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 |
|---|---|---|---|---|---|---|
97fa82a9-4d05-4e02-a493-16e8a7e423c8
|
add
|
Please add a hydroxyl to the molecule CCCCn1nc(C(=O)Nc2ccc(OCC#N)cc2)c2ccccc2c1=O.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCn1nc(C(=O)Nc2ccc(OCC#N)cc2)c2ccccc2c1=O.
|
CCCCn1nc(C(=O)Nc2ccc(OCC#N)cc2)c2cccc(O)c2c1=O
|
hydroxyl
| null |
b3ab4d9a-1461-4183-90cc-bfbf57b6eceb
|
add
|
Modify the molecule CCOC(=O)C(C)(C)CN(c1nc(Cl)ncc1[N+](=O)[O-])C1CCCC1 by adding a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)C(C)(C)CN(c1nc(Cl)ncc1[N+](=O)[O-])C1CCCC1
|
CCOC(=O)C(C)(C)CN(c1nc(Cl)nc(CC=O)c1[N+](=O)[O-])C1CCCC1
|
aldehyde
| null |
b69ba555-3be7-4e7e-804e-ace9ab924685
|
delete
|
Please remove a halo from the molecule Cc1ccc(S(=O)(=O)N2C=CCC(Br)C23CCCC3=O)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(S(=O)(=O)N2C=CCC(Br)C23CCCC3=O)cc1.
|
Cc1ccc(S(=O)(=O)N2C=CCCC23CCCC3=O)cc1
| null |
halo
|
854e1d69-605a-453b-88dd-84bdde99de7a
|
delete
|
Modify the molecule O=C(C[NH+]1CCC2(CC1)OCCO2)Nc1nc2c(s1)CCC2 by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(C[NH+]1CCC2(CC1)OCCO2)Nc1nc2c(s1)CCC2
|
C1Cc2nc([NH+]3CCC4(CC3)OCCO4)sc2C1
| null |
amide
|
c604e122-4344-4049-bed9-f66eda5480c7
|
add
|
Please add a benzene ring to the molecule Cc1cc(=O)cc(C)n1-c1cc(Br)ccn1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(=O)cc(C)n1-c1cc(Br)ccn1.
|
Cc1cc(=O)cc(Cc2ccccc2)n1-c1cc(Br)ccn1
|
benzene
| null |
88492b51-e902-4432-bb98-a6a6cdab40ff
|
delete
|
Please remove a amide from the molecule NC(=O)C(CCC(F)(F)F)C(CC1CC1)C(=O)NC1N=C(c2ccccc2)c2cccc3c2N(CC(F)(F)CO3)C1=O.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NC(=O)C(CCC(F)(F)F)C(CC1CC1)C(=O)NC1N=C(c2ccccc2)c2cccc3c2N(CC(F)(F)CO3)C1=O.
|
O=C(NC1N=C(c2ccccc2)c2cccc3c2N(CC(F)(F)CO3)C1=O)C(CCC(F)(F)F)CC1CC1
| null |
amide
|
1dfe2529-d548-4649-9980-38e825955b3c
|
delete
|
Modify the molecule O=S(=O)(Oc1ccc2c(c1)C1(COC=N1)C1=C(C=CCO1)O2)C(F)(F)F by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=S(=O)(Oc1ccc2c(c1)C1(COC=N1)C1=C(C=CCO1)O2)C(F)(F)F
|
O=S(=O)(Oc1ccc2c(c1)C1(COC=N1)C1=C(C=CCO1)O2)C(F)F
| null |
halo
|
b07c8ce1-003b-4f64-a09b-7b4422cbce39
|
delete
|
Please remove a benzene ring from the molecule CCCCc1ccc(C(NC(=O)COc2ccc(OC)cc2)c2cccs2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCc1ccc(C(NC(=O)COc2ccc(OC)cc2)c2cccs2)cc1.
|
CCCCC(NC(=O)COc1ccc(OC)cc1)c1cccs1
| null |
benzene
|
7e03bf84-8e17-46d8-8e5b-a32f6df9a381
|
delete
|
Please remove a halo from the molecule CCC[NH2+]CC(C)(C)CN(CC)c1cccc(F)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC[NH2+]CC(C)(C)CN(CC)c1cccc(F)c1.
|
CCC[NH2+]CC(C)(C)CN(CC)c1ccccc1
| null |
halo
|
d323765b-0d3b-494b-94f8-3115e8a68ce6
|
add
|
Modify the molecule CC1CCC(CNC(=O)c2c(O)cccc2O)C[NH2+]1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CCC(CNC(=O)c2c(O)cccc2O)C[NH2+]1
|
CC1CCC(CNC(=O)c2c(O)ccc(O)c2O)C[NH2+]1
|
hydroxyl
| null |
0a208e0a-f342-42ae-9fda-e02c197d54b8
|
add
|
Modify the molecule O=C(c1cc(Cl)cc(Cl)c1)N1CCC(c2nc(-c3ccc(Cl)cc3F)no2)CC1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(c1cc(Cl)cc(Cl)c1)N1CCC(c2nc(-c3ccc(Cl)cc3F)no2)CC1
|
O=C(c1cc(Cl)cc(Cl)c1)N1CCC(c2nc(-c3ccc(Cl)cc3F)no2)CC1O
|
hydroxyl
| null |
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
|
524ec31e-5af2-4cd3-ab44-69cf3b654d35
|
delete
|
Please remove a benzene ring from the molecule CCOc1ccc(C(=O)Cn2nc(C)ccc2=O)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1ccc(C(=O)Cn2nc(C)ccc2=O)cc1.
|
CCOC(=O)Cn1nc(C)ccc1=O
| null |
benzene
|
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
|
3656f61d-5499-4bd8-ab97-7e9a9717cc56
|
add
|
Please add a carboxyl to the molecule CCOC(=O)C(CCCCCOC(C)=O)(C(=O)OCC)C(=O)OCC.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)C(CCCCCOC(C)=O)(C(=O)OCC)C(=O)OCC.
|
CCOC(=O)C(CCCCCOC(C)=O)(C(=O)OCC)C(=O)OCCC(=O)O
|
carboxyl
| null |
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
|
a8fe88dd-7615-48f7-9579-5d8f78840fee
|
delete
|
Modify the molecule CCOC(=O)Oc1ccc(C(=O)NC2CCN(C(=O)CCc3cccc(F)c3)CC2)cc1 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)Oc1ccc(C(=O)NC2CCN(C(=O)CCc3cccc(F)c3)CC2)cc1
|
CCOC(=O)Oc1ccc(C(=O)NC2CCN(C(=O)CCc3ccccc3)CC2)cc1
| null |
halo
|
7ce8251b-6a1e-4736-921a-b50400aa2597
|
delete
|
Modify the molecule CC1(C)Cc2cc(CNc3cccc(NC(N)=O)c3)ccc2O1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1(C)Cc2cc(CNc3cccc(NC(N)=O)c3)ccc2O1
|
CC1(C)Cc2cc(CNc3cccc(NC(N)=O)c3)ccc2O1
| null |
benzene
|
6a6e7e9f-33f7-4033-beb0-0337791a7451
|
sub
|
Modify the molecule CC(c1ccoc1)N1C(=[NH2+])CCC(=[NH2+])N1O by substituting a hydroxyl with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(c1ccoc1)N1C(=[NH2+])CCC(=[NH2+])N1O
|
CC(c1ccoc1)N1C(=[NH2+])CCC(=[NH2+])N1S
|
thiol
|
hydroxyl
|
42adf584-37d6-4bff-a871-f573d5842c90
|
add
|
Modify the molecule C[NH+]1CCN(c2ccc(C(=O)N3CCC4(CC3)CC(=O)c3cc(Cl)ccc3O4)cc2[N+](=O)[O-])CC1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+]1CCN(c2ccc(C(=O)N3CCC4(CC3)CC(=O)c3cc(Cl)ccc3O4)cc2[N+](=O)[O-])CC1
|
C[NH+]1CCN(c2ccc(C(=O)N3CCC4(CC3)CC(=O)c3cc(Cl)cc(-c5ccccc5)c3O4)cc2[N+](=O)[O-])CC1
|
benzene
| null |
05e9933e-f6e8-4842-9be1-9adfd39c851b
|
sub
|
Please substitute a hydroxyl in the molecule C=CCC(O)(CC=C)CNC(=O)C1CCC(=O)N(C2CCCC2)C1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CCC(O)(CC=C)CNC(=O)C1CCC(=O)N(C2CCCC2)C1
|
C=CCC(CC=C)(CNC(=O)C1CCC(=O)N(C2CCCC2)C1)NO
|
nitro
|
hydroxyl
|
63fed2b4-927e-4ab0-9d32-9ebc0e2702e9
|
sub
|
Please substitute a hydroxyl in the molecule Nc1cc(F)c(Cl)cc1NC1(CO)CCCCC1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Nc1cc(F)c(Cl)cc1NC1(CO)CCCCC1
|
Nc1cc(F)c(Cl)cc1NC1(CNO)CCCCC1
|
nitro
|
hydroxyl
|
db3bf90d-3926-49cc-b0b8-7ce7e9e525c5
|
add
|
Modify the molecule Cc1nn(C)c(C)c1C(=O)C(C)C by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nn(C)c(C)c1C(=O)C(C)C
|
Cc1nn(C)c(C)c1C(=O)C(C)Cc1ccccc1
|
benzene
| null |
3e353b3b-20dd-4355-bf15-5423996c5429
|
add
|
Please add a benzene ring to the molecule O=C(NCC(=O)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1)c1ccco1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NCC(=O)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1)c1ccco1.
|
O=C(NC(C(=O)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1)c1ccccc1)c1ccco1
|
benzene
| null |
88b5a70b-67b3-475c-b500-9685131eedb6
|
sub
|
Please substitute a halo in the molecule CCCNc1ccc(C(=O)Nc2ccc(Br)c(C)c2)cn1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCNc1ccc(C(=O)Nc2ccc(Br)c(C)c2)cn1
|
CCCNc1ccc(C(=O)Nc2ccc(NO)c(C)c2)cn1
|
nitro
|
halo
|
eb4d188c-ab1b-4ef0-9444-c17f980de284
|
sub
|
Please substitute a hydroxyl in the molecule CCCCC(O)c1cc(F)ccc1C with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCC(O)c1cc(F)ccc1C
|
CCCCC(C(=O)O)c1cc(F)ccc1C
|
carboxyl
|
hydroxyl
|
08c0cc56-be89-468f-93ac-cdb3754f8c5d
|
delete
|
Modify the molecule Nc1cc(C(F)(F)F)cc(N2CCC([NH+]3CCCC3)C2)n1 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Nc1cc(C(F)(F)F)cc(N2CCC([NH+]3CCCC3)C2)n1
|
Nc1cc(C(F)F)cc(N2CCC([NH+]3CCCC3)C2)n1
| null |
halo
|
076c1fd8-4894-4925-b344-72d305f9a8cf
|
delete
|
Modify the molecule O=S(=O)(NCc1cccc(I)c1)c1cnc(Cl)c(Br)c1 by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=S(=O)(NCc1cccc(I)c1)c1cnc(Cl)c(Br)c1
|
O=S(=O)(Cc1cccc(I)c1)c1cnc(Cl)c(Br)c1
| null |
amine
|
e9b5f601-0ff9-4261-88c6-7a104591d341
|
add
|
Modify the molecule COc1ccc(C(O)C2CCC[NH2+]2)cc1NC(C)=O by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(C(O)C2CCC[NH2+]2)cc1NC(C)=O
|
CC(=O)Nc1cc(C(O)C2CCC[NH2+]2)ccc1OCC(=O)O
|
carboxyl
| null |
a13c976a-4db8-4dbb-a66e-a1eab0803ec1
|
add
|
Modify the molecule CC(C(=O)NCc1ccc(OCC2CC2)nc1)n1c(-c2cccs2)n[nH]c1=S by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C(=O)NCc1ccc(OCC2CC2)nc1)n1c(-c2cccs2)n[nH]c1=S
|
CC(C(=O)NCc1ccc(OCC2CC2)nc1)n1c(-c2cc(-c3ccccc3)cs2)n[nH]c1=S
|
benzene
| null |
f519bba3-e15b-4ff2-955a-24a4cbd0fc1b
|
delete
|
Modify the molecule CC(C)(C)n1sc(-c2ccccc2)c(Cl)c1=O by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)n1sc(-c2ccccc2)c(Cl)c1=O
|
CC(C)(C)n1scc(Cl)c1=O
| null |
benzene
|
ba59417b-9d7f-4df8-96c2-9a9445ba9c91
|
delete
|
Modify the molecule COc1ccc(NC(CO)CO)cc1OC by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(NC(CO)CO)cc1OC
|
COc1ccc(C(CO)CO)cc1OC
| null |
amine
|
4f1d1663-4929-496a-9fe9-bcc12d5fa5bf
|
delete
|
Please remove a benzene ring from the molecule O=C(COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCCc1ccccc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCCc1ccccc1.
|
CCNC(=O)COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
| null |
benzene
|
a9edf89e-b364-41bb-91ce-c63755a140db
|
sub
|
Please substitute a halo in the molecule COCCOc1c(Cl)cccc1NC(=O)N(C)Cc1ccc(OC)cc1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCCOc1c(Cl)cccc1NC(=O)N(C)Cc1ccc(OC)cc1
|
COCCOc1c(C=O)cccc1NC(=O)N(C)Cc1ccc(OC)cc1
|
aldehyde
|
halo
|
4f7f0c2d-0c54-48e2-bb9d-d748906370de
|
sub
|
Please substitute a hydroxyl in the molecule Cc1cc(Cl)ccc1C(=O)NC1(CO)CCC1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(Cl)ccc1C(=O)NC1(CO)CCC1
|
Cc1cc(Cl)ccc1C(=O)NC1(C(NO2))CCC1
|
nitro
|
hydroxyl
|
0909572c-f266-4be2-b13c-054a29d77906
|
sub
|
Please substitute a halo in the molecule N#Cc1nc(CC(c2ccc(Oc3nc4cc(C(F)(F)F)ccc4s3)cc2)C(F)(F)F)[nH]c1C#N with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#Cc1nc(CC(c2ccc(Oc3nc4cc(C(F)(F)F)ccc4s3)cc2)C(F)(F)F)[nH]c1C#N
|
N#Cc1nc(CC(c2ccc(Oc3nc4cc(C(F)(F)C(=O)O)ccc4s3)cc2)C(F)(F)F)[nH]c1C#N
|
carboxyl
|
halo
|
9b6d63b4-e8b8-4461-ab2d-a3d4ba867e93
|
add
|
Modify the molecule CCC(=O)N1CC2(C[NH+](Cc3nccs3)C2)c2c(n(C)c3cc(OC)ccc23)C1CO by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(=O)N1CC2(C[NH+](Cc3nccs3)C2)c2c(n(C)c3cc(OC)ccc23)C1CO
|
CCC(=O)N1CC2(C[NH+](Cc3nccs3)C2)c2c(n(CO)c3cc(OC)ccc23)C1CO
|
hydroxyl
| null |
661d6b2a-1726-4dab-81b0-5ee7e1e4656d
|
add
|
Please add a benzene ring to the molecule [NH3+]C1(CNC(=O)CSc2ccccc2)CCCCC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
[NH3+]C1(CNC(=O)CSc2ccccc2)CCCCC1.
|
[NH3+]C1(CNC(=O)CSc2ccccc2)CCC(c3ccccc3)CC1
|
benzene
| null |
7dfc5856-99f0-41c8-b6cc-aa6eea679265
|
sub
|
Please substitute a halo in the molecule O=C1C(Cl)=C(Nc2ccc(F)c(Cl)c2)C(=O)N1c1cc(Cl)ccc1Cl with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C1C(Cl)=C(Nc2ccc(F)c(Cl)c2)C(=O)N1c1cc(Cl)ccc1Cl
|
O=C1C(S)=C(Nc2ccc(F)c(Cl)c2)C(=O)N1c1cc(Cl)ccc1Cl
|
thiol
|
halo
|
8a12ce5f-4ee6-4883-ae6e-5650f862f7aa
|
add
|
Modify the molecule CC(CCC(=O)[O-])[NH2+]Cc1cscn1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(CCC(=O)[O-])[NH2+]Cc1cscn1
|
CC([NH2+]Cc1cscn1)C(CC(=O)[O-])c1ccccc1
|
benzene
| null |
716fce1b-cdb8-4452-8f95-7c2262cae948
|
add
|
Please add a benzene ring to the molecule CCN(Cc1ccccn1)c1ccc(CC[NH3+])cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCN(Cc1ccccn1)c1ccc(CC[NH3+])cc1.
|
CCN(Cc1cccc(-c2ccccc2)n1)c1ccc(CC[NH3+])cc1
|
benzene
| null |
c159c990-186c-45a5-bceb-3e6af592256d
|
add
|
Modify the molecule O=[N+]([O-])c1c(Nc2cccc(C(F)(F)F)c2)ncnc1Nc1nc2ccccc2s1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=[N+]([O-])c1c(Nc2cccc(C(F)(F)F)c2)ncnc1Nc1nc2ccccc2s1
|
O=[N+]([O-])c1c(Nc2cccc(C(F)(F)F)c2)ncnc1Nc1nc2c(-c3ccccc3)cccc2s1
|
benzene
| null |
6f6bf6f4-83dd-41b6-9e0f-330662c4faf5
|
sub
|
Modify the molecule CC(O)C(NC(=O)C(CS)NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CCCC[NH3+])C(=O)[O-] by substituting a hydroxyl with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(O)C(NC(=O)C(CS)NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CCCC[NH3+])C(=O)[O-]
|
CC(C(=O)O)C(NC(=O)C(CS)NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CCCC[NH3+])C(=O)[O-]
|
carboxyl
|
hydroxyl
|
d04c14a4-5bff-4399-959a-bcb1b75f5cd0
|
sub
|
Modify the molecule Cc1cccc2sc(N(CC[NH+]3CCOCC3)C(=O)Cc3ccc(F)cc3)nc12 by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cccc2sc(N(CC[NH+]3CCOCC3)C(=O)Cc3ccc(F)cc3)nc12
|
Cc1cccc2sc(N(CC[NH+]3CCOCC3)C(=O)Cc3ccc(C#N)cc3)nc12
|
nitrile
|
halo
|
0573fa22-ad1a-4f49-8161-35eb719edb81
|
add
|
Modify the molecule CC(Nc1cncc(Br)c1)c1cc(F)ccc1N1CCC(O)CC1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(Nc1cncc(Br)c1)c1cc(F)ccc1N1CCC(O)CC1
|
CC(Nc1cncc(Br)c1)c1cc(F)ccc1N1CCC(O)C(c2ccccc2)C1
|
benzene
| null |
88a33726-1b4a-4979-9340-44555f3dba5c
|
sub
|
Please substitute a halo in the molecule COc1ccc(-c2oc3c(C#N)cc(OC)cc3c2I)cc1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(-c2oc3c(C#N)cc(OC)cc3c2I)cc1
|
COc1ccc(-c2oc3c(C#N)cc(OC)cc3c2S)cc1
|
thiol
|
halo
|
de1956ce-a12c-4bde-82dc-010e95d7b243
|
sub
|
Modify the molecule Fc1cc(Cl)ccc1NC(c1ccc(Cl)cc1)C1CC1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Fc1cc(Cl)ccc1NC(c1ccc(Cl)cc1)C1CC1
|
O=C(O)c1cc(Cl)ccc1NC(c1ccc(Cl)cc1)C1CC1
|
carboxyl
|
halo
|
109a8c14-fc1c-4479-aa03-4e396152f419
|
delete
|
Please remove a amide from the molecule CCC(C)C([NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCCCCCCCCCCCCNC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])C(C)CC.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(C)C([NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCCCCCCCCCCCCNC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])C(C)CC.
|
CCC(C)C([NH3+])C(Cc1ccccc1)C(Cc1ccccc1)CCCCCCCCCCCCCC(Cc1ccccc1)C(Cc1ccccc1)C([NH3+])C(C)CC
| null |
amide
|
8f45aed2-719d-4b44-8476-a6bdeb516819
|
delete
|
Modify the molecule O=C1COc2ccc(C3CC(C(=O)[O-])[NH2+]CO3)cc2N1 by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C1COc2ccc(C3CC(C(=O)[O-])[NH2+]CO3)cc2N1
|
O=C([O-])C1CC(c2ccc3c(c2)O3)OC[NH2+]1
| null |
amide
|
11bdf069-6ca4-4a01-9fc2-f99418ccf6b3
|
add
|
Please add a hydroxyl to the molecule C=CC(=O)OC(C=CC(C)=CCCOCc1ccc(OC)cc1)CC=CC.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CC(=O)OC(C=CC(C)=CCCOCc1ccc(OC)cc1)CC=CC.
|
C=CC(=O)OC(C=C(O)C(C)=CCCOCc1ccc(OC)cc1)CC=CC
|
hydroxyl
| null |
037efc8e-8a67-4d40-9781-4aebb5fdda1c
|
delete
|
Modify the molecule CCC(C)CN(C)C(=O)c1n[nH]c(C(C)C)c1S(=O)(=O)Cl by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(C)CN(C)C(=O)c1n[nH]c(C(C)C)c1S(=O)(=O)Cl
|
CCC(C)C(C)n1[nH]c(C(C)C)c-1S(=O)(=O)Cl
| null |
amide
|
ff9cf602-8a1b-4b91-9b61-8a24d432dca5
|
sub
|
Please substitute a halo in the molecule O=C([O-])CC1CCC[NH2+]C1c1ccc(C(F)(F)F)cc1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C([O-])CC1CCC[NH2+]C1c1ccc(C(F)(F)F)cc1
|
O=C([O-])CC1CCC[NH2+]C1c1ccc(C(O)(F)F)cc1
|
hydroxyl
|
halo
|
dd0501f0-70c0-4021-9267-db50a3d6ea7e
|
add
|
Please add a hydroxyl to the molecule O=C(NCCOCC(F)F)N1CCc2nnc(N3CCCOCC3)cc2C1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NCCOCC(F)F)N1CCc2nnc(N3CCCOCC3)cc2C1.
|
O=C(NC(O)COCC(F)F)N1CCc2nnc(N3CCCOCC3)cc2C1
|
hydroxyl
| null |
c1238a9f-dc3f-4493-9b3a-a75d1a4ef95c
|
delete
|
Please remove a benzene ring from the molecule CC12CCC3c4ccc(OCc5ccccc5)cc4CCC3C1C(C(=O)[O-])CO2.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC12CCC3c4ccc(OCc5ccccc5)cc4CCC3C1C(C(=O)[O-])CO2.
|
COc1ccc2c(c1)CCC1C2CCC2(C)OCC(C(=O)[O-])C12
| null |
benzene
|
af3ca804-a847-478b-9a74-c3e3163de1d4
|
sub
|
Please substitute a halo in the molecule Cc1cc(C[NH+]2C3CCC2CC(=O)C3)ccc1F with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(C[NH+]2C3CCC2CC(=O)C3)ccc1F
|
Cc1cc(C[NH+]2C3CCC2CC(=O)C3)ccc1O
|
hydroxyl
|
halo
|
c35c29af-72a3-4eb0-95fe-015ba9da8b7e
|
add
|
Modify the molecule COC1CC(C(C)(C)OC)CC(C)=C1C by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC1CC(C(C)(C)OC)CC(C)=C1C
|
COC1CC(C(C)(C)OC)C(c2ccccc2)C(C)=C1C
|
benzene
| null |
8c6c8c4e-a573-4fac-bbab-7c594e4ea0e1
|
delete
|
Please remove a amine from the molecule COC(=O)c1sc(NC(C)CCCC(C)C)nc1C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)c1sc(NC(C)CCCC(C)C)nc1C.
|
COC(=O)c1sc(C(C)CCCC(C)C)nc1C
| null |
amine
|
4290e6e0-9e90-43fd-90c0-1ca8a4454816
|
sub
|
Please substitute a halo in the molecule NC(=O)C12CC3CC(C1)C(NC(=O)C1CN(S(=O)(=O)c4ccc(Br)cc4F)CCO1)C(C3)C2 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NC(=O)C12CC3CC(C1)C(NC(=O)C1CN(S(=O)(=O)c4ccc(Br)cc4F)CCO1)C(C3)C2
|
N#Cc1ccc(S(=O)(=O)N2CCOC(C(=O)NC3C4CC5CC3CC(C(N)=O)(C5)C4)C2)c(F)c1
|
nitrile
|
halo
|
071b1e80-0ce4-4e1e-bb6c-603ca4a74be1
|
delete
|
Modify the molecule Cc1nc(C[NH+](C)Cc2ccccc2C(N)=[NH2+])cs1 by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nc(C[NH+](C)Cc2ccccc2C(N)=[NH2+])cs1
|
Cc1nc(C[NH+](C)Cc2ccccc2CN)cs1
| null |
amine
|
1a6cd72a-2241-4d33-b084-f5a03b94e716
|
sub
|
Modify the molecule [C-]#[N+]c1ccc(Cl)cc1CC(=O)NC(C)(C)C by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
[C-]#[N+]c1ccc(Cl)cc1CC(=O)NC(C)(C)C
|
[C-]#[N+]c1ccc(C#N)cc1CC(=O)NC(C)(C)C
|
nitrile
|
halo
|
144b2096-4c8c-4b9e-b305-8d4815b97329
|
add
|
Modify the molecule CC(C)C(CC[NH3+])c1ccc2c(c1)COCC2 by adding a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)C(CC[NH3+])c1ccc2c(c1)COCC2
|
CC(C)C(CC[NH3+])c1cc2c(cc1C#N)CCOC2
|
nitrile
| null |
01b9db10-ab06-4d96-9b9e-6f532fb8fcb9
|
add
|
Please add a benzene ring to the molecule CCn1c(CN2C(=O)c3ccccc3C2=O)nc2ccc(Br)cc21.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCn1c(CN2C(=O)c3ccccc3C2=O)nc2ccc(Br)cc21.
|
CCn1c(CN2C(=O)c3ccc(-c4ccccc4)cc3C2=O)nc2ccc(Br)cc21
|
benzene
| null |
0657bf57-16a0-42ce-b2c1-f2fbe76254f8
|
add
|
Modify the molecule CCCCn1c([O-])c2n(c1=O)C(c1ccccc1OC)c1[nH]c3ccccc3c1C2 by adding a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCn1c([O-])c2n(c1=O)C(c1ccccc1OC)c1[nH]c3ccccc3c1C2
|
CCCCn1c([O-])c2n(c1=O)C(c1ccccc1OC)c1[nH]c3c(CC=O)cccc3c1C2
|
aldehyde
| null |
3284ff23-ec22-4252-a968-e8e69b8fcd17
|
delete
|
Modify the molecule C#CCc1ccc(Br)c(Oc2cccnc2)c1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C#CCc1ccc(Br)c(Oc2cccnc2)c1
|
C#CC(Br)Oc1cccnc1
| null |
benzene
|
44c9e9be-3851-4f70-a321-dfa041d48d57
|
add
|
Modify the molecule CC(C)NC(=O)c1csc(-c2ccccn2)n1 by adding a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)NC(=O)c1csc(-c2ccccn2)n1
|
CC(CN)NC(=O)c1csc(-c2ccccn2)n1
|
amine
| null |
a4373e95-b5c4-4b32-a8c7-0cb20936d568
|
sub
|
Modify the molecule Cc1c(-c2csc(NCc3ccccc3)n2)c2cc(Cl)ccc2n1Cc1ccccc1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1c(-c2csc(NCc3ccccc3)n2)c2cc(Cl)ccc2n1Cc1ccccc1
|
Cc1c(-c2csc(NCc3ccccc3)n2)c2cc(NO)ccc2n1Cc1ccccc1
|
nitro
|
halo
|
6ca98c9e-9834-484c-83ff-8fb2c328ea57
|
add
|
Please add a hydroxyl to the molecule CC(N)=NC1CC2CCC1[NH+](C)C2.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(N)=NC1CC2CCC1[NH+](C)C2.
|
CC(N)=NC1CC2CCC1[NH+](C)C2O
|
hydroxyl
| null |
396d0ba4-c09a-40e6-a9b2-21801faf9e21
|
sub
|
Modify the molecule Cc1nc(C(=O)N2CC[NH+](C)C(c3nc(C4CC4)no3)C2)ccc1C#N by substituting a nitrile with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nc(C(=O)N2CC[NH+](C)C(c3nc(C4CC4)no3)C2)ccc1C#N
|
Cc1nc(C(=O)N2CC[NH+](C)C(c3nc(C4CC4)no3)C2)ccc1O
|
hydroxyl
|
nitrile
|
ce3189b2-054f-40b6-9567-4d96ee442c49
|
add
|
Modify the molecule COc1ccc(C(C[NH3+])N2CCCC2)c(Cl)c1 by adding a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(C(C[NH3+])N2CCCC2)c(Cl)c1
|
COc1ccc(C(C[NH3+])N2CCCC2)c(Cl)c1N
|
amine
| null |
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
|
a98b08e7-1841-4c67-9a02-310dd19d1a9d
|
add
|
Modify the molecule CCc1cnc(CCNC(NCCNS(C)(=O)=O)=[NH+]C)s1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1cnc(CCNC(NCCNS(C)(=O)=O)=[NH+]C)s1
|
CCc1cnc(CCNC(NCC(NS(C)(=O)=O)c2ccccc2)=[NH+]C)s1
|
benzene
| null |
24e97fc8-8c46-4fb6-b523-fbc0370906c5
|
delete
|
Please remove a benzene ring from the molecule COc1ccccc1CCN1CC(C(=O)Nc2ccc(C)c(Cl)c2)CC1=O.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccccc1CCN1CC(C(=O)Nc2ccc(C)c(Cl)c2)CC1=O.
|
COCCN1CC(C(=O)Nc2ccc(C)c(Cl)c2)CC1=O
| null |
benzene
|
bfaffd69-6466-483c-96e6-138c0f82148b
|
sub
|
Modify the molecule C=CCc1cc(CC=Cc2ccccc2)c(O)c(OC)c1 by substituting a hydroxyl with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CCc1cc(CC=Cc2ccccc2)c(O)c(OC)c1
|
C=CCc1cc(CC=Cc2ccccc2)c(S)c(OC)c1
|
thiol
|
hydroxyl
|
18235887-46a6-4645-9aba-b09d677251c9
|
add
|
Modify the molecule Cc1cc(CNC(=O)N2CC[NH+]3CCCCC3C2)no1 by adding a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(CNC(=O)N2CC[NH+]3CCCCC3C2)no1
|
O=CCCc1cc(CNC(=O)N2CC[NH+]3CCCCC3C2)no1
|
aldehyde
| null |
c0330412-59ac-4cd3-9498-e1315c0f09a4
|
delete
|
Please remove a halo from the molecule O=C([O-])CCCOc1c(F)cc(-c2cccc(SCC3CC3)n2)cc1F.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C([O-])CCCOc1c(F)cc(-c2cccc(SCC3CC3)n2)cc1F.
|
O=C([O-])CCCOc1ccc(-c2cccc(SCC3CC3)n2)cc1F
| null |
halo
|
dede5586-3e50-4106-8708-8cfa07864739
|
add
|
Modify the molecule O=C1CNC(=O)C(NC(=O)Cc2ccccc2)C1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C1CNC(=O)C(NC(=O)Cc2ccccc2)C1
|
O=C1CNC(=O)C(NC(=O)Cc2ccccc2O)C1
|
hydroxyl
| null |
aef7a5c1-fc02-4b74-bffe-4a607e08da55
|
add
|
Modify the molecule COCC1CCCC[NH+]1C1CC([NH3+])C1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCC1CCCC[NH+]1C1CC([NH3+])C1
|
COCC1CC(c2ccccc2)CC[NH+]1C1CC([NH3+])C1
|
benzene
| null |
e514de3c-6c3f-484b-a8bb-41f87e7ac4bc
|
add
|
Please add a hydroxyl to the molecule CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)NCc1ccc(-n2cnc3ccccc32)nc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)NCc1ccc(-n2cnc3ccccc32)nc1.
|
CS(=O)(=O)Cc1nc2c(O)cccc2n1CC(=O)NCc1ccc(-n2cnc3ccccc32)nc1
|
hydroxyl
| null |
f83f60a6-44b1-4df9-a8b5-6ebca9565815
|
delete
|
Modify the molecule CCCCCCN(CCCCCC)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCCN(CCCCCC)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1
|
CCCCCCN(CCCCCC)Nc1c2ccccc2nc2ccccc12
| null |
benzene
|
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
|
f1938970-70bd-4670-9580-5726092a2a23
|
sub
|
Please substitute a halo in the molecule [NH3+]C1CCn2c(nc3c(Cl)cccc32)C1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
[NH3+]C1CCn2c(nc3c(Cl)cccc32)C1
|
[NH3+]C1CCn2c(nc3c(C(=O)[OH])cccc32)C1
|
carboxyl
|
halo
|
38bfcc8f-cb5a-4011-a035-79e880c80e5a
|
sub
|
Please substitute a hydroxyl in the molecule Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)NO)c1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)NO)c1
|
Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)NS)c1
|
thiol
|
hydroxyl
|
9bad734a-d186-49e5-ab5b-3e3cb9de3136
|
add
|
Modify the molecule COc1cc([NH+]=C(N)SC)cc(OC)c1OC by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc([NH+]=C(N)SC)cc(OC)c1OC
|
COc1cc([NH+]=C(N)SC)c(-c2ccccc2)c(OC)c1OC
|
benzene
| null |
6d7511ee-3deb-4ff0-ad93-37cef10a6b0e
|
sub
|
Please substitute a halo in the molecule CCCc1nc(COc2ccc(Cl)cc2CO)no1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCc1nc(COc2ccc(Cl)cc2CO)no1
|
CCCc1nc(COc2ccc(S)cc2CO)no1
|
thiol
|
halo
|
0bf2dd8a-86a0-46a3-a030-9222ca9ad8a9
|
add
|
Please add a benzene ring to the molecule C[NH2+]Cc1ccnc(-c2ccc(-c3c(C)cccc3C)cc2CO)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH2+]Cc1ccnc(-c2ccc(-c3c(C)cccc3C)cc2CO)c1.
|
C[NH2+]Cc1ccnc(-c2ccc(-c3c(C)cccc3C)cc2C(O)c2ccccc2)c1
|
benzene
| null |
6aac9ebb-fc19-4bc9-92a1-f96b75534173
|
delete
|
Please remove a amine from the molecule O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])c(C=Nc3ccc(Nc4nc(O)nc(Nc5ccc(N=Nc6ccc7c(S(=O)(=O)[O-])cccc7c6S(=O)(=O)[O-])cc5)n4)cc3)ccc12.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])c(C=Nc3ccc(Nc4nc(O)nc(Nc5ccc(N=Nc6ccc7c(S(=O)(=O)[O-])cccc7c6S(=O)(=O)[O-])cc5)n4)cc3)ccc12.
|
O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])c(C=Nc3ccc(Nc4nc(O)nc(-c5ccc(N=Nc6ccc7c(S(=O)(=O)[O-])cccc7c6S(=O)(=O)[O-])cc5)n4)cc3)ccc12
| null |
amine
|
1085195a-1b92-4d5f-8b63-509244e4024a
|
sub
|
Modify the molecule COc1cccc(C2CC(CO)CC[NH2+]2)c1 by substituting a hydroxyl with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cccc(C2CC(CO)CC[NH2+]2)c1
|
COc1cccc(C2CC(CS)CC[NH2+]2)c1
|
thiol
|
hydroxyl
|
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
|
31b8b83a-b81d-49dc-8eb3-1489f05dac67
|
add
|
Please add a aldehyde to the molecule CCC(C(=O)NCc1ccc(C([NH3+])C2CCCc3ccc(Cc4cc(-c5ccccc5)ccn4)nc32)c(CO)c1)c1ccccc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(C(=O)NCc1ccc(C([NH3+])C2CCCc3ccc(Cc4cc(-c5ccccc5)ccn4)nc32)c(CO)c1)c1ccccc1.
|
CCC(C(=O)NCc1cc(CO)c(C([NH3+])C2CCCc3ccc(Cc4cc(-c5ccccc5)ccn4)nc32)cc1CC=O)c1ccccc1
|
aldehyde
| null |
b08a6934-2491-4e87-a6e1-5b5051ee7514
|
sub
|
Please substitute a hydroxyl in the molecule O=C([O-])C1CCCN(C(=O)c2ccncc2O)C1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C([O-])C1CCCN(C(=O)c2ccncc2O)C1
|
O=C([O-])C1CCCN(C(=O)c2cc([N+](=O)[O-])nccc2)C1
|
nitro
|
hydroxyl
|
68f8f8ea-419a-4dc2-bbc6-c6fafedb4fe3
|
sub
|
Modify the molecule Cc1nn(CCC(=O)Nc2ccc(C[NH+]3CCCCC3)cc2)c(C)c1Cl by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nn(CCC(=O)Nc2ccc(C[NH+]3CCCCC3)cc2)c(C)c1Cl
|
Cc1nn(CCC(=O)Nc2ccc(C[NH+]3CCCCC3)cc2)c(C)c1O
|
hydroxyl
|
halo
|
33b909a0-a65f-473f-a21e-c12c66aad423
|
sub
|
Please substitute a halo in the molecule CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)C(Cc1ccccc1)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)C(Cc1ccccc1)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1
|
CCOc1ccccc1N(CC(=O)N(Cc1ccc(S)cc1Cl)C(Cc1ccccc1)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1
|
thiol
|
halo
|
cdaa877f-f1fa-4873-9edc-45a72253732e
|
add
|
Modify the molecule COc1cc(OC)cc(C(=O)NCCc2nc(-c3ccc(O)cc3)cs2)c1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(OC)cc(C(=O)NCCc2nc(-c3ccc(O)cc3)cs2)c1
|
COc1cc(OCO)cc(C(=O)NCCc2nc(-c3ccc(O)cc3)cs2)c1
|
hydroxyl
| null |
54dccd7b-8071-4fad-9d97-81baf030443c
|
sub
|
Modify the molecule O=C(NCc1ccc(C[NH+]2CCOCC2)cc1)c1cc2cc(F)ccc2[nH]1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NCc1ccc(C[NH+]2CCOCC2)cc1)c1cc2cc(F)ccc2[nH]1
|
O=C(NCc1ccc(C[NH+]2CCOCC2)cc1)c1cc2cc([N+](=O)[O-])ccc2[nH]1
|
nitro
|
halo
|
61bb4f95-5ce9-4d53-9c8a-f6ed4ce34591
|
delete
|
Please remove a benzene ring from the molecule Cc1ccsc1CN(C)C(=O)Cn1nnc(-c2cccc(F)c2)n1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccsc1CN(C)C(=O)Cn1nnc(-c2cccc(F)c2)n1.
|
Cc1ccsc1CN(C)C(=O)Cn1nnc(F)n1
| null |
benzene
|
31a47f15-6c61-4327-a898-38980660e3cc
|
add
|
Modify the molecule CCCc1ccc(-c2ccc(NC(=O)c3ccccc3)c3c2CNC3=O)cc1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCc1ccc(-c2ccc(NC(=O)c3ccccc3)c3c2CNC3=O)cc1
|
O=C(Nc1ccc(-c2ccc(CCCc3ccccc3)cc2)c2c1C(=O)NC2)c1ccccc1
|
benzene
| null |
cd6a625e-4824-49e0-8b0f-67bba7250817
|
add
|
Please add a hydroxyl to the molecule C[NH+](C)CC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CC[NH+](C)CC4)cc3)nc3c2SCC3)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+](C)CC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CC[NH+](C)CC4)cc3)nc3c2SCC3)c1.
|
C[NH+](CO)CC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CC[NH+](C)CC4)cc3)nc3c2SCC3)c1
|
hydroxyl
| null |
7b295bc8-e87f-48f9-a362-5bed2faeb2fe
|
sub
|
Please substitute a halo in the molecule O=C(C1COC1)N1CC[NH+](CC2=C(c3ccc(Cl)cc3)[NH2+]C3CNC(C4CC4)=CN23)CC1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(C1COC1)N1CC[NH+](CC2=C(c3ccc(Cl)cc3)[NH2+]C3CNC(C4CC4)=CN23)CC1
|
O=C(C1COC1)N1CC[NH+](CC2=C(c3ccc(S)cc3)[NH2+]C3CNC(C4CC4)=CN23)CC1
|
thiol
|
halo
|
ee0a671a-81d9-4d67-a165-a9971be82c6d
|
add
|
Modify the molecule OCCC1CCCC[NH+]1Cc1nc2cc(F)c(F)cc2[nH]1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
OCCC1CCCC[NH+]1Cc1nc2cc(F)c(F)cc2[nH]1
|
OCCC1CCCC(O)[NH+]1Cc1nc2cc(F)c(F)cc2[nH]1
|
hydroxyl
| null |
f03b84e3-f0ef-4b0f-ba3c-22c3cc79df62
|
sub
|
Please substitute a halo in the molecule C=C(C)OC(=O)c1cccc(C)c1CCl with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=C(C)OC(=O)c1cccc(C)c1CCl
|
C=C(C)OC(=O)c1cccc(C)c1CNO
|
nitro
|
halo
|
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