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 |
|---|---|---|---|---|---|---|
a17f4fa8-dd42-4585-be43-db46fda9bdd4
|
sub
|
Modify the molecule [NH3+]C1(CNC(=O)N2CCOc3cc(O)ccc3C2)C2CC3CC(C2)CC1C3 by substituting a hydroxyl with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
[NH3+]C1(CNC(=O)N2CCOc3cc(O)ccc3C2)C2CC3CC(C2)CC1C3
|
N#Cc1ccc2c(c1)OCCN(C(=O)NCC1([NH3+])C3CC4CC(C3)CC1C4)C2
|
nitrile
|
hydroxyl
|
7c5b401e-0b41-437c-9ed3-9020791eebcf
|
sub
|
Please substitute a halo in the molecule O=C([O-])CCC(O)C1(Cl)C=CC(c2ccccc2)C=C1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C([O-])CCC(O)C1(Cl)C=CC(c2ccccc2)C=C1
|
O=C([O-])CCC(O)C1([N+](=O)[O-])C=CC(c2ccccc2)C=C1
|
nitro
|
halo
|
8ebc7ea0-0da0-4569-ac8d-2a595129e37f
|
sub
|
Please substitute a halo in the molecule COc1ccc2nc(Cl)c(C[NH+]3CCc4[nH]c(N)nc(=O)c4C3)cc2c1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc2nc(Cl)c(C[NH+]3CCc4[nH]c(N)nc(=O)c4C3)cc2c1
|
COc1ccc2nc(NO)c(C[NH+]3CCc4[nH]c(N)nc(=O)c4C3)cc2c1
|
nitro
|
halo
|
4a3da17d-6436-4bfd-82a2-48c984f4e2b6
|
sub
|
Modify the molecule CCOc1ccc(NCCOC)cc1Cl by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1ccc(NCCOC)cc1Cl
|
CCOc1ccc(NCCOC)cc1C#N
|
nitrile
|
halo
|
5d01702d-174e-48fa-b483-723382c23caf
|
sub
|
Please substitute a halo in the molecule C=C(C)C(=O)OC(CC)C(F)(F)C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=C(C)C(=O)OC(CC)C(F)(F)C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F
|
C=C(C)C(=O)OC(CC)C(F)(C#N)C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F
|
nitrile
|
halo
|
ecd34882-7fbc-4eea-a4c3-7ebccc9ec5a6
|
sub
|
Please substitute a halo in the molecule CSc1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(Cl)cc4)cc23)s1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CSc1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(Cl)cc4)cc23)s1
|
CSc1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(C#N)cc4)cc23)s1
|
nitrile
|
halo
|
05d09003-fa82-453f-b483-3b2c9db47631
|
sub
|
Please substitute a halo in the molecule C[NH2+]Cc1cc(Cl)cc(S(=O)(=O)N(C)C(C)CSC)c1Cl with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH2+]Cc1cc(Cl)cc(S(=O)(=O)N(C)C(C)CSC)c1Cl
|
C[NH2+]Cc1cc(C#N)cc(S(=O)(=O)N(C)C(C)CSC)c1Cl
|
nitrile
|
halo
|
ceb625e9-3edb-4b7a-a2b2-65a2e3a69965
|
sub
|
Please substitute a halo in the molecule COc1cc(C[NH+](C)CC(=O)Nc2ccc3c(c2)OCO3)ccc1OC(F)F with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(C[NH+](C)CC(=O)Nc2ccc3c(c2)OCO3)ccc1OC(F)F
|
COc1cc(C[NH+](C)CC(=O)Nc2ccc3c(c2)OCO3)ccc1OC
|
aldehyde
|
halo
|
36642765-3050-494f-8a63-83e3907ed007
|
sub
|
Please substitute a nitrile in the molecule N#Cc1ccc(OCC(=O)NNC(=O)c2ccc(SC(F)(F)F)cc2)cc1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#Cc1ccc(OCC(=O)NNC(=O)c2ccc(SC(F)(F)F)cc2)cc1
|
CC(=O)c1ccc(OCC(=O)NNC(=O)c2ccc(SC(F)(F)F)cc2)cc1
|
aldehyde
|
nitrile
|
4295ddee-8732-40ca-a3b3-9e006c3b86a1
|
sub
|
Please substitute a halo in the molecule Cc1ccc(C)c(C(C)NC(=O)COc2ccc(Cl)cc2Cl)c1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C)c(C(C)NC(=O)COc2ccc(Cl)cc2Cl)c1
|
Cc1ccc(C)c(C(C)NC(=O)COc2ccc(C#N)cc2Cl)c1
|
nitrile
|
halo
|
2e9b546f-5111-447b-961b-f99379b6847b
|
sub
|
Please substitute a halo in the molecule Cc1ccc(F)c(OCC2C[NH2+]CCO2)c1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(F)c(OCC2C[NH2+]CCO2)c1
|
Cc1ccc(O)c(OCC2C[NH2+]CCO2)c1
|
hydroxyl
|
halo
|
b01fc776-db0a-4131-9be0-5a12a7eade75
|
sub
|
Please substitute a halo in the molecule Cc1nccnc1N1CC[NH+](CC(=O)Nc2cc(Cl)ccc2F)CC1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nccnc1N1CC[NH+](CC(=O)Nc2cc(Cl)ccc2F)CC1
|
Cc1nccnc1N1CC[NH+](CC(=O)Nc2cc(C(=O)O)ccc2F)CC1
|
carboxyl
|
halo
|
be19b482-b124-4f32-9191-e916c237baf0
|
sub
|
Please substitute a halo in the molecule CCC(CC)OC(CC(C)(C)C1CCCCC1)Oc1ccc(CI)cc1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(CC)OC(CC(C)(C)C1CCCCC1)Oc1ccc(CI)cc1
|
CCC(CC)OC(CC(C)(C)C1CCCCC1)Oc1ccc(C[N+](=O)[O-])cc1
|
nitro
|
halo
|
f1ed4e35-af25-4d80-b2be-bb9c17bbaaa8
|
sub
|
Please substitute a halo in the molecule C#CCNC(=O)C(C)Oc1c(Br)cc(CC[NH3+])cc1OC with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C#CCNC(=O)C(C)Oc1c(Br)cc(CC[NH3+])cc1OC
|
C#CCNC(=O)C(C)Oc1c(C#N)cc(CC[NH3+])cc1OC
|
nitrile
|
halo
|
bf29712b-1da8-41b8-8c8e-a3b230d5b1f3
|
sub
|
Please substitute a hydroxyl in the molecule CC(C)CC(NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CS)NC(=O)C(CS)NC(=O)C(CCCC[NH3+])NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C([NH3+])Cc1ccc(I)cc1)C(=O)[O-] with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)CC(NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CS)NC(=O)C(CS)NC(=O)C(CCCC[NH3+])NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C([NH3+])Cc1ccc(I)cc1)C(=O)[O-]
|
CC(C)CC(NC(=O)C(CCl)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CS)NC(=O)C(CS)NC(=O)C(CCCC[NH3+])NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C([NH3+])Cc1ccc(I)cc1)C(=O)[O-]
|
halo
|
hydroxyl
|
5f45b85e-2502-40f6-940c-31437f54bea9
|
sub
|
Please substitute a halo in the molecule COCCn1ncc(Cl)c1C(CCC(C)OC)NN with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCCn1ncc(Cl)c1C(CCC(C)OC)NN
|
COCCn1ncc(C(=O)[OH])c1C(CCC(C)OC)NN
|
carboxyl
|
halo
|
a6b04ed4-05ea-42ae-9bbd-f36861e8e4d1
|
sub
|
Modify the molecule CCC(=O)NCC1CN(c2ccc(O)c(F)c2)C(=O)O1 by substituting a hydroxyl with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(=O)NCC1CN(c2ccc(O)c(F)c2)C(=O)O1
|
CCC(=O)NCC1CN(c2ccc([N+](=O)[O-])c(F)c2)C(=O)O1
|
nitro
|
hydroxyl
|
df8a62b7-ffd4-49bd-8137-fbc7d2a7e6ae
|
sub
|
Modify the molecule C=C(c1ccccc1)C(C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1C)[N+](=O)[O-] by substituting a nitro with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=C(c1ccccc1)C(C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1C)[N+](=O)[O-]
|
C=C(c1ccccc1)C([SH]=O)C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1C
|
thiol
|
nitro
|
2c17c745-d78f-4f8e-a6e3-b55c39499a10
|
sub
|
Please substitute a halo in the molecule CCCN(CCO)C(=O)c1cc(O)ccc1Cl with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCN(CCO)C(=O)c1cc(O)ccc1Cl
|
CCCN(CCO)C(=O)c1cc(O)ccc1C(=O)O
|
carboxyl
|
halo
|
43f9e837-8be6-4494-a79a-58267b2eba13
|
sub
|
Please substitute a hydroxyl in the molecule O=C([O-])CC(N=C1c2ccccc2C=CC1O)C(=O)[O-] with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C([O-])CC(N=C1c2ccccc2C=CC1O)C(=O)[O-]
|
O=C([O-])CC(N=C1c2ccccc2C=CC1S)C(=O)[O-]
|
thiol
|
hydroxyl
|
283f3593-7e0d-4fae-84b2-902c3742ca56
|
sub
|
Modify the molecule Clc1cc(Cl)c(Nc2c(Br)cccc2Br)nc1Cl by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Clc1cc(Cl)c(Nc2c(Br)cccc2Br)nc1Cl
|
O=C(O)c1cc(Cl)c(Nc2c(Br)cccc2Br)nc1Cl
|
carboxyl
|
halo
|
d645f74a-f14d-4cfe-8674-0bf63e8da3dd
|
sub
|
Please substitute a halo in the molecule CCN(CC)C(=O)c1cccc(NC(=O)C(C)[NH+]2CCC(C(=O)NCC(=O)Nc3ccc(NC(C)=O)c(Cl)c3)CC2)c1C with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCN(CC)C(=O)c1cccc(NC(=O)C(C)[NH+]2CCC(C(=O)NCC(=O)Nc3ccc(NC(C)=O)c(Cl)c3)CC2)c1C
|
CCN(CC)C(=O)c1cccc(NC(=O)C(C)[NH+]2CCC(C(=O)NCC(=O)Nc3ccc(NC(C)=O)c(C#N)c3)CC2)c1C
|
nitrile
|
halo
|
084d8362-f1e9-4a3a-a02f-54e208184aed
|
sub
|
Please substitute a halo in the molecule CN1C(C[NH3+])Cc2[nH]cnc2C1c1ccc(Br)cc1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN1C(C[NH3+])Cc2[nH]cnc2C1c1ccc(Br)cc1
|
CN1C(C[NH3+])Cc2[nH]cnc2C1c1ccc(C#N)cc1
|
nitrile
|
halo
|
8aad6905-e654-4df1-9e0f-b5c120ff0675
|
sub
|
Modify the molecule CCC(=O)C(C(=O)CC)C(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(=O)C(C(=O)CC)C(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
|
CCC(=O)C(C(=O)CC)C(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)C#N)cc2Cl)cc1
|
nitrile
|
halo
|
e92ff7a4-9c56-41eb-a5b3-85c24a10eff2
|
sub
|
Modify the molecule O=C(CCn1cnc2c(=O)nc[nH]c21)NCCOCCO by substituting a hydroxyl with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(CCn1cnc2c(=O)nc[nH]c21)NCCOCCO
|
CC(=O)CCOCCNC(=O)CCn1cnc2c(=O)nc[nH]c21
|
aldehyde
|
hydroxyl
|
587dfbe6-4641-4646-b570-98cbdd885106
|
sub
|
Please substitute a halo in the molecule C[NH2+]C(c1cncnc1)c1cc(F)c(F)c(F)c1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH2+]C(c1cncnc1)c1cc(F)c(F)c(F)c1
|
C[NH2+]C(c1cncnc1)c1cc(F)c(F)c(C(=O)O)c1
|
carboxyl
|
halo
|
7ef66792-71e2-4e7a-bc20-d9477872ec56
|
sub
|
Please substitute a halo in the molecule C=C[Si](C)(Cl)c1ccccc1C[NH+](C)C with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=C[Si](C)(Cl)c1ccccc1C[NH+](C)C
|
CC(=O)[Si](C)(C=C)c1ccccc1C[NH+](C)C
|
aldehyde
|
halo
|
5a2bf8c5-522d-4586-989a-4de7304368d8
|
sub
|
Please substitute a halo in the molecule CCCN(Cc1cc(Cl)ccc1F)C1CC[NH2+]C1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCN(Cc1cc(Cl)ccc1F)C1CC[NH2+]C1
|
CCCN(Cc1cc(O)ccc1F)C1CC[NH2+]C1
|
hydroxyl
|
halo
|
16aeb5e8-1f02-42a4-b19c-564c2bd74a76
|
sub
|
Please substitute a halo in the molecule O=C1CCCc2nc(-c3c(F)cccc3Cl)sc21 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C1CCCc2nc(-c3c(F)cccc3Cl)sc21
|
O=C1CCCc2nc(-c3c(CHO)cccc3Cl)sc21
|
aldehyde
|
halo
|
1e2cc659-0ece-4d98-980a-afc92d0eefc6
|
sub
|
Please substitute a halo in the molecule CCCc1ccc(C(=O)N(NCCCl)c2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCC(N)=[NH2+])n(C)c4)n(C)c3)n(C)c2)cc1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCc1ccc(C(=O)N(NCCCl)c2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCC(N)=[NH2+])n(C)c4)n(C)c3)n(C)c2)cc1
|
CCCc1ccc(C(=O)N(NCCC(=O)O)c2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCC(N)=[NH2+])n(C)c4)n(C)c3)n(C)c2)cc1
|
carboxyl
|
halo
|
207bea09-7620-43df-88f9-85709daed972
|
sub
|
Please substitute a halo in the molecule C[NH+](C)CCCNC(=O)c1ccccc1N1CCC(NC(=O)c2cccc(Br)c2)CC1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+](C)CCCNC(=O)c1ccccc1N1CCC(NC(=O)c2cccc(Br)c2)CC1
|
C[NH+](C)CCCNC(=O)c1ccccc1N1CCC(NC(=O)c2cccc(O)c2)CC1
|
hydroxyl
|
halo
|
3edfc168-006b-464b-9acb-a53936875383
|
sub
|
Please substitute a halo in the molecule CNC(=O)NNC(=O)c1ccccc1C(=O)c1ccc(Br)cc1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CNC(=O)NNC(=O)c1ccccc1C(=O)c1ccc(Br)cc1
|
CNC(=O)NNC(=O)c1ccccc1C(=O)c1ccc(C(=O)[OH])cc1
|
carboxyl
|
halo
|
97bf91a7-9ba6-4d64-93ec-0789f76c547c
|
sub
|
Please substitute a halo in the molecule CC1=NN(c2ccc(N)cc2Cl)C(=O)C1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1=NN(c2ccc(N)cc2Cl)C(=O)C1
|
CC(=O)c1cc(N)ccc1N1N=C(C)CC1=O
|
aldehyde
|
halo
|
e970c311-9d60-4a2e-89ae-97867ddb8011
|
sub
|
Please substitute a halo in the molecule Clc1cccc(C2CCc3cc(-c4ccccc4)oc3-n3cccc32)c1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Clc1cccc(C2CCc3cc(-c4ccccc4)oc3-n3cccc32)c1
|
O=C([OH])c1cccc(C2CCc3cc(-c4ccccc4)oc3-n3cccc32)c1
|
carboxyl
|
halo
|
bb1fa5f7-3491-4cbb-85da-3a54f74f39be
|
sub
|
Please substitute a halo in the molecule Cc1cccc(CNC(=O)Nc2ccccc2OC(F)(F)F)c1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cccc(CNC(=O)Nc2ccccc2OC(F)(F)F)c1
|
Cc1cccc(CNC(=O)Nc2ccccc2OC(O)(F)F)c1
|
hydroxyl
|
halo
|
81aee12d-62e0-4220-9fb8-e1950637730b
|
sub
|
Modify the molecule C[NH+]1C2CCC1CC(OC(=O)C(Cc1ccccc1)Oc1ccc(Cl)cc1)C2 by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+]1C2CCC1CC(OC(=O)C(Cc1ccccc1)Oc1ccc(Cl)cc1)C2
|
C[NH+]1C2CCC1CC(OC(=O)C(Cc1ccccc1)Oc1ccc(C#N)cc1)C2
|
nitrile
|
halo
|
89a11619-367a-4d22-84f4-ca1fc6bdfb60
|
sub
|
Please substitute a halo in the molecule CC(Nc1ccnc(NCCOc2ccc(F)cc2)n1)c1ccccc1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(Nc1ccnc(NCCOc2ccc(F)cc2)n1)c1ccccc1
|
CC(Nc1ccnc(NCCOc2ccc(C(=O)O)cc2)n1)c1ccccc1
|
carboxyl
|
halo
|
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
|
cdea3c50-105f-4fc5-9597-2d16b9adc475
|
sub
|
Please substitute a halo in the molecule NC(=O)CNC(=O)c1ccc(CNC(=O)Cn2ccc3ccc(Cl)cc32)cc1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NC(=O)CNC(=O)c1ccc(CNC(=O)Cn2ccc3ccc(Cl)cc32)cc1
|
NC(=O)CNC(=O)c1ccc(CNC(=O)Cn2ccc3ccc(NO)cc32)cc1
|
nitro
|
halo
|
bcf5cca0-5d67-4c26-b86d-8c8724f01141
|
sub
|
Modify the molecule O=NC=C(c1ccccc1)c1c(O)[nH]c2ncccc12 by substituting a hydroxyl with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=NC=C(c1ccccc1)c1c(O)[nH]c2ncccc12
|
O=NC=C(c1ccccc1)c1c(C(=O)[OH])[nH]c2ncccc12
|
carboxyl
|
hydroxyl
|
604798ce-8854-4018-9c31-53ba6c8572e2
|
sub
|
Please substitute a hydroxyl in the molecule COC(=O)CCC1OB(O)c2cc(O)cc(C)c21 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)CCC1OB(O)c2cc(O)cc(C)c21
|
COC(=O)CCC1OB(C(=O)[OH])c2cc(O)cc(C)c21
|
carboxyl
|
hydroxyl
|
79daec91-3a61-440b-9d3e-72ac23c9538a
|
sub
|
Modify the molecule O=S1(=O)CCCC(Cl)C1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=S1(=O)CCCC(Cl)C1
|
ONC1CCCS(=O)(=O)C1
|
nitro
|
halo
|
6d3e448f-1377-4357-ae52-3e8f2c0523ad
|
sub
|
Modify the molecule Cc1c(CO)sc2ncnn12 by substituting a hydroxyl with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1c(CO)sc2ncnn12
|
Cc1c(CF)sc2ncnn12
|
halo
|
hydroxyl
|
2b1e467a-3aa7-403a-9848-432359990f50
|
sub
|
Modify the molecule CCOC(=O)c1c(NC(=O)C2CC(=O)N(c3cc(Cl)ccc3OC)C2)oc(C)c1C(C)=O by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)c1c(NC(=O)C2CC(=O)N(c3cc(Cl)ccc3OC)C2)oc(C)c1C(C)=O
|
CCOC(=O)c1c(NC(=O)C2CC(=O)N(c3cc(C#N)ccc3OC)C2)oc(C)c1C(C)=O
|
nitrile
|
halo
|
42e0b0c4-1234-401d-ab83-18ca2c32c39c
|
sub
|
Please substitute a halo in the molecule CC(C)COc1ccc(Br)cc1C(=O)Oc1cccc(C(=O)OCCCc2ccccc2)c1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)COc1ccc(Br)cc1C(=O)Oc1cccc(C(=O)OCCCc2ccccc2)c1
|
CC(C)COc1ccc(S)cc1C(=O)Oc1cccc(C(=O)OCCCc2ccccc2)c1
|
thiol
|
halo
|
1243340d-fd80-4a32-9856-dfb6594667d1
|
sub
|
Please substitute a halo in the molecule CCCOc1ccc(Oc2ccc(Br)cc2C[NH3+])cc1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCOc1ccc(Oc2ccc(Br)cc2C[NH3+])cc1
|
CCCOc1ccc(Oc2ccc(S)cc2C[NH3+])cc1
|
thiol
|
halo
|
7ad5a764-a711-4110-bf1c-528bdb485542
|
sub
|
Please substitute a halo in the molecule CC(C)NC(=O)Nc1ccc(C[NH+]2CCOCC2)c(Cl)c1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)NC(=O)Nc1ccc(C[NH+]2CCOCC2)c(Cl)c1
|
CC(C)NC(=O)Nc1ccc(C[NH+]2CCOCC2)c(C#N)c1
|
nitrile
|
halo
|
724bb8c8-066b-4e23-8f42-8cbce96ca062
|
sub
|
Please substitute a halo in the molecule CC1(C)C2CC=C(CN(CC[NH+]3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)C(=O)Nc3ccc(Cl)c(Cl)c3)C1C2 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1(C)C2CC=C(CN(CC[NH+]3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)C(=O)Nc3ccc(Cl)c(Cl)c3)C1C2
|
CC(=O)c1ccc(NC(=O)N(CC[NH+]2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)CC2=CCC3CC2C3(C)C)cc1Cl
|
aldehyde
|
halo
|
43235002-918b-41cc-84ae-0dc8c6b64ba9
|
sub
|
Please substitute a halo in the molecule CC(=O)c1ccc(N2C(=O)C(Cl)=C(Nc3ccccc3Sc3ccccc3)C2=O)cc1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)c1ccc(N2C(=O)C(Cl)=C(Nc3ccccc3Sc3ccccc3)C2=O)cc1
|
CC(=O)c1ccc(N2C(=O)C(O)=C(Nc3ccccc3Sc3ccccc3)C2=O)cc1
|
hydroxyl
|
halo
|
eb2f4467-da09-42d2-8010-1383566fe1ac
|
sub
|
Please substitute a halo in the molecule CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)cc3)n2-c2cccc(C(F)(F)F)c2)cc1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)cc3)n2-c2cccc(C(F)(F)F)c2)cc1
|
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)cc3)n2-c2cccc(C(F)(F)C(=O)[OH])c2)cc1
|
carboxyl
|
halo
|
ca09e498-4b1a-4210-a51f-6786c9341ef9
|
sub
|
Please substitute a halo in the molecule O=C([O-])c1c(CCl)cccc1-c1ccccc1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C([O-])c1c(CCl)cccc1-c1ccccc1
|
O=C([O-])c1c(C)c([N+](=O)[O-])ccc1-c1ccccc1
|
nitro
|
halo
|
c08b5a0c-7d5f-48f9-bf0d-1f7589a1b7e0
|
sub
|
Please substitute a halo in the molecule N#Cc1cccc(CC(NC(=O)c2cccc(F)c2)C(=O)[O-])c1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#Cc1cccc(CC(NC(=O)c2cccc(F)c2)C(=O)[O-])c1
|
N#Cc1cccc(CC(NC(=O)c2cccc(C(=O)[OH])c2)C(=O)[O-])c1
|
carboxyl
|
halo
|
6a53ae08-299c-402e-b99b-7247c75cdc05
|
sub
|
Please substitute a halo in the molecule Fc1cc2c(c(COc3ccccc3Br)c1)OCOC2 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Fc1cc2c(c(COc3ccccc3Br)c1)OCOC2
|
N#Cc1cc2c(c(COc3ccccc3Br)c1)OCOC2
|
nitrile
|
halo
|
e4e9be30-b919-41b9-bf0c-64f32e01f9c8
|
sub
|
Please substitute a halo in the molecule Fc1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c(F)c1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Fc1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c(F)c1
|
O=C([OH])c1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c(F)c1
|
carboxyl
|
halo
|
4aaf5e82-1012-415c-b672-cf549e064a04
|
sub
|
Please substitute a halo in the molecule CC1CCCN(C(=O)CNc2ccc(NC(=O)c3ccccc3)cc2C(F)(F)F)C1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CCCN(C(=O)CNc2ccc(NC(=O)c3ccccc3)cc2C(F)(F)F)C1
|
CC1CCCN(C(=O)CNc2ccc(NC(=O)c3ccccc3)cc2C(F)(F)C(=O)OH)C1
|
carboxyl
|
halo
|
f6b5add3-b292-4618-bc5e-c80f358fe921
|
sub
|
Please substitute a hydroxyl in the molecule Cc1cc(O)c2c(c1)N(O)C(=O)CC2 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(O)c2c(c1)N(O)C(=O)CC2
|
CC(=O)c1cc(C)cc2c1CCC(=O)N2O
|
aldehyde
|
hydroxyl
|
552a659f-33e3-4390-a364-b782b48631fb
|
sub
|
Modify the molecule CCOC(O)=Cc1cn(C)c2ccccc12 by substituting a hydroxyl with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(O)=Cc1cn(C)c2ccccc12
|
CCOC(C#N)=Cc1cn(C)c2ccccc12
|
nitrile
|
hydroxyl
|
f62e77fb-94e5-42e9-8b00-3e32e0fbf2d0
|
sub
|
Please substitute a halo in the molecule [NH3+]C(CCC[NH2+]C1CCCc2cccnc21)Cc1nc2ccc(F)cc2[nH]1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
[NH3+]C(CCC[NH2+]C1CCCc2cccnc21)Cc1nc2ccc(F)cc2[nH]1
|
[NH3+]C(CCC[NH2+]C1CCCc2cccnc21)Cc1nc2ccc(O)cc2[nH]1
|
hydroxyl
|
halo
|
0ac5f619-5db1-4de9-b7fb-ef8ce31b33ac
|
sub
|
Please substitute a halo in the molecule Clc1nc(Br)nc2c1cnn2C1CCC2(CC1)OCCO2 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Clc1nc(Br)nc2c1cnn2C1CCC2(CC1)OCCO2
|
O=C([OH])c1nc(Br)nc2c1cnn2C1CCC2(CC1)OCCO2
|
carboxyl
|
halo
|
833c9d23-e3d4-4342-9f9b-915f6a2fce7f
|
sub
|
Modify the molecule Cc1cc(C(O)CCC(F)(F)F)sc1Cl by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(C(O)CCC(F)(F)F)sc1Cl
|
Cc1cc(C(O)CCC(F)(F)S)sc1Cl
|
thiol
|
halo
|
fddb12ee-c7d4-4d3c-bb71-e615d79660cd
|
sub
|
Please substitute a halo in the molecule O=C(C=Cc1cccc(Br)c1)Nc1ccc(C(C(=O)[O-])c2ccc3ocnc3c2)cc1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(C=Cc1cccc(Br)c1)Nc1ccc(C(C(=O)[O-])c2ccc3ocnc3c2)cc1
|
O=C(C=Cc1cccc(O)c1)Nc1ccc(C(C(=O)[O-])c2ccc3ocnc3c2)cc1
|
hydroxyl
|
halo
|
0bfebad4-249f-4887-8c8f-e2691a0c9e12
|
sub
|
Modify the molecule O=C([O-])CCC1(C(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CCCC1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C([O-])CCC1(C(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CCCC1
|
O=C([O-])CCC1(C(=O)c2ccc(-c3ccc(C(=O)[OH])cc3)cc2)CCCC1
|
carboxyl
|
halo
|
532a7b84-fde2-4a08-b523-b499a7f7af81
|
sub
|
Please substitute a halo in the molecule NC(=O)c1c[nH+]c(Nc2cnccn2)cc1NC1CCc2cccc(F)c21 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NC(=O)c1c[nH+]c(Nc2cnccn2)cc1NC1CCc2cccc(F)c21
|
CC(=O)c1cccc2c1C(Nc1cc(Nc3cnccn3)[nH+]cc1C(N)=O)CC2
|
aldehyde
|
halo
|
0295bb35-b4e3-4061-9338-305612d06685
|
sub
|
Please substitute a hydroxyl in the molecule CC([NH+](C)CCCCC(C)(CO)[NH2+]C1CC1)C(C)(C)C with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC([NH+](C)CCCCC(C)(CO)[NH2+]C1CC1)C(C)(C)C
|
CC([NH+](C)CCCCC(C)(CS)[NH2+]C1CC1)C(C)(C)C
|
thiol
|
hydroxyl
|
3ff3f9c7-1372-470c-a1ee-8116ccc0dcc3
|
sub
|
Please substitute a hydroxyl in the molecule CCCc1sc(C([NH3+])CSCCCO)nc1C with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCc1sc(C([NH3+])CSCCCO)nc1C
|
CCCc1sc(C([NH3+])CSCCCC(=O)O)nc1C
|
carboxyl
|
hydroxyl
|
adbcd93f-91b1-42f7-83f4-8dd8c4388db5
|
sub
|
Please substitute a halo in the molecule CCC(O)C[NH2+]CC=CCCl with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(O)C[NH2+]CC=CCCl
|
CCC(O)C[NH2+]CC=CCS
|
thiol
|
halo
|
cb65a46e-c530-4eab-8a2c-ad7799bb65b7
|
sub
|
Please substitute a halo in the molecule CC(C)(C)n1cnc(Cl)c1Br with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)n1cnc(Cl)c1Br
|
CC(C)(C)n1cnc(C#N)c1Br
|
nitrile
|
halo
|
9ecc2a27-d38b-4e15-bdbb-244a0c887cc8
|
sub
|
Please substitute a hydroxyl in the molecule O=C(Nc1ccc2c(c1)CCCO2)N1CCC(O)CC12CCC2 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Nc1ccc2c(c1)CCCO2)N1CCC(O)CC12CCC2
|
N#CC1CCN(C(=O)Nc2ccc3c(c2)CCCO3)C2(CCC2)C1
|
nitrile
|
hydroxyl
|
268c02ac-fb8e-4556-ae4f-b883924dade1
|
sub
|
Please substitute a halo in the molecule CCCC(C)(C[NH3+])Cc1c(Cl)c(C)nn1C with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCC(C)(C[NH3+])Cc1c(Cl)c(C)nn1C
|
CCCC(C)(C[NH3+])Cc1c(O)c(C)nn1C
|
hydroxyl
|
halo
|
753b8632-491c-480f-992d-22f80e493eba
|
sub
|
Modify the molecule CCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(O)cc1 by substituting a hydroxyl with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(O)cc1
|
CCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(NO)cc1
|
nitro
|
hydroxyl
|
dd6c15bd-7110-4f5b-b573-5188face7e44
|
sub
|
Modify the molecule Cn1nccc1C1OCCC1C(=O)N1CCN(CC(F)(F)F)c2ccccc21 by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cn1nccc1C1OCCC1C(=O)N1CCN(CC(F)(F)F)c2ccccc21
|
Cn1nccc1C1OCCC1C(=O)N1CCN(CC(F)(F)S)c2ccccc21
|
thiol
|
halo
|
199cf409-234d-4353-b49d-40036285b529
|
sub
|
Please substitute a halo in the molecule Cc1ccc(-c2csc3nc(Cl)nc(N4CCCCC4)c23)cc1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(-c2csc3nc(Cl)nc(N4CCCCC4)c23)cc1
|
Cc1ccc(-c2csc3nc(O)nc(N4CCCCC4)c23)cc1
|
hydroxyl
|
halo
|
899a98e5-6ab6-4051-9ee0-396f877790dc
|
sub
|
Modify the molecule N#CCN1CCN(C(=O)C2CC3CCC2C3)CC1 by substituting a nitrile with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#CCN1CCN(C(=O)C2CC3CCC2C3)CC1
|
ONCN1CCN(C(=O)C2CC3CCC2C3)CC1
|
nitro
|
nitrile
|
aac1e9af-49e3-4cfd-9764-a0bcd79fdf4d
|
sub
|
Please substitute a thiol in the molecule CC(C)CC(NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(CS)C(=O)[O-] with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)CC(NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(CS)C(=O)[O-]
|
CC(C)CC(NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(CF)C(=O)[O-]
|
halo
|
thiol
|
74c02f3b-f0a6-4436-9eab-e3be5cbdc384
|
sub
|
Modify the molecule CCC=Cc1nc2cc(F)ccc2cc1C(C)N1C(=O)c2ccccc2C1=O by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC=Cc1nc2cc(F)ccc2cc1C(C)N1C(=O)c2ccccc2C1=O
|
CCC=Cc1nc2cc([N+](=O)[O-])ccc2cc1C(C)N1C(=O)c2ccccc2C1=O
|
nitro
|
halo
|
ab3c28da-120b-4ef5-b8ff-1116462f8d87
|
sub
|
Please substitute a hydroxyl in the molecule O=C(C(O)=Cc1ccc(O)cc1)c1c(O)cc(O)cc1O with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(C(O)=Cc1ccc(O)cc1)c1c(O)cc(O)cc1O
|
O=C(C(S)=Cc1ccc(O)cc1)c1c(O)cc(O)cc1O
|
thiol
|
hydroxyl
|
56a7e28d-d0cb-433d-affe-71acc7b65675
|
sub
|
Please substitute a halo in the molecule CC1([NH2+]NC(=O)NCc2ccc(-c3ccc(Br)cc3)o2)CCS(=O)(=O)C1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1([NH2+]NC(=O)NCc2ccc(-c3ccc(Br)cc3)o2)CCS(=O)(=O)C1
|
CC1([NH2+]NC(=O)NCc2ccc(-c3ccc(C=O)cc3)o2)CCS(=O)(=O)C1
|
aldehyde
|
halo
|
260997a1-1575-43c5-aa98-b639f04ade02
|
sub
|
Please substitute a halo in the molecule O=C(Cn1cc(-c2ccc(F)cc2)cn1)N1CCC([NH+]2CCc3ccccc3C2)C1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Cn1cc(-c2ccc(F)cc2)cn1)N1CCC([NH+]2CCc3ccccc3C2)C1
|
N#Cc1ccc(-c2cnn(CC(=O)N3CCC([NH+]4CCc5ccccc5C4)C3)c2)cc1
|
nitrile
|
halo
|
10766830-92c6-4d58-bfbe-be1abe5d25be
|
sub
|
Modify the molecule O=C(CCCc1c(-c2ccccn2)[nH]c2ccc(F)cc12)Nc1ncc(Cl)cc1Cl by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(CCCc1c(-c2ccccn2)[nH]c2ccc(F)cc12)Nc1ncc(Cl)cc1Cl
|
O=C(CCCc1c(-c2ccccn2)[nH]c2ccc(O)cc12)Nc1ncc(Cl)cc1Cl
|
hydroxyl
|
halo
|
4b0fde73-ff8c-4bdb-8e08-f77ca9eceb35
|
sub
|
Modify the molecule O=c1[nH]c(=O)n(COC(CO)CO)cc1Br by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=c1[nH]c(=O)n(COC(CO)CO)cc1Br
|
O=C([OH])c1cn(COC(CO)CO)c(=O)[nH]c1=O
|
carboxyl
|
halo
|
4f2490fe-99f1-41e4-8866-26f947067d8e
|
sub
|
Please substitute a nitrile in the molecule CCOc1ccc(C=C(C#N)C(=O)Nc2cccc3ccccc23)cc1Br with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1ccc(C=C(C#N)C(=O)Nc2cccc3ccccc23)cc1Br
|
CCOc1ccc(C=C([N+](=O)[O-])C(=O)Nc2cccc3ccccc23)cc1Br
|
nitro
|
nitrile
|
70b77689-8ceb-49b8-a266-e45539e15b7b
|
sub
|
Modify the molecule CC1C=C2CC3CC(C(=O)N4CCc5cc(F)ccc54)(C1)CC23 by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1C=C2CC3CC(C(=O)N4CCc5cc(F)ccc54)(C1)CC23
|
CC1C=C2CC3CC(C(=O)N4CCc5cc(S)ccc54)(C1)CC23
|
thiol
|
halo
|
b852d192-1492-4606-ad9c-353dbfcb24d6
|
sub
|
Modify the molecule C[NH2+]C(Cc1cc(C)nn1C)c1ccc(Cl)o1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH2+]C(Cc1cc(C)nn1C)c1ccc(Cl)o1
|
C[NH2+]C(Cc1cc(C)nn1C)c1ccc(C(=O)[OH])o1
|
carboxyl
|
halo
|
84e3fdcc-0a56-44f6-89cc-3e093f1a09d1
|
sub
|
Modify the molecule CCCCOc1ccc(C[NH2+]CC(C)(O)CC(C)C)cc1 by substituting a hydroxyl with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCOc1ccc(C[NH2+]CC(C)(O)CC(C)C)cc1
|
CCCCOc1ccc(C[NH2+]CC(C)(S)CC(C)C)cc1
|
thiol
|
hydroxyl
|
c8279cad-4b37-460e-9e13-85cf01ce2a31
|
sub
|
Modify the molecule Cc1cc(C(=O)N(C)C)ccc1NC(=O)C[NH+]1CCC(C(=O)NC(C)C(=O)Nc2cccc(C(=O)Nc3ccc(F)cc3)c2C)CC1 by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(C(=O)N(C)C)ccc1NC(=O)C[NH+]1CCC(C(=O)NC(C)C(=O)Nc2cccc(C(=O)Nc3ccc(F)cc3)c2C)CC1
|
CC(=O)c1ccc(NC(=O)c2cccc(NC(=O)C(C)NC(=O)C3CC[NH+](CC(=O)Nc4ccc(C(=O)N(C)C)cc4C)CC3)c2C)cc1
|
aldehyde
|
halo
|
b5d97183-a292-4870-993f-05266a1d9e27
|
sub
|
Please substitute a halo in the molecule Cc1ccc(C(=O)Nc2ccc(F)cc2F)cc1NC(=O)C(C)[NH+]1CCC(C(=O)Nc2cccc(C(=O)NCC(C)C)c2C)CC1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C(=O)Nc2ccc(F)cc2F)cc1NC(=O)C(C)[NH+]1CCC(C(=O)Nc2cccc(C(=O)NCC(C)C)c2C)CC1
|
Cc1ccc(C(=O)Nc2ccc(C(=O)[OH])cc2F)cc1NC(=O)C(C)[NH+]1CCC(C(=O)Nc2cccc(C(=O)NCC(C)C)c2C)CC1
|
carboxyl
|
halo
|
de9c3dc1-5ab4-41b2-9d3b-7846bb7945c3
|
sub
|
Modify the molecule Cc1ccc(C(O)c2ccc(Cl)c(Cl)c2)cc1C by substituting a hydroxyl with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C(O)c2ccc(Cl)c(Cl)c2)cc1C
|
Cc1ccc(C(NO)c2ccc(Cl)c(Cl)c2)cc1C
|
nitro
|
hydroxyl
|
c8844ba4-055a-421a-b6c2-9c7d3c80c01f
|
sub
|
Please substitute a halo in the molecule Cc1ccc(-n2c(COc3ccccc3)nn(CC(=O)Nc3ccc(Cl)c(Cl)c3)c2=S)cc1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(-n2c(COc3ccccc3)nn(CC(=O)Nc3ccc(Cl)c(Cl)c3)c2=S)cc1
|
Cc1ccc(-n2c(COc3ccccc3)nn(CC(=O)Nc3ccc(C#N)c(Cl)c3)c2=S)cc1
|
nitrile
|
halo
|
0727cb81-41cb-494c-be3b-f1c19596a351
|
sub
|
Please substitute a halo in the molecule CC1CCCC1NC(=O)C1CC(=O)N(C)C1c1cccc(Cl)c1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CCCC1NC(=O)C1CC(=O)N(C)C1c1cccc(Cl)c1
|
CC1CCCC1NC(=O)C1CC(=O)N(C)C1c1cccc(S)c1
|
thiol
|
halo
|
9d7f0024-1340-4401-9e22-5edcc306372a
|
sub
|
Modify the molecule COc1c(O)c(C[NH+]2CCN(CCOc3ccccc3)CC2)c2c(c1O)C1OC(CO)C(O)C(O)C1OC2=O by substituting a hydroxyl with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1c(O)c(C[NH+]2CCN(CCOc3ccccc3)CC2)c2c(c1O)C1OC(CO)C(O)C(O)C1OC2=O
|
COc1c(O)c2c(c(C[NH+]3CCN(CCOc4ccccc4)CC3)c1S)C(=O)OC1C2OC(CO)C(O)C1O
|
thiol
|
hydroxyl
|
ea83075b-358e-4cd4-a6bf-f1b8eec2278b
|
sub
|
Modify the molecule COc1ccc(-c2nnc3ccc(OCCNS(=O)(=O)c4ccc(F)c(C(F)(F)F)c4)nn23)cc1OC by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(-c2nnc3ccc(OCCNS(=O)(=O)c4ccc(F)c(C(F)(F)F)c4)nn23)cc1OC
|
COc1ccc(-c2nnc3ccc(OCCNS(=O)(=O)c4ccc(C#N)c(C(F)(F)F)c4)nn23)cc1OC
|
nitrile
|
halo
|
4d026497-4072-4cc3-9e10-7f3db5b4d90f
|
sub
|
Please substitute a halo in the molecule Cc1ccc(C(=O)NCc2ccc(F)cc2)cc1NC(=O)C(C)[NH+]1CCC(C(=O)NC(C(=O)Nc2ccc(Cl)cc2Cl)C(C)C)CC1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C(=O)NCc2ccc(F)cc2)cc1NC(=O)C(C)[NH+]1CCC(C(=O)NC(C(=O)Nc2ccc(Cl)cc2Cl)C(C)C)CC1
|
Cc1ccc(C(=O)NCc2ccc(NO)cc2)cc1NC(=O)C(C)[NH+]1CCC(C(=O)NC(C(=O)Nc2ccc(Cl)cc2Cl)C(C)C)CC1
|
nitro
|
halo
|
50bc811a-9a46-403b-ad0e-4c31403282b1
|
sub
|
Please substitute a halo in the molecule COc1cc(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CCCC3)ccc1OCc1ccccc1Cl with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CCCC3)ccc1OCc1ccccc1Cl
|
COc1cc(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CCCC3)ccc1OCc1ccccc1NO
|
nitro
|
halo
|
ce40fa3d-eaca-455e-b2ac-0586d8944b63
|
sub
|
Please substitute a halo in the molecule O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl
|
O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(S(=O)(=O)Nc2ccc(S)cc2)ccc1Cl
|
thiol
|
halo
|
576844af-a61a-4f0c-811a-309737423aa8
|
sub
|
Modify the molecule N#CC1CCC(CC=O)CC1 by substituting a nitrile with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#CC1CCC(CC=O)CC1
|
ONC1CCC(CC=O)CC1
|
nitro
|
nitrile
|
ef151fec-fefc-43d6-b172-77c52c77f99f
|
sub
|
Modify the molecule COc1ccc(C(=O)NC(c2ccccc2)c2ccc3nc(C(F)(F)F)[nH]c3c2)c(F)c1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(C(=O)NC(c2ccccc2)c2ccc3nc(C(F)(F)F)[nH]c3c2)c(F)c1
|
COc1ccc(C(=O)NC(c2ccccc2)c2ccc3nc(C(F)(F)NO)[nH]c3c2)c(F)c1
|
nitro
|
halo
|
bddfd7e6-9d3d-473c-914f-269d410de68a
|
sub
|
Modify the molecule Cc1ccc(C(O)C[NH+]2CCN(C(=O)c3ccccc3F)CC2)c(C)c1 by substituting a hydroxyl with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C(O)C[NH+]2CCN(C(=O)c3ccccc3F)CC2)c(C)c1
|
Cc1ccc(C(C#N)C[NH+]2CCN(C(=O)c3ccccc3F)CC2)c(C)c1
|
nitrile
|
hydroxyl
|
05fd012c-cebc-4923-9b61-ea5fd07fa315
|
sub
|
Please substitute a hydroxyl in the molecule CCCOc1ccc(C(=O)NCC(=O)NN=Cc2ccc(O)c(OCC)c2)cc1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCOc1ccc(C(=O)NCC(=O)NN=Cc2ccc(O)c(OCC)c2)cc1
|
CCCOc1ccc(C(=O)NCC(=O)NN=Cc2ccc(CHO)c(OCC)c2)cc1
|
aldehyde
|
hydroxyl
|
7667bdda-fbfd-44bf-a505-47cc464ae2a9
|
sub
|
Please substitute a hydroxyl in the molecule CN1C(=O)CCC1(O)CC#C[Si](C)(C)C with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN1C(=O)CCC1(O)CC#C[Si](C)(C)C
|
CN1C(=O)CCC1(S)CC#C[Si](C)(C)C
|
thiol
|
hydroxyl
|
82fa93c1-a1d2-44b9-8aa9-5b544d94b7d8
|
sub
|
Please substitute a hydroxyl in the molecule CC(C)(C)c1cc(C(=O)[O-])cc(NCCOCCO)n1 with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)c1cc(C(=O)[O-])cc(NCCOCCO)n1
|
CC(C)(C)c1cc(C(=O)[O-])cc(NCCOCCCl)n1
|
halo
|
hydroxyl
|
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