)c2N)cc1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(C)c1ccc(Oc2ncnc(Nc3cccnc3Cl)c2N)cc1 | CC(C)c1ccc(Oc2ncnc(Nc3cccnc3C(=O)O)c2N)cc1 | carboxyl | halo |
92e57d92-ee63-4a02-9b72-5c5b4dc7877a | sub | Modify the molecule OC1C=C(CCSC(F)(F)F)CC1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | OC1C=C(CCSC(F)(F)F)CC1 | O=C(O)C(F)(F)SCCC1=CC(O)CC1 | carboxyl | halo |
390c1382-7df5-4580-8094-cb7d22d55866 | sub | Please substitute a halo in the molecule Cc1cc(NC(=O)CNC(=O)C2CC[NH+](C(C)C(=O)Nc3ccc(C(=O)Nc4ccc(F)cc4)cc3C)CC2)ccc1NC(=O)c1cccc(F)c1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>. | Cc1cc(NC(=O)CNC(=O)C2CC[NH+](C(C)C(=O)Nc3ccc(C(=O)Nc4ccc(F)cc4)cc3C)CC2)ccc1NC(=O)c1cccc(F)c1 | Cc1cc(NC(=O)CNC(=O)C2CC[NH+](C(C)C(=O)Nc3ccc(C(=O)Nc4ccc(NO)cc4)cc3C)CC2)ccc1NC(=O)c1cccc(F)c1 | nitro | halo |
c19dcd5d-c731-452b-9891-7349188635fe | sub | Modify the molecule COc1c(F)cccc1CCC(C)[NH3+] by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | COc1c(F)cccc1CCC(C)[NH3+] | COc1c(C(=O)O)cccc1CCC(C)[NH3+] | carboxyl | halo |
5ed20b46-1bc8-47db-bd92-2876e60c698c | sub | Modify the molecule CCOc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc(F)cc3F)sc2c1 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | CCOc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc(F)cc3F)sc2c1 | CCOc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3F)sc2c1 | hydroxyl | halo |
15c31de6-302b-439c-8bad-9b61ab7c3325 | sub | Please substitute a hydroxyl in the molecule CC(CO)Nc1nc2ccc(N)cc2[nH]1 with a halo.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(CO)Nc1nc2ccc(N)cc2[nH]1 | CC(CF)Nc1nc2ccc(N)cc2[nH]1 | halo | hydroxyl |
813311f5-beae-4394-a7bd-6093912ff862 | sub | Modify the molecule CC(OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccccc1C#N by substituting a nitrile with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccccc1C#N | CC(OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccccc1[N+](=O)[O-] | nitro | nitrile |
8c8b8983-2d66-442e-9142-e94bf537e3d9 | sub | Modify the molecule CCC(c1nc2ccccc2c(=O)n1C)N(Cc1ccco1)C(=O)Nc1ccc(Cl)cc1Cl by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>. | CCC(c1nc2ccccc2c(=O)n1C)N(Cc1ccco1)C(=O)Nc1ccc(Cl)cc1Cl | CCC(c1nc2ccccc2c(=O)n1C)N(Cc1ccco1)C(=O)Nc1ccc(C#N)cc1Cl | nitrile | halo |
fe70b838-f442-49d3-bc59-a51ff7b5b4ce | sub | Please substitute a hydroxyl in the molecule C=C(COCc1ccccc1)Cc1cccc(O)c1O with a halo.
Please wrap the final SMILES in <smiles>...</smiles>. | C=C(COCc1ccccc1)Cc1cccc(O)c1O | C=C(COCc1ccccc1)Cc1cccc(Cl)c1O | halo | hydroxyl |
05e31d36-f20b-4b60-a3df-8d3288e42afd | sub | Modify the molecule CC1OCC(O)(CO)CC1NC(=O)OC(C)(C)C by substituting a hydroxyl with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | CC1OCC(O)(CO)CC1NC(=O)OC(C)(C)C | CC(=O)C1(CO)COC(C)C(NC(=O)OC(C)(C)C)C1 | aldehyde | hydroxyl |
4fa1916f-d54c-47bb-9d93-7aba3875227e | sub | Please substitute a halo in the molecule CCC(C)NC(=O)c1ccc(C)c(NC(=O)C(C)[NH+]2CCC(C(=O)N3CCCC3C(=O)Nc3c(C)cccc3C(=O)Nc3cc(F)ccc3F)CC2)c1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>. | CCC(C)NC(=O)c1ccc(C)c(NC(=O)C(C)[NH+]2CCC(C(=O)N3CCCC3C(=O)Nc3c(C)cccc3C(=O)Nc3cc(F)ccc3F)CC2)c1 | CCC(C)NC(=O)c1ccc(C)c(NC(=O)C(C)[NH+]2CCC(C(=O)N3CCCC3C(=O)Nc3c(C)cccc3C(=O)Nc3cc(NO)ccc3F)CC2)c1 | nitro | halo |
dc60e855-3cf5-4a19-9cbb-f1521f287a04 | sub | Please substitute a hydroxyl in the molecule C[NH2+]C1C2CCC(CO)(O2)C(O)C1O with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | C[NH2+]C1C2CCC(CO)(O2)C(O)C1O | C[NH2+]C1C2CCC(CC(=O)[OH])(O2)C(O)C1O | carboxyl | hydroxyl |
f8291d9e-6e30-464c-90e5-5144bcb3b2d9 | sub | Please substitute a halo in the molecule C=CCc1cc(C=C2C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc(OC)c1OC with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>. | C=CCc1cc(C=C2C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc(OC)c1OC | C=CCc1cc(C=C2C(=O)NC(=O)N(c3cc([N+](=O)[O-])ccc3C)C2=O)cc(OC)c1OC | nitro | halo |
9af5527d-9cf0-458e-8ea8-347d874cbcc7 | sub | Modify the molecule CCn1c(Cl)nc2cc3c(cc2c1=O)OCCCO3 by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | CCn1c(Cl)nc2cc3c(cc2c1=O)OCCCO3 | CC(=O)c1nc2cc3c(cc2c(=O)n1CC)OCCCO3 | aldehyde | halo |
a04e3722-a9f2-43ea-ab50-62db239f97b0 | sub | Please substitute a halo in the molecule Cc1nc2ccc(Br)cn2c1N=Nc1ccccc1O with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | Cc1nc2ccc(Br)cn2c1N=Nc1ccccc1O | CC(=O)c1ccc2nc(C)c(N=Nc3ccccc3O)n2c1 | aldehyde | halo |
ba673698-7ca6-4509-9ab2-f5f334050d79 | sub | Please substitute a hydroxyl in the molecule O=[N+]([O-])CCc1ccc(O)c(O)c1O with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>. | O=[N+]([O-])CCc1ccc(O)c(O)c1O | N#Cc1ccc(CC[N+](=O)[O-])c(O)c1O | nitrile | hydroxyl |
414c1ec4-cc50-4541-86c5-ec33610455ea | sub | Please substitute a halo in the molecule COc1ccnc(NCCOCCCl)n1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | COc1ccnc(NCCOCCCl)n1 | CC(=O)CCOCCNc1nccc(OC)n1 | aldehyde | halo |
c69cc696-c7bd-45a1-b305-e51dfb657125 | sub | Please substitute a halo in the molecule C=CC(=O)OCCC(=O)OCCC(=O)OC(C)(C)CBr with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | C=CC(=O)OCCC(=O)OCCC(=O)OC(C)(C)CBr | C=CC(=O)OCCC(=O)OCCC(=O)OC(C)(C)CC(=O)[OH] | carboxyl | halo |
801f3c15-cec2-4f9f-972f-37f40588970a | sub | Modify the molecule COc1ccc(C2C(c3ccc([N+](=O)[O-])cc3)N3C=Cc4ccccc4C3C2(C#N)C(N)=O)cc1 by substituting a nitrile with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | COc1ccc(C2C(c3ccc([N+](=O)[O-])cc3)N3C=Cc4ccccc4C3C2(C#N)C(N)=O)cc1 | CC(=O)C1(C(N)=O)C(c2ccc(OC)cc2)C(c2ccc([N+](=O)[O-])cc2)N2C=Cc3ccccc3C21 | aldehyde | nitrile |
e1cd9330-188e-417b-bdea-3b892304dc0d | sub | Please substitute a halo in the molecule CN(CCS(C)(=O)=O)Cc1cc(N)ccc1Br with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | CN(CCS(C)(=O)=O)Cc1cc(N)ccc1Br | CN(CCS(C)(=O)=O)Cc1cc(N)ccc1O | hydroxyl | halo |
68e7e6dd-0cdb-4c9d-a4c4-1e33882d784c | sub | Please substitute a halo in the molecule CCCN(C(=O)Nc1ccccc1F)C1CCC[NH2+]C1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | CCCN(C(=O)Nc1ccccc1F)C1CCC[NH2+]C1 | CCCN(C(=O)Nc1ccccc1C(=O)O)C1CCC[NH2+]C1 | carboxyl | halo |
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