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 |
|---|---|---|---|---|---|---|
7af85663-62e7-42db-b328-5bba00c8df72
|
sub
|
Please substitute a halo in the molecule Cc1noc(C)c1S(=O)On1c(-c2ccc(Cl)cc2)noc1=O with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1noc(C)c1S(=O)On1c(-c2ccc(Cl)cc2)noc1=O
|
Cc1noc(C)c1S(=O)On1c(-c2ccc(C#N)cc2)noc1=O
|
nitrile
|
halo
|
b2fd8b29-bf45-49ce-925d-949ead46b052
|
delete
|
Modify the molecule CSc1ccc2[nH]c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2c1 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CSc1ccc2[nH]c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2c1
|
CSc1ccc2[nH]c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cn3)c(=O)c2c1
| null |
halo
|
b2f4cc40-c0db-4c1c-a3d6-44f3d02d4044
|
delete
|
Modify the molecule CC(C)(C)C=NOCc1ccc(-c2ccccc2)cc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)C=NOCc1ccc(-c2ccccc2)cc1
|
CC(C)(C)C=NOCc1ccccc1
| null |
benzene
|
b53b1fcf-eb0e-42cb-8d42-ffd9961fd676
|
sub
|
Please substitute a halo in the molecule Cc1ccc(C([NH3+])CC2CCCCCC2)c(F)c1F with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C([NH3+])CC2CCCCCC2)c(F)c1F
|
CC(=O)c1c(C([NH3+])CC2CCCCCC2)ccc(C)c1F
|
aldehyde
|
halo
|
4e99c2be-e2cd-4d51-9711-c088d882eb8c
|
sub
|
Please substitute a halo in the molecule CS(=O)(=O)N(CC(=O)Nc1ccccc1)Cc1ccc(Cl)c(Cl)c1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CS(=O)(=O)N(CC(=O)Nc1ccccc1)Cc1ccc(Cl)c(Cl)c1
|
CS(=O)(=O)N(CC(=O)Nc1ccccc1)Cc1ccc(NO)c(Cl)c1
|
nitro
|
halo
|
791af4ab-b1b2-4687-9115-2e736f488f5d
|
add
|
Modify the molecule COC(=O)c1ccc(CCC2CCOCC2)cc1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)c1ccc(CCC2CCOCC2)cc1
|
O=C(OCc1ccccc1)c1ccc(CCC2CCOCC2)cc1
|
benzene
| null |
d2f15a62-956b-42d3-bc4b-29d7a67528c0
|
add
|
Modify the molecule NC(=O)C1CC[NH+](Cc2cccc(C[NH3+])c2F)CC1 by adding a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NC(=O)C1CC[NH+](Cc2cccc(C[NH3+])c2F)CC1
|
N#CC1CC(C(N)=O)CC[NH+]1Cc1cccc(C[NH3+])c1F
|
nitrile
| null |
8887b49c-d225-4e8c-8d92-ed1707a565d6
|
add
|
Please add a carboxyl to the molecule Cn1cccc1CN(C(=O)CN(C(=O)NC(C)(C)C)C1CCCCC1)C1CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cn1cccc1CN(C(=O)CN(C(=O)NC(C)(C)C)C1CCCCC1)C1CC1.
|
Cn1cccc1CN(C(=O)CN(C(=O)NC(C)(C)CC(=O)O)C1CCCCC1)C1CC1
|
carboxyl
| null |
0e4861b0-136e-4dac-8d06-bb9b9739b7b9
|
sub
|
Please substitute a hydroxyl in the molecule CC(O)C1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(O)C1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1
|
CC(C#N)C1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1
|
nitrile
|
hydroxyl
|
d2d49191-ff99-4e7b-8618-a828dc813a9b
|
sub
|
Please substitute a hydroxyl in the molecule CN(C(=O)C1=CC2OCOC2C(OC(=O)c2cccc(C=CC(=O)OC3C(=O)OCC3(C)C)c2)C1)C(Cc1ccccc1)C(=O)NC(CO)CCC(=O)OC(C)(C)C with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN(C(=O)C1=CC2OCOC2C(OC(=O)c2cccc(C=CC(=O)OC3C(=O)OCC3(C)C)c2)C1)C(Cc1ccccc1)C(=O)NC(CO)CCC(=O)OC(C)(C)C
|
CN(C(=O)C1=CC2OCOC2C(OC(=O)c2cccc(C=CC(=O)OC3C(=O)OCC3(C)C)c2)C1)C(Cc1ccccc1)C(=O)NC(CBr)CCC(=O)OC(C)(C)C
|
halo
|
hydroxyl
|
c107e946-4e73-4c7b-969b-f24447b61fcf
|
add
|
Modify the molecule CNC(=O)c1ccc(Cl)c(NC(=O)C[NH+]2CCC(C(=O)NCCC(=O)Nc3cc(C)cc(C)c3)CC2)c1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CNC(=O)c1ccc(Cl)c(NC(=O)C[NH+]2CCC(C(=O)NCCC(=O)Nc3cc(C)cc(C)c3)CC2)c1
|
CNC(=O)c1ccc(Cl)c(NC(=O)C[NH+]2CCC(C(=O)NCCC(=O)Nc3cc(C)cc(C)c3)C(O)C2)c1
|
hydroxyl
| null |
324a3aa5-4e85-4219-89e8-b76df2ef16aa
|
sub
|
Modify the molecule CC(=O)c1ccc(NCC#N)cc1 by substituting a nitrile with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)c1ccc(NCC#N)cc1
|
CC(=O)c1ccc(NCNO)cc1
|
nitro
|
nitrile
|
2ab964bc-0bc0-412c-a0c9-cbd96ca7d5ea
|
add
|
Please add a benzene ring to the molecule CCCCCCCCCCCCCCCCCC(=O)OCC(O)COC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(C)=O.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCCCCCCCCCCCCCC(=O)OCC(O)COC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(C)=O.
|
CCCCCCCCCCCCCCCCCC(=O)OCC(O)COC1OC(C(OC(C)=O)c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1NC(C)=O
|
benzene
| null |
5fab3d41-49f0-4e7c-b826-60c0e4eec784
|
delete
|
Modify the molecule C=CCOc1ccc(NCC(=O)NCc2ccc(OC)cc2)cc1 by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CCOc1ccc(NCC(=O)NCc2ccc(OC)cc2)cc1
|
C=CCOc1ccc(CC(=O)NCc2ccc(OC)cc2)cc1
| null |
amine
|
61dc7c0c-084e-4f91-abf3-9edfdda326b5
|
delete
|
Please remove a amine from the molecule Fc1c2ncnc1Nc1cc(ncn1)Nc1ncnc(c1Cl)Nc1cc(ncn1)N2.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Fc1c2ncnc1Nc1cc(ncn1)Nc1ncnc(c1Cl)Nc1cc(ncn1)N2.
|
Fc1c2ncnc1Nc1cc(ncn1)-c1ncnc(c1Cl)Nc1cc(ncn1)N2
| null |
amine
|
483823dc-7bb2-4983-b0f1-94ecc4d6a637
|
add
|
Modify the molecule COc1ccc(CC([NH3+])CCCC(C)C)cn1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(CC([NH3+])CCCC(C)C)cn1
|
COc1c(O)cc(CC([NH3+])CCCC(C)C)cn1
|
hydroxyl
| null |
fd4b7a71-6240-4c89-bcd2-578685cd688e
|
delete
|
Please remove a benzene ring from the molecule Cc1ccc(NC(=O)c2ccc3c(N=Nc4c(C#N)cnn4-c4ncccn4)c(O)c(C(=O)Nc4ccc(C)cc4)cc3c2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(NC(=O)c2ccc3c(N=Nc4c(C#N)cnn4-c4ncccn4)c(O)c(C(=O)Nc4ccc(C)cc4)cc3c2)cc1.
|
CNC(=O)c1cc2cc(C(=O)Nc3ccc(C)cc3)ccc2c(N=Nc2c(C#N)cnn2-c2ncccn2)c1O
| null |
benzene
|
217d1fec-9980-411d-a179-f52a42ad4eac
|
sub
|
Please substitute a halo in the molecule Cc1c(NC(=O)C[NH+]2CCC(C(=O)NC(C(=O)Nc3ccc(Cl)cc3C(=O)NCC(C)C)C(C)C)CC2)cccc1C(=O)N1CCCC1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1c(NC(=O)C[NH+]2CCC(C(=O)NC(C(=O)Nc3ccc(Cl)cc3C(=O)NCC(C)C)C(C)C)CC2)cccc1C(=O)N1CCCC1
|
Cc1c(NC(=O)C[NH+]2CCC(C(=O)NC(C(=O)Nc3ccc(O)cc3C(=O)NCC(C)C)C(C)C)CC2)cccc1C(=O)N1CCCC1
|
hydroxyl
|
halo
|
03fe8b85-f343-444a-83e8-be31fb90e117
|
sub
|
Please substitute a hydroxyl in the molecule COCC(C)Nc1cccc(C(=O)NCCO)c1C with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCC(C)Nc1cccc(C(=O)NCCO)c1C
|
COCC(C)Nc1cccc(C(=O)NCCC#N)c1C
|
nitrile
|
hydroxyl
|
62ba06e7-9d21-4b06-8713-e59220db2bba
|
delete
|
Please remove a amine from the molecule CCc1ccc(C(NN)c2cc3cc(Cl)ccc3o2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1ccc(C(NN)c2cc3cc(Cl)ccc3o2)cc1.
|
CCc1ccc(C(N)c2cc3cc(Cl)ccc3o2)cc1
| null |
amine
|
7c417477-a45c-4e28-bf0c-3275ef22a8c7
|
delete
|
Modify the molecule [NH3+]C(Cc1ccc(O)c(O)c1)C(=O)OC1CCCCCC1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
[NH3+]C(Cc1ccc(O)c(O)c1)C(=O)OC1CCCCCC1
|
[NH3+]C(C)C(=O)OC1CCCCCC1
| null |
benzene
|
992f41b1-a90a-4f68-bff6-ef2f6b8b3d76
|
delete
|
Please remove a amide from the molecule O=C1CN(C(=O)Nc2ccc(Cl)c(Br)c2)C(C(=O)[O-])CN1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C1CN(C(=O)Nc2ccc(Cl)c(Br)c2)C(C(=O)[O-])CN1.
|
O=C([O-])C1CN1C(=O)Nc1ccc(Cl)c(Br)c1
| null |
amide
|
936183a2-3073-478d-8ce7-949700fd485d
|
delete
|
Please remove a halo from the molecule CC(C)COC(=O)NCCc1cccc(F)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)COC(=O)NCCc1cccc(F)c1.
|
CC(C)COC(=O)NCCc1ccccc1
| null |
halo
|
cb1b57fd-1144-48a7-baf9-e15b44566b5d
|
add
|
Please add a hydroxyl to the molecule N#Cc1cccc(N2CC[NH+](CCCO)CC2)n1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#Cc1cccc(N2CC[NH+](CCCO)CC2)n1.
|
N#Cc1cccc(N2CC[NH+](CC(O)CO)CC2)n1
|
hydroxyl
| null |
754bf96d-382e-4d18-8138-d5735a4231ca
|
sub
|
Please substitute a hydroxyl in the molecule COCCCCN(CCCN(CCCCN(CCCN(CCCCO)C(=O)C(F)(F)F)C(=O)C(F)(F)F)C(=O)C(F)(F)F)C(=O)C(F)(F)F with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCCCCN(CCCN(CCCCN(CCCN(CCCCO)C(=O)C(F)(F)F)C(=O)C(F)(F)F)C(=O)C(F)(F)F)C(=O)C(F)(F)F
|
COCCCCN(CCCN(CCCCN(CCCN(CCCC[N+](=O)[O-])C(=O)C(F)(F)F)C(=O)C(F)(F)F)C(=O)C(F)(F)F)C(=O)C(F)(F)F
|
nitro
|
hydroxyl
|
f5283bfd-9849-433d-9a03-68c1439e46e5
|
add
|
Please add a benzene ring to the molecule O=S(CN1C(=CC=C2C=C(C=Cc3sc4ccccc4[n+]3CS(=O)(=O)O)COC2)Sc2ccccc21)OO.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=S(CN1C(=CC=C2C=C(C=Cc3sc4ccccc4[n+]3CS(=O)(=O)O)COC2)Sc2ccccc21)OO.
|
O=S(CN1C(=CC=C2C=C(C=Cc3sc4ccc(-c5ccccc5)cc4[n+]3CS(=O)(=O)O)COC2)Sc2ccccc21)OO
|
benzene
| null |
a63cb5a1-babc-4aaf-8b4e-a5827d421b90
|
sub
|
Modify the molecule Cc1ccc(SCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)cc1C by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(SCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)cc1C
|
C(=O)c1ccc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1C
|
aldehyde
|
halo
|
7bf136fd-062f-43af-8a76-68fd9167e254
|
delete
|
Modify the molecule CCc1nnc2nc(N)nc(N)c2n1 by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1nnc2nc(N)nc(N)c2n1
|
CCc1nnc2nc(N)ncc2n1
| null |
amine
|
7c408689-c3b5-4fc8-a069-035e4881888c
|
delete
|
Modify the molecule Cc1nc(C(C)[NH3+])n2cc(Br)ccc12 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nc(C(C)[NH3+])n2cc(Br)ccc12
|
Cc1nc(C(C)[NH3+])n2ccccc12
| null |
halo
|
76b51ec8-72ff-49ef-bf40-d9770cb9952a
|
add
|
Please add a hydroxyl to the molecule CCN(Cc1ccccc1)C(=NCCOC)N[NH3+].
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCN(Cc1ccccc1)C(=NCCOC)N[NH3+].
|
CCN(C(=NCCOC)N[NH3+])C(O)c1ccccc1
|
hydroxyl
| null |
353e0884-4705-4a1a-a976-4eefe7b4bbb8
|
sub
|
Please substitute a halo in the molecule CC(=O)NCCC[NH2+]C(C(=O)[O-])c1ccc(F)c(F)c1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)NCCC[NH2+]C(C(=O)[O-])c1ccc(F)c(F)c1
|
CC(=O)NCCC[NH2+]C(C(=O)[O-])c1ccc(C(=O)O)c(F)c1
|
carboxyl
|
halo
|
fd34dc5e-bb2f-41be-b1c3-10c793e9ef3d
|
sub
|
Please substitute a hydroxyl in the molecule CC(C)(C)OC(=O)N1CCC2=C(CCC(CO)=C2)C1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)OC(=O)N1CCC2=C(CCC(CO)=C2)C1
|
CC(C)(C)OC(=O)N1CCC2=C(CCC(CS)=C2)C1
|
thiol
|
hydroxyl
|
5bc92fe2-8438-43a2-96b1-86421ef49167
|
delete
|
Please remove a amine from the molecule CCNc1cc(N2CCCCC2CC[NH2+]C)ncn1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCNc1cc(N2CCCCC2CC[NH2+]C)ncn1.
|
CCc1cc(N2CCCCC2CC[NH2+]C)ncn1
| null |
amine
|
c33b4aad-4fe1-42f7-badd-0658fdf8e08b
|
sub
|
Modify the molecule Fc1c(CCl)cc(Br)c2sccc12 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Fc1c(CCl)cc(Br)c2sccc12
|
Oc1c(CCl)cc(Br)c2sccc12
|
hydroxyl
|
halo
|
e617313d-ce15-4e50-ab44-4e7be1d68d66
|
add
|
Please add a benzene ring to the molecule C=C(C)c1ccnc(C(=C)C)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=C(C)c1ccnc(C(=C)C)c1.
|
C=C(C)c1ccnc(C(C)=Cc2ccccc2)c1
|
benzene
| null |
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
|
c8952fcc-db2e-46e3-b767-030a19fc460e
|
delete
|
Please remove a benzene ring from the molecule CCOC(=O)c1c(N(C)CC(=O)c2ccccc2Cc2ccccc2)c2c(Cl)cc(Cl)cc2n1C(=O)OC(C)(C)C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)c1c(N(C)CC(=O)c2ccccc2Cc2ccccc2)c2c(Cl)cc(Cl)cc2n1C(=O)OC(C)(C)C.
|
CCOC(=O)c1c(N(C)CC(=O)Cc2ccccc2)c2c(Cl)cc(Cl)cc2n1C(=O)OC(C)(C)C
| null |
benzene
|
a0013381-7621-4a30-ad23-fb28a1b3ab2a
|
delete
|
Modify the molecule CCc1cccc(CC)c1N(CCC(=O)NCCc1ccccc1F)C(C)=O by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1cccc(CC)c1N(CCC(=O)NCCc1ccccc1F)C(C)=O
|
CCc1cccc(CC)c1N(CCC(=O)NCCc1ccccc1)C(C)=O
| null |
halo
|
b9a9866f-950e-45ce-83b6-45f1ef389d68
|
add
|
Please add a benzene ring to the molecule Cc1ccc(C2=COCC=C2)c(Cl)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C2=COCC=C2)c(Cl)c1.
|
Cc1cc(Cl)c(C2=COCC=C2)cc1-c1ccccc1
|
benzene
| null |
f98046cd-656c-44f3-b416-848fd273714f
|
sub
|
Please substitute a halo in the molecule O=C(NCC[NH+]1CCOCC1)c1ccc(C[NH+](Cc2ccc(Cl)cc2)Cc2ccc3c(c2)OCO3)o1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NCC[NH+]1CCOCC1)c1ccc(C[NH+](Cc2ccc(Cl)cc2)Cc2ccc3c(c2)OCO3)o1
|
O=C([OH])c1ccc(C[NH+](Cc2ccc3c(c2)OCO3)Cc2ccc(C(=O)NCC[NH+]3CCOCC3)o2)cc1
|
carboxyl
|
halo
|
62f705f1-a62f-4062-8ebb-e1ce264dd91e
|
add
|
Please add a hydroxyl to the molecule COC(C)(C)CC(C)Nc1cc(Br)ccc1C#N.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(C)(C)CC(C)Nc1cc(Br)ccc1C#N.
|
COC(C)(CO)CC(C)Nc1cc(Br)ccc1C#N
|
hydroxyl
| null |
2cc73cc9-76d6-4e09-8392-d81e13ab5b16
|
sub
|
Please substitute a halo in the molecule COc1ccc(COC(=O)C2CCCC23NC(=O)NC3=S)c(Br)c1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(COC(=O)C2CCCC23NC(=O)NC3=S)c(Br)c1
|
COc1ccc(COC(=O)C2CCCC23NC(=O)NC3=S)c(C#N)c1
|
nitrile
|
halo
|
50da16b2-8dc8-49d7-b03e-ceae6dffbb2f
|
sub
|
Please substitute a hydroxyl in the molecule CCC1CCC(O)(c2ccc(C)c(C)c2)C1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC1CCC(O)(c2ccc(C)c(C)c2)C1
|
CCC1CCC(C(=O)O)(c2ccc(C)c(C)c2)C1
|
carboxyl
|
hydroxyl
|
fea38d32-b40b-4771-822c-707937096412
|
sub
|
Modify the molecule Clc1ccc(-c2nnc(-c3ccccc3)c(N3CCSCC3)n2)c(Cl)c1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Clc1ccc(-c2nnc(-c3ccccc3)c(N3CCSCC3)n2)c(Cl)c1
|
O=[N+]([O-])c1ccc(-c2nnc(-c3ccccc3)c(N4CCSCC4)n2)c(Cl)c1
|
nitro
|
halo
|
1d1a1e3d-8bff-4438-bf69-0cb0db08f557
|
delete
|
Please remove a amide from the molecule C=CCNC(=O)CCc1sc(C)nc1-c1cccs1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CCNC(=O)CCc1sc(C)nc1-c1cccs1.
|
C=CCCc1sc(C)nc1-c1cccs1
| null |
amide
|
25af8afb-ed55-4b5a-bad2-01a0da30a005
|
delete
|
Modify the molecule CCOC(=O)C(NC(=O)CNC=O)C(=O)OCC by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)C(NC(=O)CNC=O)C(=O)OCC
|
CCOC(=O)C(NC=O)C(=O)OCC
| null |
amide
|
c37162f0-8f5d-40df-aea5-1c89f2dadf1a
|
add
|
Modify the molecule CCC(CC)C(C[NH2+]Cc1cncn1C(C)C)N(C)C by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(CC)C(C[NH2+]Cc1cncn1C(C)C)N(C)C
|
CCC(CC)C(C[NH2+]Cc1cncn1C(C)(C)c1ccccc1)N(C)C
|
benzene
| null |
b8fd0ce6-ff79-4d49-bdbd-71787bbb0034
|
sub
|
Please substitute a halo in the molecule O=c1cc([N+](=O)[O-])c(CBr)c[nH]1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=c1cc([N+](=O)[O-])c(CBr)c[nH]1
|
O=c1cc([N+](=O)[O-])c(CO)c[nH]1
|
hydroxyl
|
halo
|
1f674301-3fb9-4f52-be6e-41c5e58efc1f
|
sub
|
Please substitute a halo in the molecule CC(=N)C(C#N)C(=O)COC(=O)c1ccc(Cl)cc1F with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=N)C(C#N)C(=O)COC(=O)c1ccc(Cl)cc1F
|
CC(=N)C(C#N)C(=O)COC(=O)c1ccc(S)cc1F
|
thiol
|
halo
|
6796ccbf-6ce2-412e-9748-2195146fd373
|
sub
|
Please substitute a halo in the molecule COC(=O)Cc1cc(C)nc2ccc(Cl)cc12 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)Cc1cc(C)nc2ccc(Cl)cc12
|
COC(=O)Cc1cc(C)nc2ccc(S)cc12
|
thiol
|
halo
|
8e7687e6-4791-43df-8181-ae6809272f92
|
sub
|
Modify the molecule C[NH2+]CC(=O)NC1CCN(c2ccccc2Br)C1 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH2+]CC(=O)NC1CCN(c2ccccc2Br)C1
|
C[NH2+]CC(=O)NC1CCN(c2ccccc2O)C1
|
hydroxyl
|
halo
|
6fcf517d-6661-4dd7-8e16-52c7faeef7d1
|
delete
|
Please remove a amine from the molecule CC(C)C[NH+]=C(N)NCC(C(C)C)[NH+]1CCCC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)C[NH+]=C(N)NCC(C(C)C)[NH+]1CCCC1.
|
CC(C)C[NH+]=CNCC(C(C)C)[NH+]1CCCC1
| null |
amine
|
6b4967c0-e7df-4949-b586-27e8b3b8c542
|
delete
|
Please remove a amide from the molecule C=CC(C)(C)C1(CC(=O)[O-])C(=O)N(CC=C(C)C)c2ccccc21.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CC(C)(C)C1(CC(=O)[O-])C(=O)N(CC=C(C)C)c2ccccc21.
|
C=CC(C)(C)C(C(=O)[O-])C(C=C(C)C)c1ccccc1
| null |
amide
|
de91647a-33ca-4350-9b45-40176367f1fa
|
delete
|
Please remove a amide from the molecule CC(=O)N(CC1CCCN1C(=O)Cc1ccon1)C1CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)N(CC1CCCN1C(=O)Cc1ccon1)C1CC1.
|
O=C(Cc1ccon1)N1CCCC1CC1CC1
| null |
amide
|
7490310d-36c7-45e6-b322-9545d4792ae9
|
add
|
Please add a hydroxyl to the molecule C=C(C)C[NH+]1CCN(C(=O)C(C)N2C(=O)c3ccccc3C2=O)CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=C(C)C[NH+]1CCN(C(=O)C(C)N2C(=O)c3ccccc3C2=O)CC1.
|
C=C(C)C[NH+]1CCN(C(=O)C(CO)N2C(=O)c3ccccc3C2=O)CC1
|
hydroxyl
| null |
c5071c57-7f84-4ccd-88c9-004767012597
|
sub
|
Please substitute a halo in the molecule CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(F)cc3Cl)n2C)cc1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(F)cc3Cl)n2C)cc1
|
CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(O)cc3Cl)n2C)cc1
|
hydroxyl
|
halo
|
ff668576-169f-4e65-9830-8a7c187b589d
|
delete
|
Modify the molecule COCCn1ncc(Br)c1C(=O)c1ccc(F)c(OC)c1 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCCn1ncc(Br)c1C(=O)c1ccc(F)c(OC)c1
|
COCCn1ncc(Br)c1C(=O)c1cccc(OC)c1
| null |
halo
|
b993f452-b5d0-4c55-879e-8d138deb399f
|
delete
|
Modify the molecule C=CC([NH+]=C(C(C(=C)C)=C(C=NC)C1CC1)N1CC[NH2+]CC1)=c1ccnc2c1=CC(c1ccccc1OC)=N2 by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CC([NH+]=C(C(C(=C)C)=C(C=NC)C1CC1)N1CC[NH2+]CC1)=c1ccnc2c1=CC(c1ccccc1OC)=N2
|
C=CC(=c1ccnc2c1=CC(c1ccccc1OC)=N2)C(C(C(=C)C)=C(C=NC)C1CC1)N1CC[NH2+]CC1
| null |
amine
|
9924ec76-f12f-4009-a071-8361fceafbf3
|
add
|
Please add a benzene ring to the molecule CCCCC(NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)[NH2+]C)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(C(N)=O)C(C)C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCC(NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)[NH2+]C)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(C(N)=O)C(C)C.
|
CCCCC(NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)([NH2+]C)c1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(C(N)=O)C(C)C
|
benzene
| null |
a930e823-6396-4cad-92c2-091d326e6359
|
delete
|
Modify the molecule CCC1OC(=O)N=C(c2ccccc2)S1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC1OC(=O)N=C(c2ccccc2)S1
|
CCC1OC(=O)N=CS1
| null |
benzene
|
1f28a655-56df-46f8-95e8-523f041a81be
|
sub
|
Please substitute a halo in the molecule COC(=O)C1C2C(=C(C)C[NH+]1C)C(=O)CC(=O)c1cc(Cl)c(Cl)cc12 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)C1C2C(=C(C)C[NH+]1C)C(=O)CC(=O)c1cc(Cl)c(Cl)cc12
|
COC(=O)C1C2C(=C(C)C[NH+]1C)C(=O)CC(=O)c1cc(C#N)c(Cl)cc12
|
nitrile
|
halo
|
0776eed4-56e7-410f-a77a-c9f52c4d0e21
|
add
|
Modify the molecule CC1CCN(c2ccc(NC(=O)C3CCN(C(=O)C=Cc4ccccc4)CC3)cc2)C1 by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CCN(c2ccc(NC(=O)C3CCN(C(=O)C=Cc4ccccc4)CC3)cc2)C1
|
O=C(O)CC1CCN(c2ccc(NC(=O)C3CCN(C(=O)C=Cc4ccccc4)CC3)cc2)C1
|
carboxyl
| null |
f3d10385-7595-43e7-b8dd-34eca996f3ad
|
sub
|
Modify the molecule Cc1ccc2c(NC(C)C)nc(-c3ccccc3O)nc2c1 by substituting a hydroxyl with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc2c(NC(C)C)nc(-c3ccccc3O)nc2c1
|
Cc1ccc2c(NC(C)C)nc(-c3ccccc3Br)nc2c1
|
halo
|
hydroxyl
|
45880238-ca09-4362-a4ab-df1a0464c021
|
add
|
Modify the molecule COC(=O)C(CC(C)C)(C(=O)OC)C1CCCCC1 by adding a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)C(CC(C)C)(C(=O)OC)C1CCCCC1
|
COC(=O)C(CC(C)C)(C(=O)OC)C1CCCC(CC=O)C1
|
aldehyde
| null |
bd04626b-3568-4997-b23f-e37b21441cdb
|
delete
|
Please remove a amine from the molecule CCC(C)Nc1cc(C)nn1C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(C)Nc1cc(C)nn1C.
|
CCC(C)c1cc(C)nn1C
| null |
amine
|
e614ae11-f012-4520-b6c9-228136ffacd4
|
sub
|
Please substitute a halo in the molecule FC(F)(F)c1cccc(Cn2cnc(C[NH2+]C3CC3)c2)c1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
FC(F)(F)c1cccc(Cn2cnc(C[NH2+]C3CC3)c2)c1
|
FC(F)(S)c1cccc(Cn2cnc(C[NH2+]C3CC3)c2)c1
|
thiol
|
halo
|
570260b1-8d45-4c9b-b8d1-ba5735f106bd
|
sub
|
Modify the molecule CCCCC([NH2+]CCc1ccnn1C)c1ccc(F)cc1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCC([NH2+]CCc1ccnn1C)c1ccc(F)cc1
|
CCCCC([NH2+]CCc1ccnn1C)c1ccc(NO2)cc1
|
nitro
|
halo
|
e076313c-a67c-4114-9e15-dee05b00093c
|
delete
|
Please remove a benzene ring from the molecule CCCC(=O)N(Cc1ccc(Cl)cc1)C(C)C(=O)NCc1ccccc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCC(=O)N(Cc1ccc(Cl)cc1)C(C)C(=O)NCc1ccccc1.
|
CCCC(=O)N(Cc1ccc(Cl)cc1)C(C)C(=O)NC
| null |
benzene
|
53911e06-e4af-44ba-8c06-e7fb179a0537
|
sub
|
Modify the molecule Clc1cc(I)cc2c(Br)ccnc12 by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Clc1cc(I)cc2c(Br)ccnc12
|
N#Cc1cc(I)cc2c(Br)ccnc12
|
nitrile
|
halo
|
33c95f80-5c0b-450b-9279-b5e6a50cc2c5
|
delete
|
Modify the molecule CCNC(=[NH+]CC(O)Cc1ccccc1)N1CC[NH+](Cc2ccon2)CC1 by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCNC(=[NH+]CC(O)Cc1ccccc1)N1CC[NH+](Cc2ccon2)CC1
|
CCNC(CC(O)Cc1ccccc1)N1CC[NH+](Cc2ccon2)CC1
| null |
amine
|
8a75ab92-d150-47d6-83da-ed1da8927c32
|
sub
|
Please substitute a halo in the molecule Cc1nc(I)cc2cnccc12 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nc(I)cc2cnccc12
|
Cc1nc(C#N)cc2cnccc12
|
nitrile
|
halo
|
da51774e-9d2a-4999-8d57-cc90006d0a39
|
delete
|
Modify the molecule COc1ccc(NC(=O)CCc2nc(=O)c3ccccc3[nH]2)cc1OC(F)F by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(NC(=O)CCc2nc(=O)c3ccccc3[nH]2)cc1OC(F)F
|
COc1ccc(Cc2nc(=O)c3ccccc3[nH]2)cc1OC(F)F
| null |
amide
|
430c5c0a-c236-4a27-9916-619311556fe6
|
add
|
Modify the molecule CCCC1(CNS(=O)(=O)c2ccccc2F)CC1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCC1(CNS(=O)(=O)c2ccccc2F)CC1
|
CCCC1(CNS(=O)(=O)c2ccccc2F)CC1c1ccccc1
|
benzene
| null |
150ba75f-d4e7-49a8-aed3-0fed3435bed4
|
add
|
Modify the molecule CCCc1nc2c(n1-c1cc(C)ccc1OC)CC[NH2+]C2 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCc1nc2c(n1-c1cc(C)ccc1OC)CC[NH2+]C2
|
CCCc1nc2c(n1-c1cc(C)ccc1OC)C(O)C[NH2+]C2
|
hydroxyl
| null |
a1e65667-264d-4b37-958a-8cbf69946450
|
sub
|
Please substitute a hydroxyl in the molecule C=CCN(Cn1nnc2ccccc21)C(=O)C1N(CCCCO)C(=O)C2C(C(=O)N(CC=C)c3ccccc3)C3(CC)CCC21O3 with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CCN(Cn1nnc2ccccc21)C(=O)C1N(CCCCO)C(=O)C2C(C(=O)N(CC=C)c3ccccc3)C3(CC)CCC21O3
|
C=CCN(Cn1nnc2ccccc21)C(=O)C1N(CCCCF)C(=O)C2C(C(=O)N(CC=C)c3ccccc3)C3(CC)CCC21O3
|
halo
|
hydroxyl
|
69079412-2bb3-4781-a7d5-11472d71bc4f
|
delete
|
Please remove a halo from the molecule COc1c(Cl)cc(C([O-])=C2C(=O)C(=O)N(c3ccccc3C)C2c2ccc(N(C)C)cc2)c(OC)c1Cl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1c(Cl)cc(C([O-])=C2C(=O)C(=O)N(c3ccccc3C)C2c2ccc(N(C)C)cc2)c(OC)c1Cl.
|
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3C)C2c2ccc(N(C)C)cc2)c(OC)c1Cl
| null |
halo
|
9d87eefc-cb4d-48d9-a808-3a15eb4c7ce5
|
delete
|
Please remove a halo from the molecule ClCC(CCOc1cccc(Br)c1)Cc1ccc(Cl)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
ClCC(CCOc1cccc(Br)c1)Cc1ccc(Cl)cc1.
|
CC(CCOc1cccc(Br)c1)Cc1ccc(Cl)cc1
| null |
halo
|
033ebfaf-6c0b-46c9-b618-5d8475fadddc
|
add
|
Modify the molecule CCCCCCCC[Si](F)(F)F by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCCCC[Si](F)(F)F
|
CCC(CCCCC[Si](F)(F)F)C(=O)O
|
carboxyl
| null |
8898d86e-487f-4d29-99a5-6c924a07a103
|
delete
|
Please remove a amine from the molecule Cc1ccc(N=Nc2c3n([nH]c2=O)C(c2ccc(Cl)cc2)C2=C(CCCC2=O)N3)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(N=Nc2c3n([nH]c2=O)C(c2ccc(Cl)cc2)C2=C(CCCC2=O)N3)cc1.
|
Cc1ccc(N=Nc2c3n([nH]c2=O)C(c2ccc(Cl)cc2)C2=C3CCCC2=O)cc1
| null |
amine
|
b255c1cc-0f0f-4197-8b1a-89e76445da1c
|
add
|
Modify the molecule CCOC(=O)c1sc(C(=O)OCC)c(OC(=O)N(C)C)c1C by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)c1sc(C(=O)OCC)c(OC(=O)N(C)C)c1C
|
CCOC(=O)c1sc(C(=O)OC(C)O)c(C)c1OC(=O)N(C)C
|
hydroxyl
| null |
49d8b8fb-7f86-4cbc-8f00-905521a36552
|
delete
|
Modify the molecule O=C1Nc2cccc3c2C1C(c1ccc([N+](=O)[O-])cc1)[NH+](Cc1ccccc1)CC3 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C1Nc2cccc3c2C1C(c1ccc([N+](=O)[O-])cc1)[NH+](Cc1ccccc1)CC3
|
C[NH+]1CCc2cccc3c2C(C(=O)N3)C1c1ccc([N+](=O)[O-])cc1
| null |
benzene
|
e3c8153c-6672-4b45-92d3-7a3f2e0ff796
|
delete
|
Modify the molecule CC1(c2cc(CCO)cc(C(c3cc(CCO)cc(C4(C)CCCCC4)c3O)C3CCSC3)c2O)CCCCC1 by removing a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1(c2cc(CCO)cc(C(c3cc(CCO)cc(C4(C)CCCCC4)c3O)C3CCSC3)c2O)CCCCC1
|
CC1(c2cc(CCO)cc(C(c3cc(CCO)cc(C4(C)CCCCC4)c3)C3CCSC3)c2)CCCCC1
| null |
hydroxyl
|
98569ee7-f51a-4500-a291-6b1083b1913b
|
add
|
Modify the molecule CC(C)C1CCCC(NC(=O)C2CCC[NH2+]C2)C1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)C1CCCC(NC(=O)C2CCC[NH2+]C2)C1
|
CC(CO)C1CCCC(NC(=O)C2CCC[NH2+]C2)C1
|
hydroxyl
| null |
e69d9cc3-c7da-49cb-a52f-d34b0bed15aa
|
delete
|
Modify the molecule C#CC#CC#CCC(CCOCC(CC)NS(=O)(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCC by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C#CC#CC#CCC(CCOCC(CC)NS(=O)(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCC
|
C#CC#CC#CCC(CCOCC(CC)S(=O)(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCC
| null |
amine
|
630f5c93-dd30-4beb-9ff0-f01af7028a51
|
delete
|
Modify the molecule CSCCC(NC(=O)C(CC(N)=O)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)[O-] by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CSCCC(NC(=O)C(CC(N)=O)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)[O-]
|
CSCCC(NC(=O)CNC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)[O-]
| null |
amide
|
00da9e6f-8502-4597-8882-84f06e1c567d
|
sub
|
Please substitute a halo in the molecule COc1ccc(Br)c2[nH]c(C)c(C[NH3+])c12 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(Br)c2[nH]c(C)c(C[NH3+])c12
|
CC(=O)c1ccc(OC)c2c(C[NH3+])c(C)[nH]c12
|
aldehyde
|
halo
|
663b8929-36ab-4d52-ba4b-b777e6c6f947
|
sub
|
Please substitute a nitrile in the molecule CC(C)NC(C)(C#N)C1CC[NH2+]CC1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)NC(C)(C#N)C1CC[NH2+]CC1
|
CC(C)NC(C)([N+](=O)[O-])C1CC[NH2+]CC1
|
nitro
|
nitrile
|
4fe01c3c-11b1-4ea0-9f28-6d678c30724c
|
delete
|
Modify the molecule Cc1cc(-c2cccc(C(=O)N3CC4CCC(C3)C(=O)N4)c2)c(=O)[nH]c1C by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(-c2cccc(C(=O)N3CC4CCC(C3)C(=O)N4)c2)c(=O)[nH]c1C
|
Cc1cc(C(=O)N2CC3CCC(C2)C(=O)N3)c(=O)[nH]c1C
| null |
benzene
|
31f48881-96a0-4e6b-9399-66b8c505c5ab
|
sub
|
Modify the molecule O=S(=O)(NCC(F)(F)CO)c1cc(Cl)c(Br)s1 by substituting a hydroxyl with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=S(=O)(NCC(F)(F)CO)c1cc(Cl)c(Br)s1
|
O=S(=O)(NCC(F)(F)CS)c1cc(Cl)c(Br)s1
|
thiol
|
hydroxyl
|
671e6bc7-7f1d-42c2-98e4-11cdd7975b87
|
delete
|
Please remove a amide from the molecule CCCC(=O)Nc1ccc(C(=O)OCC)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCC(=O)Nc1ccc(C(=O)OCC)cc1.
|
CCOC(=O)c1ccc(CC)cc1
| null |
amide
|
a79ea7a3-6f02-46ab-a5a1-bc1ddda70b21
|
delete
|
Modify the molecule Cc1nc2ccc3cc4ccccc4cc3c2cc1N=Cc1ccc(N(C)C)cc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nc2ccc3cc4ccccc4cc3c2cc1N=Cc1ccc(N(C)C)cc1
|
Cc1nc2ccc3cc4ccccc4cc3c2cc1N=CN(C)C
| null |
benzene
|
b09fd037-80e2-4683-b48b-4ee1900421e4
|
delete
|
Please remove a amide from the molecule CCC(=O)Nc1cccc(C2CC[NH+](CCCC(=O)c3ccc(C)cc3)CC2)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(=O)Nc1cccc(C2CC[NH+](CCCC(=O)c3ccc(C)cc3)CC2)c1.
|
Cc1ccc(C(=O)CCC[NH+]2CCC(c3cccc(C)c3)CC2)cc1
| null |
amide
|
a23e285f-1d99-4a43-9170-99a7126d0f1e
|
sub
|
Modify the molecule Nc1ccc(OS(=O)(=O)C(F)(F)F)cc1C(F)(F)F by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Nc1ccc(OS(=O)(=O)C(F)(F)F)cc1C(F)(F)F
|
N#CC(F)(F)S(=O)(=O)Oc1ccc(N)c(C(F)(F)F)c1
|
nitrile
|
halo
|
cba544fa-317e-4075-b8e6-3e3d58362978
|
add
|
Modify the molecule N#Cc1ccc(=O)[nH]c1C1CCCC1 by adding a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#Cc1ccc(=O)[nH]c1C1CCCC1
|
N#Cc1ccc(=O)[nH]c1C1CCCC1N
|
amine
| null |
50f0bbd9-1461-45b3-885d-172c8dba5534
|
delete
|
Modify the molecule CCOC(=O)c1ccc(NC(=O)CN2C(=O)c3cccnc3Oc3ccc(Cl)cc32)cc1 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)c1ccc(NC(=O)CN2C(=O)c3cccnc3Oc3ccc(Cl)cc32)cc1
|
CCOC(=O)c1ccc(NC(=O)CN2C(=O)c3cccnc3Oc3ccccc32)cc1
| null |
halo
|
cd24dd84-5fb4-4c0f-9d29-5e08a3c2da20
|
delete
|
Please remove a benzene ring from the molecule CC1CC(C)CN(c2ccc(N3C(=S)NC(c4ccccn4)C3c3ccc(-c4ccc(F)cc4)o3)cc2Cl)C1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CC(C)CN(c2ccc(N3C(=S)NC(c4ccccn4)C3c3ccc(-c4ccc(F)cc4)o3)cc2Cl)C1.
|
CC1CC(C)CN(c2ccc(N3C(=S)NC(c4ccccn4)C3c3ccc(F)o3)cc2Cl)C1
| null |
benzene
|
7e56fe7a-7583-4791-9cd8-1c909f0a2761
|
sub
|
Please substitute a halo in the molecule CC[NH2+]C(CC(C)CC(C)(C)C)c1ccc(F)c(C)c1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC[NH2+]C(CC(C)CC(C)(C)C)c1ccc(F)c(C)c1
|
CC[NH2+]C(CC(C)CC(C)(C)C)c1ccc(C(=O)[OH])c(C)c1
|
carboxyl
|
halo
|
8c7848a9-ef47-4be4-9112-3c077a6f3a0e
|
sub
|
Please substitute a halo in the molecule O=C(CSc1nc2ncccc2o1)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(CSc1nc2ncccc2o1)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1
|
N#Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4ncccc4o3)cc2)cc1
|
nitrile
|
halo
|
2d7c81f1-15d6-4230-8552-b4af393cb91c
|
delete
|
Please remove a benzene ring from the molecule C[NH2+]CC1(C[NH+](CCO)Cc2ccccc2)CCOCC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH2+]CC1(C[NH+](CCO)Cc2ccccc2)CCOCC1.
|
C[NH2+]CC1(C[NH+](C)CCO)CCOCC1
| null |
benzene
|
144891e1-ae33-49bc-a675-ca068513b431
|
sub
|
Please substitute a hydroxyl in the molecule CC(O)c1ccc(-c2ccc(C(=O)NCC3(O)CC[NH+](C)CC3)cc2)cc1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(O)c1ccc(-c2ccc(C(=O)NCC3(O)CC[NH+](C)CC3)cc2)cc1
|
CC(C#N)c1ccc(-c2ccc(C(=O)NCC3(O)CC[NH+](C)CC3)cc2)cc1
|
nitrile
|
hydroxyl
|
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