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 |
|---|---|---|---|---|---|---|
9120d739-9432-496f-a473-98552b0ac272
|
sub
|
Please substitute a halo in the molecule O=C([O-])C1Cn2c(cc3c(Br)cc(F)cc32)C1=O with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C([O-])C1Cn2c(cc3c(Br)cc(F)cc32)C1=O
|
O=C([O-])C1Cn2c(cc3c(O)cc(F)cc32)C1=O
|
hydroxyl
|
halo
|
533fd0cf-d9fb-424b-9e83-e7b18b23d3e2
|
sub
|
Please substitute a halo in the molecule COc1ccc(C2CC(=O)N(CC(=O)N(C)c3cccc(F)c3)C2)cc1OC1CCCO1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(C2CC(=O)N(CC(=O)N(C)c3cccc(F)c3)C2)cc1OC1CCCO1
|
COc1ccc(C2CC(=O)N(CC(=O)N(C)c3cccc(C=O)c3)C2)cc1OC1CCCO1
|
aldehyde
|
halo
|
24d6cb33-bd76-463d-b4c9-4284c6640d67
|
sub
|
Please substitute a nitrile in the molecule CNc1nc(C#N)nc2c1ncn2C with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CNc1nc(C#N)nc2c1ncn2C
|
CNc1nc([N+](=O)[O-])nc2c1ncn2C
|
nitro
|
nitrile
|
57c15624-8fbe-4561-91bb-25d992a28913
|
sub
|
Modify the molecule CC1(c2cc(F)ccc2F)NC(=O)N(CC(=O)C23CC4CC(CC(C4)C2)C3)C1=O by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1(c2cc(F)ccc2F)NC(=O)N(CC(=O)C23CC4CC(CC(C4)C2)C3)C1=O
|
CC(=O)c1ccc(F)c(C2(C)NC(=O)N(CC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)c1
|
aldehyde
|
halo
|
4481437c-5afa-4464-b72e-0d36074d18a3
|
sub
|
Please substitute a halo in the molecule Cc1cc(C(=O)NCc2ccc(F)cc2)ccc1NC(=O)C(NC(=O)C1CC[NH+](CC(=O)Nc2ccc(Cl)c(C(=O)N3CCCCC3)c2)CC1)C(C)C with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(C(=O)NCc2ccc(F)cc2)ccc1NC(=O)C(NC(=O)C1CC[NH+](CC(=O)Nc2ccc(Cl)c(C(=O)N3CCCCC3)c2)CC1)C(C)C
|
Cc1cc(C(=O)NCc2ccc(S)cc2)ccc1NC(=O)C(NC(=O)C1CC[NH+](CC(=O)Nc2ccc(Cl)c(C(=O)N3CCCCC3)c2)CC1)C(C)C
|
thiol
|
halo
|
9286835d-3133-4ce2-87b2-e9b2f30b9c31
|
sub
|
Please substitute a halo in the molecule CCCCN(CC(=O)Nc1cccc(Cl)c1Cl)C(C)=O with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCN(CC(=O)Nc1cccc(Cl)c1Cl)C(C)=O
|
CCCCN(CC(=O)Nc1cccc(C(=O)O)c1Cl)C(C)=O
|
carboxyl
|
halo
|
129d75d2-7315-4c78-9e29-cbaed774333d
|
sub
|
Modify the molecule COc1cc(F)ccc1C[NH+]1C2CCC1C1C[NH2+]CC12 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(F)ccc1C[NH+]1C2CCC1C1C[NH2+]CC12
|
COc1cc([N+](=O)[O-])ccc1C[NH+]1C2CCC1C1C[NH2+]CC12
|
nitro
|
halo
|
31f72b41-2d15-4024-94c6-ca583bc08816
|
sub
|
Please substitute a halo in the molecule CS(=O)(=O)N(c1cccc(C(=O)Nc2ncccn2)c1)C1C[NH+](C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CS(=O)(=O)N(c1cccc(C(=O)Nc2ncccn2)c1)C1C[NH+](C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
|
CS(=O)(=O)N(c1cccc(C(=O)Nc2ncccn2)c1)C1C[NH+](C(c2ccc(Cl)cc2)c2ccc(NO)cc2)C1
|
nitro
|
halo
|
357ab758-b8cf-4236-ab2b-acf11511b1a3
|
sub
|
Please substitute a halo in the molecule COc1ccc(CCCNC(=O)c2cc3ccc(F)cc3nc2Cl)cc1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(CCCNC(=O)c2cc3ccc(F)cc3nc2Cl)cc1
|
COc1ccc(CCCNC(=O)c2cc3ccc(O)cc3nc2Cl)cc1
|
hydroxyl
|
halo
|
871b0d0b-4a23-48a7-9828-2e1dcd96684e
|
sub
|
Please substitute a hydroxyl in the molecule CC(C)(CO)CC=Cc1cc(O)cc(-c2ccccc2-c2cc(O)cc(C=CCC(C)(C)CO)c2O)c1O with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(CO)CC=Cc1cc(O)cc(-c2ccccc2-c2cc(O)cc(C=CCC(C)(C)CO)c2O)c1O
|
CC(=O)CC(C)(C)CC=Cc1cc(O)cc(-c2ccccc2-c2cc(O)cc(C=CCC(C)(C)CO)c2O)c1O
|
aldehyde
|
hydroxyl
|
1dd4b3ce-48c5-47c5-a4e2-df4d1c1b5ac2
|
sub
|
Please substitute a halo in the molecule Cc1cc(Br)cc(NS(=O)(=O)c2cc(CO)ccc2Br)c1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(Br)cc(NS(=O)(=O)c2cc(CO)ccc2Br)c1
|
Cc1cc(NS(=O)(=O)c2cc(CO)ccc2Br)cc(C(=O)O)c1
|
carboxyl
|
halo
|
d75a6662-349b-47e6-9d66-a5de6ce71b44
|
sub
|
Please substitute a nitro in the molecule CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCc2cccc([N+](=O)[O-])c2)c1 with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCc2cccc([N+](=O)[O-])c2)c1
|
CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCc2cccc(I)c2)c1
|
halo
|
nitro
|
3adfaabd-b64d-4bb2-b07b-457ba6334e01
|
sub
|
Modify the molecule C=C(Nc1c(C=N)nc(Nc2ccc(F)cc2F)n1C1CCC(O)CC1)[NH2+]C(C)(C)C by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=C(Nc1c(C=N)nc(Nc2ccc(F)cc2F)n1C1CCC(O)CC1)[NH2+]C(C)(C)C
|
CC(=O)c1ccc(Nc2nc(C=N)c(NC(=C)[NH2+]C(C)(C)C)n2C2CCC(O)CC2)c(F)c1
|
aldehyde
|
halo
|
c260ddd8-300d-4210-b0fe-3efbddc78175
|
sub
|
Modify the molecule Cc1nc2ccc(Oc3ccc4c(CO)c(C(=O)NCC(=O)[O-])ncc4c3)cc2o1 by substituting a hydroxyl with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nc2ccc(Oc3ccc4c(CO)c(C(=O)NCC(=O)[O-])ncc4c3)cc2o1
|
Cc1nc2ccc(Oc3ccc4c(CC(=O)[OH])c(C(=O)NCC(=O)[O-])ncc4c3)cc2o1
|
carboxyl
|
hydroxyl
|
c19de274-0c0e-46b7-af8a-43ae06674f36
|
sub
|
Please substitute a halo in the molecule CC(C)C(NC(=O)NCc1ccc(Br)cc1)C(=O)[O-] with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)C(NC(=O)NCc1ccc(Br)cc1)C(=O)[O-]
|
CC(C)C(NC(=O)NCc1ccc(C(=O)[OH])cc1)C(=O)[O-]
|
carboxyl
|
halo
|
5709a76c-b97d-4e0f-82fc-9f53429fbe3b
|
sub
|
Please substitute a halo in the molecule C=CCOc1ccc(-c2nnc(N(CCCC)C(=O)c3ccccc3Cl)s2)cc1C(F)(F)F with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CCOc1ccc(-c2nnc(N(CCCC)C(=O)c3ccccc3Cl)s2)cc1C(F)(F)F
|
C=CCOc1ccc(-c2nnc(N(CCCC)C(=O)c3ccccc3C(=O)[OH])s2)cc1C(F)(F)F
|
carboxyl
|
halo
|
7a03e687-db24-4d64-9546-90915b7ebee4
|
sub
|
Please substitute a hydroxyl in the molecule O[P+](O)(O)CCc1nc2ccccc2[nH]1 with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O[P+](O)(O)CCc1nc2ccccc2[nH]1
|
O[P+](O)(F)CCc1nc2ccccc2[nH]1
|
halo
|
hydroxyl
|
838ec77d-e862-48e0-95c3-944242721f46
|
sub
|
Please substitute a halo in the molecule OCc1c(F)cncc1-c1ccc(C(F)(F)F)cc1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
OCc1c(F)cncc1-c1ccc(C(F)(F)F)cc1
|
O=Cc1ccncc(-c2ccc(C(F)(F)F)cc2)c1O
|
aldehyde
|
halo
|
42458139-45e9-4e8b-a1a3-901a46eb8404
|
sub
|
Modify the molecule C[NH+]=C(NCc1cccc(C(N)=O)c1)NC1CCN(c2ncccc2Cl)C1 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+]=C(NCc1cccc(C(N)=O)c1)NC1CCN(c2ncccc2Cl)C1
|
C[NH+]=C(NCc1cccc(C(N)=O)c1)NC1CCN(c2ncccc2O)C1
|
hydroxyl
|
halo
|
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
|
50f58328-5a4f-4bb1-931b-c0fc6dc36880
|
sub
|
Modify the molecule CC(C)(C)c1cc(SC(=O)CCC(=O)N(c2ccccc2)c2ccc(Nc3ccc(N(C(=O)CCC(O)Sc4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c4ccccc4)cc3)cc2)cc(C(C)(C)C)c1O by substituting a hydroxyl with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)c1cc(SC(=O)CCC(=O)N(c2ccccc2)c2ccc(Nc3ccc(N(C(=O)CCC(O)Sc4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c4ccccc4)cc3)cc2)cc(C(C)(C)C)c1O
|
CC(C)(C)c1cc(SC(=O)CCC(=O)N(c2ccccc2)c2ccc(Nc3ccc(N(C(=O)CCC(NO)Sc4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c4ccccc4)cc3)cc2)cc(C(C)(C)C)c1O
|
nitro
|
hydroxyl
|
67fd5856-536e-430b-9f32-e07d46565b87
|
sub
|
Please substitute a hydroxyl in the molecule CCCCCCCCCC(=O)NC1C(OC2C(CO)OC(O)C([NH3+])C2O)OC(CO)C(OC2OC(CO)C(O)C(O)C2[NH3+])C1O with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCCCCCC(=O)NC1C(OC2C(CO)OC(O)C([NH3+])C2O)OC(CO)C(OC2OC(CO)C(O)C(O)C2[NH3+])C1O
|
CCCCCCCCCC(=O)NC1C(OC2C(CS)OC(O)C([NH3+])C2O)OC(CO)C(OC2OC(CO)C(O)C(O)C2[NH3+])C1O
|
thiol
|
hydroxyl
|
647b420b-be2c-4592-a736-ebea756ff97a
|
sub
|
Modify the molecule Cc1c(NC(=O)C[NH+]2CCC(C(=O)Nc3cccc(C(=O)Nc4cccc(F)c4)c3C)CC2)cccc1C(N)=O by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1c(NC(=O)C[NH+]2CCC(C(=O)Nc3cccc(C(=O)Nc4cccc(F)c4)c3C)CC2)cccc1C(N)=O
|
Cc1c(NC(=O)C[NH+]2CCC(C(=O)Nc3cccc(C(=O)Nc4cccc(O)c4)c3C)CC2)cccc1C(N)=O
|
hydroxyl
|
halo
|
bd8376f3-15be-43c9-9967-a60101a5a563
|
sub
|
Modify the molecule O=C(Cc1c(F)cccc1F)Nc1ccc(Br)c(Cl)c1 by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Cc1c(F)cccc1F)Nc1ccc(Br)c(Cl)c1
|
N#Cc1cccc(F)c1CC(=O)Nc1ccc(Br)c(Cl)c1
|
nitrile
|
halo
|
3b7a6d07-aa99-4e3d-933a-6ee556fafb4b
|
sub
|
Please substitute a halo in the molecule Cc1cccc(C2C(=C([O-])c3ccncc3)C(=O)C(=O)N2Cc2ccc(F)cc2)c1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cccc(C2C(=C([O-])c3ccncc3)C(=O)C(=O)N2Cc2ccc(F)cc2)c1
|
Cc1cccc(C2C(=C([O-])c3ccncc3)C(=O)C(=O)N2Cc2ccc(C(=O)[OH])cc2)c1
|
carboxyl
|
halo
|
e5066c30-f312-43cd-b0b8-4be9b6ce358a
|
sub
|
Please substitute a halo in the molecule C[NH+](C)CCOc1ccc(NC(=O)CC([NH3+])c2ccccc2)cc1Cl with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+](C)CCOc1ccc(NC(=O)CC([NH3+])c2ccccc2)cc1Cl
|
C[NH+](C)CCOc1ccc(NC(=O)CC([NH3+])c2ccccc2)cc1O
|
hydroxyl
|
halo
|
cf8d8539-7ffd-4559-807e-4cee23d52971
|
sub
|
Please substitute a halo in the molecule COC(=O)Cc1[nH]n(-c2ccc(F)cc2Cl)c(=O)c1C(CCl)=NCc1ccccc1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)Cc1[nH]n(-c2ccc(F)cc2Cl)c(=O)c1C(CCl)=NCc1ccccc1
|
COC(=O)Cc1[nH]n(-c2ccc(O)cc2Cl)c(=O)c1C(CCl)=NCc1ccccc1
|
hydroxyl
|
halo
|
8d3c25d5-e07f-4f89-8a27-4238621f3110
|
sub
|
Modify the molecule Clc1ccccc1C1=NCCNc2ccccc21 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Clc1ccccc1C1=NCCNc2ccccc21
|
Oc1ccccc1C1=NCCNc2ccccc21
|
hydroxyl
|
halo
|
c899da08-8a59-4242-9cbc-6a4a3bb68472
|
sub
|
Please substitute a halo in the molecule COCC(NC(=O)C1CCC1)c1cccc(C(F)(F)F)c1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCC(NC(=O)C1CCC1)c1cccc(C(F)(F)F)c1
|
COCC(NC(=O)C1CCC1)c1cccc(C(F)(F)C#N)c1
|
nitrile
|
halo
|
afa7bf72-efbf-46bf-b723-95aa82d0e534
|
sub
|
Please substitute a halo in the molecule CN(C(=O)CCOCC(F)F)c1ccc(C[NH3+])cc1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN(C(=O)CCOCC(F)F)c1ccc(C[NH3+])cc1
|
CN(C(=O)CCOCC=O)c1ccc(C[NH3+])cc1
|
aldehyde
|
halo
|
023f2fac-4703-4e73-bb67-b5381974bacf
|
sub
|
Please substitute a halo in the molecule CCC[NH2+]C(CCC)Cc1c(Br)c(CC)nn1C with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC[NH2+]C(CCC)Cc1c(Br)c(CC)nn1C
|
CCC[NH2+]C(CCC)Cc1c(C(=O)[OH])c(CC)nn1C
|
carboxyl
|
halo
|
017bdeef-f7c3-4c72-a469-bbe6ecfb9083
|
sub
|
Modify the molecule Cc1cccnc1N1C2CCC1CC(Br)C2 by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cccnc1N1C2CCC1CC(Br)C2
|
Cc1cccnc1N1C2CCC1CC(S)C2
|
thiol
|
halo
|
5bf7e5a5-ac2e-4de3-933d-c471582fd8bc
|
sub
|
Modify the molecule CC(C)C(O)CCNC(=O)c1cccc2cc[nH]c12 by substituting a hydroxyl with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)C(O)CCNC(=O)c1cccc2cc[nH]c12
|
CC(C)C(CCNC(=O)c1cccc2cc[nH]c12)C(=O)O
|
carboxyl
|
hydroxyl
|
c98e75ef-8a4a-4733-a7fd-92f6d789d7c8
|
sub
|
Please substitute a halo in the molecule Cc1nc(C2CCN(C(=O)c3ccccn3)CC2)ncc1C(=O)Nc1ccc(F)cc1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nc(C2CCN(C(=O)c3ccccn3)CC2)ncc1C(=O)Nc1ccc(F)cc1
|
C(=O)c1nc(C2CCN(C(=O)c3ccccn3)CC2)ncc1C(=O)Nc1ccccc1
|
aldehyde
|
halo
|
31fbb04e-7d24-423f-be2a-258d818203f8
|
sub
|
Please substitute a halo in the molecule Cc1ccc(C2CS(=O)CCC(C)N2)cc1F with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C2CS(=O)CCC(C)N2)cc1F
|
Cc1ccc(C2CS(=O)CCC(C)N2)cc1O
|
hydroxyl
|
halo
|
80350724-d71e-4ae4-a79e-1ffdb81a3e6d
|
sub
|
Modify the molecule CC1=C(C(=O)Nc2ccc(F)cc2)C(c2ccco2)c2cn[nH]c2N1 by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1=C(C(=O)Nc2ccc(F)cc2)C(c2ccco2)c2cn[nH]c2N1
|
CC1=C(C(=O)Nc2ccc(S)cc2)C(c2ccco2)c2cn[nH]c2N1
|
thiol
|
halo
|
1bebf9fe-f657-4b87-87ae-90fce36ea6ce
|
sub
|
Modify the molecule Cc1c(C#N)cccc1-c1cc(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c(-c2cccc(C#N)c2C)cc1-n1c2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21 by substituting a nitrile with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1c(C#N)cccc1-c1cc(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c(-c2cccc(C#N)c2C)cc1-n1c2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21
|
Cc1c([N+](=O)[O-])cccc1-c1cc(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c(-c2cccc([N+](=O)[O-])c2C)cc1-n1c2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21
|
nitro
|
nitrile
|
d03d2051-fb2f-44c6-973c-9c3ad714c9a8
|
sub
|
Modify the molecule C[NH2+]Cc1ccc(S(=O)(=O)Nc2ncc(Br)cc2C)o1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH2+]Cc1ccc(S(=O)(=O)Nc2ncc(Br)cc2C)o1
|
C[NH2+]Cc1ccc(S(=O)(=O)Nc2ncc(NO)cc2C)o1
|
nitro
|
halo
|
3808fbad-fa24-4986-bb40-72a55d6b64ac
|
sub
|
Modify the molecule CCOC(=O)c1cc(NC(=O)N2CCC(C(=O)[O-])C2)c(F)cc1C by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)c1cc(NC(=O)N2CCC(C(=O)[O-])C2)c(F)cc1C
|
CCOC(=O)c1cc(NC(=O)N2CCC(C(=O)[O-])C2)c(S)cc1C
|
thiol
|
halo
|
3a0bd848-135d-4b31-8e78-596f3726b1f6
|
sub
|
Please substitute a hydroxyl in the molecule Nc1ccc(NCC(O)CO)cc1-c1ccco1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Nc1ccc(NCC(O)CO)cc1-c1ccco1
|
Nc1ccc(NCC(CO)C(=O)O)cc1-c1ccco1
|
carboxyl
|
hydroxyl
|
63483d33-5dbe-4765-acda-004a2808f7a9
|
sub
|
Please substitute a halo in the molecule CC(=O)SI with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)SI
|
CC(=O)SNO
|
nitro
|
halo
|
cabf3842-a815-43a3-a431-5bd817ef69b1
|
sub
|
Please substitute a halo in the molecule CC(C[NH+]1CCCCC1)n1c(CCl)nc2cc(Cl)cnc21 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C[NH+]1CCCCC1)n1c(CCl)nc2cc(Cl)cnc21
|
CC(C[NH+]1CCCCC1)n1c(CC(=O)[OH])nc2cc(Cl)cnc21
|
carboxyl
|
halo
|
3b67b02e-b9f6-456f-b0e6-28c9507fefbb
|
sub
|
Please substitute a nitro in the molecule COc1ccc(-n2c(SCc3ccc(C(N)=O)cc3[N+](=O)[O-])nc3ccccc32)cc1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(-n2c(SCc3ccc(C(N)=O)cc3[N+](=O)[O-])nc3ccccc32)cc1
|
COc1ccc(-n2c(SCc3ccc(C(N)=O)cc3[SH]=O)nc3ccccc32)cc1
|
thiol
|
nitro
|
ae3483a1-9b69-4154-bf8b-7ef1a3da9af8
|
sub
|
Please substitute a halo in the molecule [NH3+]CCN(CCc1ccccc1)S(=O)(=O)c1ccc(F)c(F)c1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
[NH3+]CCN(CCc1ccccc1)S(=O)(=O)c1ccc(F)c(F)c1
|
[NH3+]CCN(CCc1ccccc1)S(=O)(=O)c1ccc(S)c(F)c1
|
thiol
|
halo
|
ccd74b09-cfec-4b55-ba5d-56089286ca70
|
sub
|
Modify the molecule Oc1cccc(-c2nc(-c3cc(Cl)cc(Cl)c3)no2)c1O by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Oc1cccc(-c2nc(-c3cc(Cl)cc(Cl)c3)no2)c1O
|
Oc1c([N+](=O)[O-])ccc(-c2nc(-c3ccccc3)no2)c1O
|
nitro
|
halo
|
eee2c188-8bca-49fe-b164-9387f36cca40
|
sub
|
Please substitute a halo in the molecule Cc1ccc(NCc2ccc(-c3ccc(Cl)cc3)o2)cc1Cl with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(NCc2ccc(-c3ccc(Cl)cc3)o2)cc1Cl
|
Cc1ccc(NCc2ccc(-c3ccc(O)cc3)o2)cc1Cl
|
hydroxyl
|
halo
|
4ff76431-ebb6-4129-b690-62754a28e96e
|
sub
|
Modify the molecule CC(C)n1cc(C2CN(S(=O)(=O)c3ccc4c(c3)COC4)CC2CO)cn1 by substituting a hydroxyl with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)n1cc(C2CN(S(=O)(=O)c3ccc4c(c3)COC4)CC2CO)cn1
|
CC(C)n1cc(C2CN(S(=O)(=O)c3ccc4c(c3)COC4)CC2C(=O))cn1
|
aldehyde
|
hydroxyl
|
d87e3577-863b-4a09-beef-39906f360c97
|
sub
|
Please substitute a halo in the molecule CCCOc1ccc(C[NH+]=C(NCC)NCC2CC[NH+](C3CC3)C2)c(OC(F)F)c1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCOc1ccc(C[NH+]=C(NCC)NCC2CC[NH+](C3CC3)C2)c(OC(F)F)c1
|
CC(=O)C(F)Oc1cc(OCCC)ccc1C[NH+]=C(NCC)NCC1CC[NH+](C2CC2)C1
|
aldehyde
|
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
|
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
|
ea87d1ce-54fb-4b3a-9bf8-cfd305910650
|
sub
|
Modify the molecule CC[NH+](C)CCNc1nn(C)cc1[N+](=O)[O-] by substituting a nitro with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC[NH+](C)CCNc1nn(C)cc1[N+](=O)[O-]
|
CC[NH+](C)CCNc1nn(C)cc1[SH]=O
|
thiol
|
nitro
|
c1d74f81-1e91-4f61-92c5-d0b40ab29610
|
sub
|
Modify the molecule NC(=O)c1c(C(F)(F)F)cc(-c2ccccc2)[nH]c1=O by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NC(=O)c1c(C(F)(F)F)cc(-c2ccccc2)[nH]c1=O
|
NC(=O)c1C(=O)cc(-c2ccccc2)[nH]c1=O
|
aldehyde
|
halo
|
8b2edf28-1b5d-4bc0-b4e0-17f288182e85
|
sub
|
Please substitute a halo in the molecule CC(C)(C)COc1ccc(Br)cc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)COc1ccc(Br)cc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O
|
CC(C)(C)COc1ccc(NO)cc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O
|
nitro
|
halo
|
d57517eb-f3f2-4189-a780-dbb76a1a2601
|
sub
|
Please substitute a halo in the molecule C[NH2+]CCc1[nH]c2nc3c(C)cc(C)cc3n2c1Br with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH2+]CCc1[nH]c2nc3c(C)cc(C)cc3n2c1Br
|
C[NH2+]CCc1[nH]c2nc3c(C)cc(C)cc3n2c1S
|
thiol
|
halo
|
94605f7c-6cf2-4451-bb88-ce111cc91aef
|
sub
|
Please substitute a halo in the molecule CC[NH2+]C(Cc1cccc(F)c1)c1ccccc1OC with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC[NH2+]C(Cc1cccc(F)c1)c1ccccc1OC
|
CC[NH2+]C(Cc1cccc(C#N)c1)c1ccccc1OC
|
nitrile
|
halo
|
d102d0ca-6193-4d47-951f-0eb0867d73bd
|
sub
|
Please substitute a halo in the molecule O=C(C=Cc1ccc(Cl)cc1Cl)NCc1ccc(N2CCCC2=O)cc1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(C=Cc1ccc(Cl)cc1Cl)NCc1ccc(N2CCCC2=O)cc1
|
O=C(C=Cc1ccc([N+](=O)[O-])cc1)NCc1ccc(N2CCCC2=O)cc1
|
nitro
|
halo
|
00f98d8c-813f-45b1-af47-76caee10f1e0
|
sub
|
Modify the molecule C[NH2+]Cc1cc(F)c(C)c(S(=O)(=O)N2CCC(C)CC2)c1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH2+]Cc1cc(F)c(C)c(S(=O)(=O)N2CCC(C)CC2)c1
|
C[NH2+]Cc1cc(C(=O)[OH])c(C)c(S(=O)(=O)N2CCC(C)CC2)c1
|
carboxyl
|
halo
|
829b1602-c46d-4e3d-a546-745f728051c3
|
sub
|
Please substitute a halo in the molecule Cn1c(-c2ccncc2)nc(C(=O)NCc2ccc(Cl)c(Cl)c2)c([O-])c1=O with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cn1c(-c2ccncc2)nc(C(=O)NCc2ccc(Cl)c(Cl)c2)c([O-])c1=O
|
Cn1c(-c2ccncc2)nc(C(=O)NCc2ccc(O)c(Cl)c2)c([O-])c1=O
|
hydroxyl
|
halo
|
d2d5277b-14d4-43e6-a2b5-28263e66c775
|
sub
|
Please substitute a halo in the molecule O=C1c2cc(Cl)ccc2-c2ccc(N=Cc3ccc(Cl)cc3Cl)cc21 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C1c2cc(Cl)ccc2-c2ccc(N=Cc3ccc(Cl)cc3Cl)cc21
|
O=C1c2cc(NO2)ccc2-c2ccc(N=Cc3ccccc3)cc21
|
nitro
|
halo
|
fc419e80-4226-4177-a896-0bf05518630e
|
sub
|
Please substitute a halo in the molecule CNc1nc(N(C)Cc2ccccc2OC)c(Cl)cc1Cl with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CNc1nc(N(C)Cc2ccccc2OC)c(Cl)cc1Cl
|
CNc1nc(N(C)Cc2ccccc2OC)c(C#N)cc1Cl
|
nitrile
|
halo
|
fc0f12c4-06f8-4758-af91-b02efd440553
|
sub
|
Please substitute a nitrile in the molecule CCOc1ccc(-c2c(C)c(-c3ccc(C)cc3)nc(N)c2C#N)cc1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1ccc(-c2c(C)c(-c3ccc(C)cc3)nc(N)c2C#N)cc1
|
CC(=O)c1c(N)nc(-c2ccc(C)cc2)c(C)c1-c1ccc(OCC)cc1
|
aldehyde
|
nitrile
|
c0df3940-0f80-48ad-ba9b-4d43f596dbda
|
sub
|
Please substitute a hydroxyl in the molecule CCCC1(C)C(O)CCC1CCc1ccc(O)cc1F with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCC1(C)C(O)CCC1CCc1ccc(O)cc1F
|
CCCC1(C)C(CCC1CCc1ccc(O)cc1F)CC(=O)
|
aldehyde
|
hydroxyl
|
2d9b9a82-8fd8-4639-9c60-05973ae2e3bc
|
sub
|
Modify the molecule CCOc1cc(C2C(c3cccs3)=C(O)C(=O)N2c2ccccc2OC)ccc1O by substituting a hydroxyl with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1cc(C2C(c3cccs3)=C(O)C(=O)N2c2ccccc2OC)ccc1O
|
CCOc1cc(C2C(c3cccs3)=C(C#N)C(=O)N2c2ccccc2OC)ccc1O
|
nitrile
|
hydroxyl
|
e819cf55-e87f-4daa-8203-e8dba1a87bc3
|
sub
|
Modify the molecule C=[N+](CCCCCCCCCCCCCCCCCC)CC(=O)OC(CCCCC)C(O)CC=CCC(=O)OC(COC(=O)CC=CCC(O)C(CCCCC)OC(C)=O)COC(=O)CC=CCC(O)C(CCCCC)OC(=O)C[N+](C)(C)CCCCCCCCCCCCCCCCCC by substituting a hydroxyl with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=[N+](CCCCCCCCCCCCCCCCCC)CC(=O)OC(CCCCC)C(O)CC=CCC(=O)OC(COC(=O)CC=CCC(O)C(CCCCC)OC(C)=O)COC(=O)CC=CCC(O)C(CCCCC)OC(=O)C[N+](C)(C)CCCCCCCCCCCCCCCCCC
|
C=[N+](CCCCCCCCCCCCCCCCCC)CC(=O)OC(CCCCC)C(S)CC=CCC(=O)OC(COC(=O)CC=CCC(O)C(CCCCC)OC(C)=O)COC(=O)CC=CCC(O)C(CCCCC)OC(=O)C[N+](C)(C)CCCCCCCCCCCCCCCCCC
|
thiol
|
hydroxyl
|
a241c464-f333-4ad5-b0b4-a6400df21cd6
|
sub
|
Modify the molecule C[NH+](CCSc1ccc(F)cc1)C1CCC(c2ccc3[nH]c(=O)oc3c2)CC1 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+](CCSc1ccc(F)cc1)C1CCC(c2ccc3[nH]c(=O)oc3c2)CC1
|
C[NH+](CCSc1ccc(O)cc1)C1CCC(c2ccc3[nH]c(=O)oc3c2)CC1
|
hydroxyl
|
halo
|
e5bd5959-824b-4bbd-b5ec-492f631a165b
|
sub
|
Please substitute a halo in the molecule [NH3+]C(Cc1ccncc1Cl)c1ccc(I)c(Cl)c1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
[NH3+]C(Cc1ccncc1Cl)c1ccc(I)c(Cl)c1
|
[NH3+]C(Cc1ccncc1C(=O)O)c1ccc(I)c(Cl)c1
|
carboxyl
|
halo
|
c758742c-db49-4a7e-866a-c838d43aa206
|
sub
|
Please substitute a halo in the molecule NC(=O)C1CCCN1c1ccc(I)cc1N with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NC(=O)C1CCCN1c1ccc(I)cc1N
|
NC(=O)C1CCCN1c1ccc(NO)cc1N
|
nitro
|
halo
|
c66e21bf-4766-4108-a163-576455f44bb5
|
sub
|
Modify the molecule O=C(C(C(F)(F)F)C(F)(F)F)N1CCC(Cl)C1 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(C(C(F)(F)F)C(F)(F)F)N1CCC(Cl)C1
|
O=C(C(C(O)(F)F)C(F)(F)F)N1CCC(Cl)C1
|
hydroxyl
|
halo
|
193b2904-6865-4573-8f2e-d011eaabc978
|
sub
|
Please substitute a halo in the molecule CCc1ccc(-c2nc(CC(=O)Nc3cc(N4CCCC4=O)ccc3Cl)cs2)cc1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1ccc(-c2nc(CC(=O)Nc3cc(N4CCCC4=O)ccc3Cl)cs2)cc1
|
CCc1ccc(-c2nc(CC(=O)Nc3cc(N4CCCC4=O)ccc3O)cs2)cc1
|
hydroxyl
|
halo
|
04a1512a-3b0f-46ff-9ffc-d4fe53f5295e
|
sub
|
Modify the molecule COc1cc(O)c(C(CC[NH+]2CCCC(C)C2)c2ccc3c(c2)OCO3)c(OC)c1 by substituting a hydroxyl with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(O)c(C(CC[NH+]2CCCC(C)C2)c2ccc3c(c2)OCO3)c(OC)c1
|
COc1cc(NO)c(C(CC[NH+]2CCCC(C)C2)c2ccc3c(c2)OCO3)c(OC)c1
|
nitro
|
hydroxyl
|
3d5087e0-8e23-4b09-80ab-19bf21300561
|
sub
|
Please substitute a halo in the molecule COc1cnn(C)c1C(Cc1ccc(Cl)cc1Cl)NN with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cnn(C)c1C(Cc1ccc(Cl)cc1Cl)NN
|
COc1cnn(C)c1C(Cc1ccc(C(=O)O)cc1Cl)NN
|
carboxyl
|
halo
|
78a37b40-9386-4c64-b76e-77261ff76e30
|
sub
|
Modify the molecule O=C1CN(c2ccccc2F)C([NH2+]CCN2CCCCC2)=C1c1nc(=O)c2ccc(Br)cc2[nH]1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C1CN(c2ccccc2F)C([NH2+]CCN2CCCCC2)=C1c1nc(=O)c2ccc(Br)cc2[nH]1
|
ONc1ccccc1N1CC(=O)C(c2nc(=O)c3ccc(Br)cc3[nH]2)=C1[NH2+]CCN1CCCCC1
|
nitro
|
halo
|
069e9da0-ee52-4d42-a503-9888efba2fcc
|
sub
|
Modify the molecule COc1ncc(-c2cncc(Nc3ccc(C#N)cc3)c2)c(OC)n1 by substituting a nitrile with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ncc(-c2cncc(Nc3ccc(C#N)cc3)c2)c(OC)n1
|
COc1ncc(-c2cncc(Nc3ccc(S)cc3)c2)c(OC)n1
|
thiol
|
nitrile
|
6d0111ab-516c-4655-9852-09d180d4843e
|
sub
|
Please substitute a hydroxyl in the molecule CC(C)COC(=O)NC(C)(C)CCO with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)COC(=O)NC(C)(C)CCO
|
CC(=O)CCC(C)(C)NC(=O)OCC(C)C
|
aldehyde
|
hydroxyl
|
ebefcf1d-19c6-4547-bb9e-5cb802c0aa20
|
sub
|
Modify the molecule [C-]#[N+]c1c(F)ccc(C2C[NH+]3CCN(C(=O)Cc4ccc(-n5cnnn5)nn4)CC3CO2)c1C by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
[C-]#[N+]c1c(F)ccc(C2C[NH+]3CCN(C(=O)Cc4ccc(-n5cnnn5)nn4)CC3CO2)c1C
|
[C-]#[N+]c1c(O)ccc(C2C[NH+]3CCN(C(=O)Cc4ccc(-n5cnnn5)nn4)CC3CO2)c1C
|
hydroxyl
|
halo
|
8cf84d2a-f428-4ae4-8e45-13ebbf153cd2
|
sub
|
Please substitute a nitrile in the molecule COC(=O)c1cc([O-])c(C(F)(F)F)c(C#N)c1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)c1cc([O-])c(C(F)(F)F)c(C#N)c1
|
COC(=O)c1cc([O-])c(C(F)(F)F)c(O)c1
|
hydroxyl
|
nitrile
|
36708de8-96f0-4542-95d0-241a328383d7
|
sub
|
Modify the molecule C[NH+](C)CCN(CC(=O)[O-])C(=O)c1sccc1Cl by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+](C)CCN(CC(=O)[O-])C(=O)c1sccc1Cl
|
C[NH+](C)CCN(CC(=O)[O-])C(=O)c1sccc1C#N
|
nitrile
|
halo
|
8c94cb15-efc8-47b9-87b2-4169658d211f
|
sub
|
Modify the molecule COc1cc(-c2nc(Br)cc(Br)n2)sn1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(-c2nc(Br)cc(Br)n2)sn1
|
COc1cc(-c2nc(Br)cc(NO2)n2)sn1
|
nitro
|
halo
|
0e01de2a-afae-42d1-b20c-062d12a77c9d
|
sub
|
Please substitute a halo in the molecule CCCN(C(=O)c1ccc(F)cc1C)C(C)C with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCN(C(=O)c1ccc(F)cc1C)C(C)C
|
CCCN(C(=O)c1ccc([N+](=O)[O-])cc1C)C(C)C
|
nitro
|
halo
|
e89ceefa-0ad5-4dda-a27b-be4a94290e91
|
sub
|
Please substitute a halo in the molecule COc1ccc(Cl)c(S(=O)(=O)N2CCCCC2C(=O)[O-])c1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(Cl)c(S(=O)(=O)N2CCCCC2C(=O)[O-])c1
|
COc1ccc(C(=O)O)c(S(=O)(=O)N2CCCCC2C(=O)[O-])c1
|
carboxyl
|
halo
|
7181c738-5d77-411e-8bcd-a943e1395143
|
sub
|
Please substitute a hydroxyl in the molecule NS(=O)(=O)Oc1ccc2c(c1)cc(O)c1ccccc12 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NS(=O)(=O)Oc1ccc2c(c1)cc(O)c1ccccc12
|
N#Cc1cc2cc(OS(N)(=O)=O)ccc2c2ccccc12
|
nitrile
|
hydroxyl
|
24eb5843-ac3f-439c-bafb-9c117ed70861
|
sub
|
Please substitute a hydroxyl in the molecule CC(=O)C(NP(=O)(OCC1OC(n2ccc(N)nc2=O)C(C)(F)C1O)Pc1ccccc1)C(C)C with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)C(NP(=O)(OCC1OC(n2ccc(N)nc2=O)C(C)(F)C1O)Pc1ccccc1)C(C)C
|
CC(=O)C(NP(=O)(OCC1OC(n2ccc(N)nc2=O)C(C)(F)C1C(=O)O)Pc1ccccc1)C(C)C
|
carboxyl
|
hydroxyl
|
9639e545-0c39-4e3b-8326-2b2e6c3eb0d2
|
sub
|
Please substitute a halo in the molecule C#CCN(C)C(=O)c1csc(Cl)c1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C#CCN(C)C(=O)c1csc(Cl)c1
|
CC(=O)c1cc(C(=O)N(C)CC#C)cs1
|
aldehyde
|
halo
|
a6c5a5b3-95b7-468a-9605-15947d80dd74
|
sub
|
Please substitute a halo in the molecule CC(C)N1C=C2N(C(=O)C(C)([NH3+])CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccc(Cl)cc2)C1=O with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)N1C=C2N(C(=O)C(C)([NH3+])CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccc(Cl)cc2)C1=O
|
CC(C)N1C=C2N(C(=O)C(C)([NH3+])CN2S(=O)(=O)c2ccc(C#N)cc2Cl)C(Cc2ccc(Cl)cc2)C1=O
|
nitrile
|
halo
|
cad85761-52a8-4122-a54e-816f0dfe2590
|
sub
|
Modify the molecule CCC(O)CC[NH2+]Cc1ccc(OC(C)C#N)cc1 by substituting a hydroxyl with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(O)CC[NH2+]Cc1ccc(OC(C)C#N)cc1
|
CCC(C#N)CC[NH2+]Cc1ccc(OC(C)C#N)cc1
|
nitrile
|
hydroxyl
|
117123b8-ee6f-4ae5-a8f1-74ee21bddf56
|
sub
|
Modify the molecule CCS(=O)(=O)CCNC(NCCc1nc(C(F)(F)F)cs1)=[NH+]C by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCS(=O)(=O)CCNC(NCCc1nc(C(F)(F)F)cs1)=[NH+]C
|
CCS(=O)(=O)CCNC(NCCc1nc(C(F)(F)C#N)cs1)=[NH+]C
|
nitrile
|
halo
|
66cb048b-759b-417b-8cdc-45283566d194
|
sub
|
Please substitute a halo in the molecule CC(C)C1(c2nnc3ccc(C(F)(F)F)cn23)CC[NH2+]C1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)C1(c2nnc3ccc(C(F)(F)F)cn23)CC[NH2+]C1
|
CC(C)C1(c2nnc3ccc(C(F)(F)NO)cn23)CC[NH2+]C1
|
nitro
|
halo
|
0113ab93-9d33-417b-b3c8-5a380c410002
|
sub
|
Please substitute a halo in the molecule COc1ccc(C(C)Nc2c(F)cc(F)cc2Cl)cc1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(C(C)Nc2c(F)cc(F)cc2Cl)cc1
|
COc1ccc(C(C)Nc2c(O)cc(F)cc2Cl)cc1
|
hydroxyl
|
halo
|
5f2917ef-9ee2-4af0-a48d-46c743a3409d
|
sub
|
Please substitute a halo in the molecule CCOc1cc(C[NH2+]CCc2nc3ccccc3[nH]2)cc(Br)c1OCc1ccc(F)cc1Cl with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1cc(C[NH2+]CCc2nc3ccccc3[nH]2)cc(Br)c1OCc1ccc(F)cc1Cl
|
CCOc1cc(C[NH2+]CCc2nc3ccccc3[nH]2)cc(O)c1OCc1ccc(F)cc1Cl
|
hydroxyl
|
halo
|
1fecee8d-c619-48f6-be62-95e807f18cfd
|
sub
|
Please substitute a halo in the molecule O=C(Nc1cccc(Br)c1)c1ccncn1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Nc1cccc(Br)c1)c1ccncn1
|
O=C([OH])c1cccc(NC(=O)c2ccncn2)c1
|
carboxyl
|
halo
|
4334f423-b3bc-45e3-8167-ca0b32e5313c
|
sub
|
Please substitute a halo in the molecule CCC(=O)Nc1cc(NC(=O)CCNC(=O)C2CC[NH+](C(C)C(=O)Nc3cccc(C(=O)Nc4cc(F)ccc4C)c3C)CC2)ccc1F with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(=O)Nc1cc(NC(=O)CCNC(=O)C2CC[NH+](C(C)C(=O)Nc3cccc(C(=O)Nc4cc(F)ccc4C)c3C)CC2)ccc1F
|
CCC(=O)Nc1cc(NC(=O)CCNC(=O)C2CC[NH+](C(C)C(=O)Nc3cccc(C(=O)Nc4cc([N+](=O)[O-])ccc4C)c3C)CC2)ccc1F
|
nitro
|
halo
|
64b28a72-8d05-4bc4-8512-211d55b5b163
|
sub
|
Please substitute a halo in the molecule CC([NH3+])(CS(=O)(=O)c1ccc(Cl)s1)C(=O)[O-] with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC([NH3+])(CS(=O)(=O)c1ccc(Cl)s1)C(=O)[O-]
|
CC([NH3+])(CS(=O)(=O)c1ccc(S)s1)C(=O)[O-]
|
thiol
|
halo
|
44fb59d0-1035-4864-8937-ef60951468ee
|
sub
|
Modify the molecule Cc1ccc(NC(=O)c2cscc2C)cc1Br by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(NC(=O)c2cscc2C)cc1Br
|
Cc1ccc(NC(=O)c2cscc2C)cc1NO
|
nitro
|
halo
|
b75b26cc-e177-494b-a1e7-f0b5bb8ca75b
|
sub
|
Modify the molecule CC(C)Cc1ccc(CCc2cc(C(=O)c3ccccc3Cl)c(NC(=O)C[NH3+])s2)cc1 by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)Cc1ccc(CCc2cc(C(=O)c3ccccc3Cl)c(NC(=O)C[NH3+])s2)cc1
|
CC(C)Cc1ccc(CCc2cc(C(=O)c3ccccc3S)c(NC(=O)C[NH3+])s2)cc1
|
thiol
|
halo
|
5e6fc41b-77dc-4dd3-a9b4-6f77e4ced991
|
sub
|
Modify the molecule COC1OC(COC(=O)c2ccccc2)C(O)(C(=S)SC)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1 by substituting a hydroxyl with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC1OC(COC(=O)c2ccccc2)C(O)(C(=S)SC)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
|
COC1OC(COC(=O)c2ccccc2)C(Cl)(C(=S)SC)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
|
halo
|
hydroxyl
|
238e0326-6e3b-414c-ae52-af0b15cffe99
|
sub
|
Please substitute a halo in the molecule Fc1ccc([S-])c(C(F)(F)F)c1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Fc1ccc([S-])c(C(F)(F)F)c1
|
N#Cc1ccc([S-])c(C(F)(F)F)c1
|
nitrile
|
halo
|
2ca2c1a8-7262-4f88-a075-493d5dd0a2f3
|
sub
|
Please substitute a halo in the molecule Nc1c(Cl)noc1-c1cnoc1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Nc1c(Cl)noc1-c1cnoc1
|
CC(=O)c1noc(-c2cnoc2)c1N
|
aldehyde
|
halo
|
a0f403e0-368a-4a2b-8f71-8ad7fbaa7b1c
|
sub
|
Please substitute a halo in the molecule CCO[P+]([O-])(OCC)C(F)(F)C1CC(n2ccc(=O)[nH]c2=O)OC1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCO[P+]([O-])(OCC)C(F)(F)C1CC(n2ccc(=O)[nH]c2=O)OC1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
|
CCO[P+]([O-])(OCC)C(F)(C(=O)[OH])C1CC(n2ccc(=O)[nH]c2=O)OC1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
|
carboxyl
|
halo
|
96e82644-a6b6-4ea0-a590-712c65959011
|
sub
|
Please substitute a hydroxyl in the molecule CC1(C)CSCC(O)(c2cncnc2)C1 with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1(C)CSCC(O)(c2cncnc2)C1
|
CC1(C)CSCC(I)(c2cncnc2)C1
|
halo
|
hydroxyl
|
5ce36724-797b-4fb9-9279-03b27d589238
|
sub
|
Please substitute a nitrile in the molecule CC(C)(C)c1cc(C=Nc2sc3c(c2C#N)CCCC3)cc(C(C)(C)C)c1O with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)c1cc(C=Nc2sc3c(c2C#N)CCCC3)cc(C(C)(C)C)c1O
|
CC(C)(C)c1cc(C=Nc2sc3c(c2NO)CCCC3)cc(C(C)(C)C)c1O
|
nitro
|
nitrile
|
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