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 |
|---|---|---|---|---|---|---|
cfcfedea-9399-4b73-8260-40b06fe31668
|
sub
|
Please substitute a halo in the molecule COc1cccc(N2CCC(F)(C(=O)[O-])C2)c1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cccc(N2CCC(F)(C(=O)[O-])C2)c1
|
COc1cccc(N2CCC(O)(C(=O)[O-])C2)c1
|
hydroxyl
|
halo
|
fd23d902-cb98-4030-97b7-1628fade1c00
|
sub
|
Modify the molecule Cc1cc(Br)ccc1NC(=O)CCn1cnc2ccccc21 by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(Br)ccc1NC(=O)CCn1cnc2ccccc21
|
Cc1cc(S)ccc1NC(=O)CCn1cnc2ccccc21
|
thiol
|
halo
|
1b1ef2f9-a00e-4cc4-a432-6eab47929b41
|
sub
|
Please substitute a halo in the molecule CCc1nn(C)c2c1[nH]c(=S)n2-c1ccc(I)cc1Cl with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1nn(C)c2c1[nH]c(=S)n2-c1ccc(I)cc1Cl
|
CCC(=O)c1nn(C)c2c1[nH]c(=S)n2-c1ccccc1
|
aldehyde
|
halo
|
aaf06576-07a5-4f56-8fac-bbb5410afb54
|
sub
|
Modify the molecule O=C([O-])Cn1cc(NS(=O)(=O)c2cccc(Cl)c2Cl)cn1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C([O-])Cn1cc(NS(=O)(=O)c2cccc(Cl)c2Cl)cn1
|
O=C([O-])Cn1cc(NS(=O)(=O)c2cccc(C(=O)[OH])c2Cl)cn1
|
carboxyl
|
halo
|
b7a980a0-384f-4d43-92ac-aecfe5ee496c
|
sub
|
Please substitute a halo in the molecule CCOC(=O)Cc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)Cc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1
|
CCOC(=O)Cc1ccc(NC(=O)CN(c2ccc(O)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1
|
hydroxyl
|
halo
|
bd9b4ceb-bfd5-4243-ab40-026be24034ad
|
sub
|
Please substitute a halo in the molecule CCN(CC)C(=O)c1ccc(NC(=O)C[NH+]2CCC(C(=O)NCC(=O)Nc3ccc(C(=O)NCC(C)C)c(Cl)c3)CC2)c(C)c1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCN(CC)C(=O)c1ccc(NC(=O)C[NH+]2CCC(C(=O)NCC(=O)Nc3ccc(C(=O)NCC(C)C)c(Cl)c3)CC2)c(C)c1
|
CCN(CC)C(=O)c1ccc(NC(=O)C[NH+]2CCC(C(=O)NCC(=O)Nc3ccc(C(=O)NCC(C)C)c(S)c3)CC2)c(C)c1
|
thiol
|
halo
|
efff4929-f4df-41ab-871a-762b9ca55ecd
|
sub
|
Please substitute a halo in the molecule Cc1cc(C(=O)Nc2ccc(F)c(F)c2)ccc1NC(=O)C1CCCN1C(=O)C1CC[NH+](CC(=O)Nc2cc(C(=O)NC3CCCC3)ccc2Cl)CC1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(C(=O)Nc2ccc(F)c(F)c2)ccc1NC(=O)C1CCCN1C(=O)C1CC[NH+](CC(=O)Nc2cc(C(=O)NC3CCCC3)ccc2Cl)CC1
|
Cc1cc(C(=O)Nc2ccc(C#N)c(F)c2)ccc1NC(=O)C1CCCN1C(=O)C1CC[NH+](CC(=O)Nc2cc(C(=O)NC3CCCC3)ccc2Cl)CC1
|
nitrile
|
halo
|
c63d9322-eb17-4358-a167-0f0d238aef03
|
sub
|
Modify the molecule CCCCn1c(C(C)[NH+](Cc2ccccc2)Cc2ccc(O)cc2Cl)c[nH+]c1-c1cccc(F)c1 by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCn1c(C(C)[NH+](Cc2ccccc2)Cc2ccc(O)cc2Cl)c[nH+]c1-c1cccc(F)c1
|
CCCCn1c(C(C)[NH+](Cc2ccccc2)Cc2ccc(O)cc2S)c[nH+]c1-c1cccc(F)c1
|
thiol
|
halo
|
08e8f558-246f-4c4b-8f4e-fdaf14f8df61
|
sub
|
Please substitute a halo in the molecule CC(C)(C)C(=O)C(Cc1cccc(C(F)(F)F)c1)NC(=O)c1ncn(-c2cc(Cl)c([O-])c(Cl)c2)n1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)C(=O)C(Cc1cccc(C(F)(F)F)c1)NC(=O)c1ncn(-c2cc(Cl)c([O-])c(Cl)c2)n1
|
CC(C)(C)C(=O)C(Cc1cccc(C(F)(F)C#N)c1)NC(=O)c1ncn(-c2cc(Cl)c([O-])c(Cl)c2)n1
|
nitrile
|
halo
|
261cba25-e964-49a8-8562-41c0f41bb292
|
sub
|
Please substitute a hydroxyl in the molecule O=C(NCCC(=O)N(CCO)C1CC1)c1ccoc1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NCCC(=O)N(CCO)C1CC1)c1ccoc1
|
CC(=O)CCN(C(=O)CCNC(=O)c1ccoc1)C1CC1
|
aldehyde
|
hydroxyl
|
b7786e94-4072-42cc-86ae-a9a8bd9a7fd0
|
sub
|
Please substitute a hydroxyl in the molecule CCOc1ccc2c(c1)nc(CCCO)n2CCC(C)=O with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1ccc2c(c1)nc(CCCO)n2CCC(C)=O
|
CCOc1ccc2c(c1)nc(CCCC(=O)O)n2CCC(C)=O
|
carboxyl
|
hydroxyl
|
c1b9fbd2-a5e9-4179-950b-23a873e78d94
|
sub
|
Please substitute a hydroxyl in the molecule CCCOC(=O)c1ccc(N2C(=O)C(O)=C(c3ccc(OC)cc3OC)C2c2cccc(OCCC)c2)cc1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCOC(=O)c1ccc(N2C(=O)C(O)=C(c3ccc(OC)cc3OC)C2c2cccc(OCCC)c2)cc1
|
CC(=O)C1=C(c2ccc(OC)cc2OC)C(c2cccc(OCCC)c2)N(c2ccc(C(=O)OCCC)cc2)C1=O
|
aldehyde
|
hydroxyl
|
32416782-f093-41c6-9373-004caf0cc55b
|
sub
|
Please substitute a nitrile in the molecule N#Cc1ccc(C(=O)C(C#N)C(=O)C2CC2)cc1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#Cc1ccc(C(=O)C(C#N)C(=O)C2CC2)cc1
|
O=[N+]([O-])c1ccc(C(=O)C(C#N)C(=O)C2CC2)cc1
|
nitro
|
nitrile
|
82bfdd0d-a850-4b16-816c-0906d0a147a1
|
sub
|
Please substitute a hydroxyl in the molecule O=C(Cc1cccc(F)c1)N1CCC(O)C2(CCCO2)C1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Cc1cccc(F)c1)N1CCC(O)C2(CCCO2)C1
|
CC(=O)C1CCN(C(=O)Cc2cccc(F)c2)CC12CCCO2
|
aldehyde
|
hydroxyl
|
87f956c0-0cc2-480c-9a22-8dbe5eac90bb
|
sub
|
Please substitute a hydroxyl in the molecule CCC([NH3+])C(CO)N(C)C(C)CC with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC([NH3+])C(CO)N(C)C(C)CC
|
CCC([NH3+])C(CC(=O)[OH])N(C)C(C)CC
|
carboxyl
|
hydroxyl
|
80e1355d-c505-4754-995d-d733e67787c3
|
sub
|
Please substitute a halo in the molecule CCCn1cncc1-c1nc(C)c(Br)c(Cl)n1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCn1cncc1-c1nc(C)c(Br)c(Cl)n1
|
CCCn1cncc1-c1nc(C)c(O)c(Cl)n1
|
hydroxyl
|
halo
|
1d2274fc-ec23-4ac7-9e3a-7b87a9c6648f
|
sub
|
Modify the molecule CC(C)(C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1)S(=O)(=O)C1CC1 by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1)S(=O)(=O)C1CC1
|
CC(C)(C(=O)N1CCN(C(=O)c2ccc(S)cc2)CC1)S(=O)(=O)C1CC1
|
thiol
|
halo
|
d180715b-2a7c-4631-af4f-3989e1a36e29
|
sub
|
Modify the molecule CCN(CC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(=O)(=O)c1ccc(Br)cc1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCN(CC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(=O)(=O)c1ccc(Br)cc1
|
CCN(CC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
|
nitro
|
halo
|
2cc73cc9-76d6-4e09-8392-d81e13ab5b16
|
sub
|
Please substitute a halo in the molecule COc1ccc(COC(=O)C2CCCC23NC(=O)NC3=S)c(Br)c1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(COC(=O)C2CCCC23NC(=O)NC3=S)c(Br)c1
|
COc1ccc(COC(=O)C2CCCC23NC(=O)NC3=S)c(C#N)c1
|
nitrile
|
halo
|
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
|
a91df5a9-58ae-4972-ade8-3aff4b0090a4
|
sub
|
Please substitute a nitrile in the molecule CC(CC#N)N(C)C1=CC(=O)CC1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(CC#N)N(C)C1=CC(=O)CC1
|
CC(CS)N(C)C1=CC(=O)CC1
|
thiol
|
nitrile
|
7613df75-3aa6-42d5-a652-2963f42b9c47
|
sub
|
Modify the molecule CC=CCN(C)c1cccc(C#N)c1 by substituting a nitrile with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC=CCN(C)c1cccc(C#N)c1
|
CC=CCN(C)c1cccc(C(=O)O)c1
|
carboxyl
|
nitrile
|
03846281-b9da-4d1f-a633-6825b43787f7
|
sub
|
Please substitute a halo in the molecule Cc1cccc(-c2nc(C(=O)Nc3ccccc3F)nn2-c2ccc(Cl)cc2)c1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cccc(-c2nc(C(=O)Nc3ccccc3F)nn2-c2ccc(Cl)cc2)c1
|
Cc1cccc(-c2nc(C(=O)Nc3ccccc3NO)nn2-c2ccc(Cl)cc2)c1
|
nitro
|
halo
|
0544ebf7-68a9-4c7a-8348-a9426a482503
|
sub
|
Please substitute a halo in the molecule Cc1cc(OCC(=O)N(Cc2c(Cl)cccc2Cl)C(Cc2ccccc2)C(=O)NCC(C)C)cc(C)c1Br with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(OCC(=O)N(Cc2c(Cl)cccc2Cl)C(Cc2ccccc2)C(=O)NCC(C)C)cc(C)c1Br
|
Cc1cc(OCC(=O)N(Cc2c(Cl)cccc2C(=O)O)C(Cc2ccccc2)C(=O)NCC(C)C)cc(C)c1Br
|
carboxyl
|
halo
|
92238714-c87e-4902-988e-e9406e1da29c
|
sub
|
Modify the molecule CC(C)C1CN(c2ccc(C[NH3+])c(C(F)(F)F)c2)C1 by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)C1CN(c2ccc(C[NH3+])c(C(F)(F)F)c2)C1
|
CC(C)C1CN(c2ccc(C[NH3+])c(C(F)(F)C#N)c2)C1
|
nitrile
|
halo
|
12f8a584-b52c-493b-ae17-5d1be6b2ea3f
|
sub
|
Please substitute a hydroxyl in the molecule CN(C)c1ccc2c(c1)N(C)C(N=Nc1ccc(N3CCCC(O)C3)cc1)N2C with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN(C)c1ccc2c(c1)N(C)C(N=Nc1ccc(N3CCCC(O)C3)cc1)N2C
|
CN(C)c1ccc2c(c1)N(C)C(N=Nc1ccc(N3CCCC(S)C3)cc1)N2C
|
thiol
|
hydroxyl
|
76dc30ae-5fb8-421b-b783-2c7b57781b68
|
sub
|
Modify the molecule Cc1c(Cl)cccc1N(C(=O)C(Cl)(Cl)Cl)C1C=CS(=O)(=O)C1 by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1c(Cl)cccc1N(C(=O)C(Cl)(Cl)Cl)C1C=CS(=O)(=O)C1
|
CC(=O)c1cccc(N(C(=O)C(Cl)(Cl)Cl)C2C=CS(=O)(=O)C2)c1C
|
aldehyde
|
halo
|
e62d23f7-9fe8-40f9-88a9-66bd8077fb23
|
sub
|
Please substitute a halo in the molecule COC(=O)c1cc(Cl)c(OC)c(C)c1O with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)c1cc(Cl)c(OC)c(C)c1O
|
COC(=O)c1cc(S)c(OC)c(C)c1O
|
thiol
|
halo
|
631b298b-3e2e-4ce6-9635-7e83b24b0554
|
sub
|
Please substitute a halo in the molecule CCCCCCCCCCCCCCCCCC(OC(=O)C(OC)(c1ccccc1)C(F)(F)F)C1(C(=O)OC)COC(C(C)(C)C)N1C=O with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCCCCCCCCCCCCCC(OC(=O)C(OC)(c1ccccc1)C(F)(F)F)C1(C(=O)OC)COC(C(C)(C)C)N1C=O
|
CCCCCCCCCCCCCCCCCC(OC(=O)C(OC)(c1ccccc1)C(O)(F)F)C1(C(=O)OC)COC(C(C)(C)C)N1C=O
|
hydroxyl
|
halo
|
24d1ea68-97d8-44c4-893f-b1c190c02f81
|
sub
|
Please substitute a halo in the molecule O=C(c1cccc(Cl)c1F)N1CC2CC1C[NH+]2Cc1cccc(Nc2ccn[nH]2)n1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(c1cccc(Cl)c1F)N1CC2CC1C[NH+]2Cc1cccc(Nc2ccn[nH]2)n1
|
O=C(c1cccc(O)c1F)N1CC2CC1C[NH+]2Cc1cccc(Nc2ccn[nH]2)n1
|
hydroxyl
|
halo
|
62b129ff-49b8-476e-bfa5-78781c715c92
|
sub
|
Modify the molecule Cc1ccc(C([NH3+])c2cccc(C(F)(F)F)c2)cc1C by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C([NH3+])c2cccc(C(F)(F)F)c2)cc1C
|
Cc1ccc(C([NH3+])c2cccc(C(O)(F)F)c2)cc1C
|
hydroxyl
|
halo
|
c2498f29-8fda-4268-9c41-b93005af2ad3
|
sub
|
Modify the molecule Cc1ccc(NC(=O)c2cccc(NC(=O)C[NH+]3CCC(C(=O)NC(C(=O)Nc4ccc(F)cc4)C(C)C)CC3)c2C)cc1F by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(NC(=O)c2cccc(NC(=O)C[NH+]3CCC(C(=O)NC(C(=O)Nc4ccc(F)cc4)C(C)C)CC3)c2C)cc1F
|
Cc1ccc(NC(=O)c2cccc(NC(=O)C[NH+]3CCC(C(=O)NC(C(=O)Nc4ccc(C(=O)[OH])cc4)C(C)C)CC3)c2C)cc1F
|
carboxyl
|
halo
|
f797fef3-741f-45b0-9278-36aa1667fb27
|
sub
|
Please substitute a halo in the molecule COc1ccccc1C=CC(=O)Nc1cc(C)c(Cl)cc1OC with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccccc1C=CC(=O)Nc1cc(C)c(Cl)cc1OC
|
COc1ccccc1C=CC(=O)Nc1cc(C)c(NO)cc1OC
|
nitro
|
halo
|
04f5102a-f659-4f0b-bb3e-36b98ee2b8d8
|
sub
|
Modify the molecule N#Cc1c(-c2ccc(Cl)c(Cl)c2)cc(-c2cc3cc(Br)ccc3nc2Cl)nc1N by substituting a nitrile with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#Cc1c(-c2ccc(Cl)c(Cl)c2)cc(-c2cc3cc(Br)ccc3nc2Cl)nc1N
|
Nc1nc(-c2cc3cc(Br)ccc3nc2Cl)cc(-c2ccc(Cl)c(Cl)c2)c1S
|
thiol
|
nitrile
|
43da74b4-d0bf-44a1-8e96-0304bda7ecc4
|
sub
|
Modify the molecule O=C([O-])Cc1nn2c(c1-c1ccc(F)cc1)CCC2 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C([O-])Cc1nn2c(c1-c1ccc(F)cc1)CCC2
|
ONc1ccc(-c2c(CC(=O)[O-])nn3c2CCC3)cc1
|
nitro
|
halo
|
fd1a4e92-0ba3-4e27-ba15-e9762ba18267
|
sub
|
Please substitute a halo in the molecule COc1cc(N(C(C)=O)C2CCCCCC2n2c(=O)c3c(C)onc3c3c(Cl)cccc32)cc(OC)c1OC with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(N(C(C)=O)C2CCCCCC2n2c(=O)c3c(C)onc3c3c(Cl)cccc32)cc(OC)c1OC
|
COc1cc(N(C(C)=O)C2CCCCCC2n2c(=O)c3c(C)onc3c3c(NO2)cccc32)cc(OC)c1OC
|
nitro
|
halo
|
aebb1880-2c23-45e9-992f-7a678cbf9cfc
|
sub
|
Please substitute a halo in the molecule CCn1cc(C)c2c(Br)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c21 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCn1cc(C)c2c(Br)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c21
|
CCn1cc(C)c2c(C#N)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c21
|
nitrile
|
halo
|
fb575fdf-d6df-4374-9376-67af4889b351
|
sub
|
Modify the molecule N#Cc1ccc(NC(=O)c2ccc(C(=O)N3CCCc4ccccc43)cc2)cc1 by substituting a nitrile with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#Cc1ccc(NC(=O)c2ccc(C(=O)N3CCCc4ccccc43)cc2)cc1
|
O=C([OH])c1ccc(NC(=O)c2ccc(C(=O)N3CCCc4ccccc43)cc2)cc1
|
carboxyl
|
nitrile
|
71557bdf-f383-44ec-b8db-53d62095dbcd
|
sub
|
Please substitute a nitrile in the molecule CN(CCCOc1ccc(F)cc1)C(=O)C1CCN(c2ccc(C#N)cn2)CC1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN(CCCOc1ccc(F)cc1)C(=O)C1CCN(c2ccc(C#N)cn2)CC1
|
CN(CCCOc1ccc(F)cc1)C(=O)C1CCN(c2ccc(CHO)cn2)CC1
|
aldehyde
|
nitrile
|
b03e15f2-7777-4404-ae16-f02344ad1518
|
sub
|
Please substitute a hydroxyl in the molecule CCOC(=O)C=C(O)Cc1oc2c(C(C)=O)c(O)c(C)c(O)c2c1C with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)C=C(O)Cc1oc2c(C(C)=O)c(O)c(C)c(O)c2c1C
|
CC(=O)C(=CC(=O)OCC)Cc1oc2c(C(C)=O)c(O)c(C)c(O)c2c1C
|
aldehyde
|
hydroxyl
|
a34bcff8-f392-46c8-ad93-60d2545a1033
|
sub
|
Please substitute a halo in the molecule O=C([O-])CCc1cccc(C(F)(F)F)c1C(F)F with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C([O-])CCc1cccc(C(F)(F)F)c1C(F)F
|
O=C([O-])CCc1cccc(C(F)(F)S)c1C(F)F
|
thiol
|
halo
|
4cf836b4-5082-4eb9-9d92-7b5728c79eb7
|
sub
|
Modify the molecule O=c1nc(-c2ccccc2)c(Br)c(-c2ccccc2)n1-c1ccccc1 by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=c1nc(-c2ccccc2)c(Br)c(-c2ccccc2)n1-c1ccccc1
|
O=C1N=C(-C2=CC=CC=C2)C(=O)C(-C2=CC=CC=C2)N1-C1=CC=CC=C1
|
aldehyde
|
halo
|
e3686aa9-b97f-4323-89a5-712a865b4a75
|
sub
|
Modify the molecule CC1CS(=O)(=O)N(c2ccc(Cl)c(C(=O)Nc3ccccc3C(F)(F)F)c2)C1=O by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CS(=O)(=O)N(c2ccc(Cl)c(C(=O)Nc3ccccc3C(F)(F)F)c2)C1=O
|
CC1CS(=O)(=O)N(c2ccc(C=O)c(C(=O)Nc3ccccc3C(F)(F)F)c2)C1=O
|
aldehyde
|
halo
|
7f3bfb83-b76f-499c-8ed8-ea279452d272
|
sub
|
Please substitute a carboxyl in the molecule CCCCCCCCCCCCC1(CCCCCCCCC)C(C)=[N+](CCC(=O)O)c2ccc(OC)cc21 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCCCCCCCCC1(CCCCCCCCC)C(C)=[N+](CCC(=O)O)c2ccc(OC)cc21
|
CC(=O)CC[N+]1=C(C)C(CCCCCCCCC)(CCCCCCCCCCCC)c2cc(OC)ccc21
|
aldehyde
|
carboxyl
|
b4948d3e-00a4-4c42-ac1c-d275dae757c7
|
sub
|
Please substitute a halo in the molecule CCN(CCC[NH2+]Cc1ccc(Cl)c(F)c1)C(=O)OC(C)(C)C with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCN(CCC[NH2+]Cc1ccc(Cl)c(F)c1)C(=O)OC(C)(C)C
|
CCN(CCC[NH2+]Cc1ccc(NO)c(F)c1)C(=O)OC(C)(C)C
|
nitro
|
halo
|
5f8a00fe-0852-45cf-a461-0ac009204819
|
sub
|
Please substitute a halo in the molecule Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)C[NH+]1CCC(C(=O)NCC(=O)Nc2cccc(C(=O)Nc3ccc(F)cc3)c2)CC1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)C[NH+]1CCC(C(=O)NCC(=O)Nc2cccc(C(=O)Nc3ccc(F)cc3)c2)CC1
|
Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)C[NH+]1CCC(C(=O)NCC(=O)Nc2cccc(C(=O)Nc3ccc(C#N)cc3)c2)CC1
|
nitrile
|
halo
|
fb97dcbf-6b26-4c11-a1f3-dffd99de015d
|
sub
|
Modify the molecule O=C([O-])CCSCC(=O)c1ccc([N+](=O)[O-])cc1 by substituting a nitro with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C([O-])CCSCC(=O)c1ccc([N+](=O)[O-])cc1
|
O=C([O-])CCSCC(=O)c1ccc(I)cc1
|
halo
|
nitro
|
cf6aacc3-56cd-4465-a0b6-f2c9c55ebe7d
|
sub
|
Modify the molecule COc1cc(Cl)c(C)cc1NCc1cn[nH]c1C by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(Cl)c(C)cc1NCc1cn[nH]c1C
|
COc1cc(C#N)c(C)cc1NCc1cn[nH]c1C
|
nitrile
|
halo
|
aea95a98-c1a4-46b7-88cd-e5b7784dd94f
|
sub
|
Modify the molecule FC(F)(F)c1cc(-c2ccc(Br)cc2)n(CC[NH+]2CCOCC2)n1 by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
FC(F)(F)c1cc(-c2ccc(Br)cc2)n(CC[NH+]2CCOCC2)n1
|
FC(F)(S)c1cc(-c2ccc(Br)cc2)n(CC[NH+]2CCOCC2)n1
|
thiol
|
halo
|
c58b1651-5bed-42d7-8fb1-2a96d34f296f
|
sub
|
Please substitute a hydroxyl in the molecule Cn1cc(-c2cc3c(cn2)[nH]c2ncc(F)c(-c4ccc(C(=O)NC5CCCCC5CO)cc4)c23)cn1 with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cn1cc(-c2cc3c(cn2)[nH]c2ncc(F)c(-c4ccc(C(=O)NC5CCCCC5CO)cc4)c23)cn1
|
Cn1cc(-c2cc3c(cn2)[nH]c2ncc(F)c(-c4ccc(C(=O)NC5CCCCC5CBr)cc4)c23)cn1
|
halo
|
hydroxyl
|
96b4c027-dcb9-4f2f-9639-36b64f2806c0
|
sub
|
Please substitute a halo in the molecule CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)CC(C)(OC)CC(C)C(=O)C(C)C2C(SCCN(Cc3c(Cl)cncc3Cl)c3ccc(OC)c(OC4CCCC4)c3)C(=O)OC12C with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)CC(C)(OC)CC(C)C(=O)C(C)C2C(SCCN(Cc3c(Cl)cncc3Cl)c3ccc(OC)c(OC4CCCC4)c3)C(=O)OC12C
|
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)CC(C)(OC)CC(C)C(=O)C(C)C2C(SCCN(Cc3c(Cl)cncc3NO)c3ccc(OC)c(OC4CCCC4)c3)C(=O)OC12C
|
nitro
|
halo
|
a4245ad2-504b-427f-aef5-016a83f26f25
|
sub
|
Please substitute a nitro in the molecule CCOC(=O)C(C#N)c1ccc([N+](=O)[O-])cc1CN(C)C(=O)OCc1ccccc1 with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)C(C#N)c1ccc([N+](=O)[O-])cc1CN(C)C(=O)OCc1ccccc1
|
CCOC(=O)C(C#N)c1ccc(I=O)cc1CN(C)C(=O)OCc1ccccc1
|
halo
|
nitro
|
343e9497-6493-48d7-b138-c93aee5b2490
|
sub
|
Please substitute a hydroxyl in the molecule COc1ccccc1C[NH+]1CCN2C(=O)C(CO)N(C)C(=O)C2C1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccccc1C[NH+]1CCN2C(=O)C(CO)N(C)C(=O)C2C1
|
COc1ccccc1C[NH+]1CCN2C(=O)C(CNO)N(C)C(=O)C2C1
|
nitro
|
hydroxyl
|
2424379d-797a-44c6-99ae-ce0aedd2d108
|
sub
|
Please substitute a hydroxyl in the molecule O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1cc(Cl)ccc1O with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1cc(Cl)ccc1O
|
N#Cc1ccc(Cl)cc1C(=O)Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3
|
nitrile
|
hydroxyl
|
ea4da524-1f5b-4de8-bae0-e2261468ae27
|
sub
|
Modify the molecule COCCC[NH2+]Cc1cccc(Cl)c1 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCCC[NH2+]Cc1cccc(Cl)c1
|
COCCC[NH2+]Cc1cccc(O)c1
|
hydroxyl
|
halo
|
0dd33c4f-c35e-4e05-bfe8-95d4dab468fe
|
sub
|
Modify the molecule COCc1nc2n(n1)CC(NC(=O)Cn1ccc(C(F)F)n1)CC2 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCc1nc2n(n1)CC(NC(=O)Cn1ccc(C(F)F)n1)CC2
|
COCc1nc2n(n1)CC(NC(=O)Cn1ccc(C(F)NO)n1)CC2
|
nitro
|
halo
|
a4a81806-37b0-4f9b-a441-efd48f1135e7
|
sub
|
Modify the molecule Cc1ccc(N2C(=O)C(Cc3ccccc3C)SC2=C(C#N)C(=O)Nc2ccccc2)cc1C by substituting a nitrile with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(N2C(=O)C(Cc3ccccc3C)SC2=C(C#N)C(=O)Nc2ccccc2)cc1C
|
Cc1ccc(N2C(=O)C(Cc3ccccc3C)SC2=C(O)C(=O)Nc2ccccc2)cc1C
|
hydroxyl
|
nitrile
|
dc303807-298e-4fd0-9913-0d5d408e57a3
|
sub
|
Modify the molecule O=C(NCc1ccc(F)cc1)Nc1cc2cnn(-c3ccc(F)cc3)c2cn1 by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NCc1ccc(F)cc1)Nc1cc2cnn(-c3ccc(F)cc3)c2cn1
|
O=C(NCc1ccc(S)cc1)Nc1cc2cnn(-c3ccc(F)cc3)c2cn1
|
thiol
|
halo
|
796dbdd6-8345-416f-8f38-7d4710e11b79
|
sub
|
Please substitute a hydroxyl in the molecule CNC(=O)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(O)COc1ccccc1C with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CNC(=O)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(O)COc1ccccc1C
|
CC(=O)C(COc1ccccc1C)Cn1c(NCC(=O)NC)nc2c1c(=O)n(C)c(=O)n2C
|
aldehyde
|
hydroxyl
|
663b8929-36ab-4d52-ba4b-b777e6c6f947
|
sub
|
Please substitute a nitrile in the molecule CC(C)NC(C)(C#N)C1CC[NH2+]CC1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)NC(C)(C#N)C1CC[NH2+]CC1
|
CC(C)NC(C)([N+](=O)[O-])C1CC[NH2+]CC1
|
nitro
|
nitrile
|
c8f664d6-9391-4442-8bd4-d8dca34e67c8
|
sub
|
Modify the molecule CC(C)n1cc2cc(Br)ccc2n1 by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)n1cc2cc(Br)ccc2n1
|
CC(C)n1cc2cc(S)ccc2n1
|
thiol
|
halo
|
d75fad72-4e4c-432b-bdce-e52325cb185a
|
sub
|
Modify the molecule CC(C)Oc1ccc(C(O)c2ccc(Br)cn2)cc1 by substituting a hydroxyl with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)Oc1ccc(C(O)c2ccc(Br)cn2)cc1
|
CC(C)Oc1ccc(C(Br)c2ccc(Br)cn2)cc1
|
halo
|
hydroxyl
|
2aade303-5729-420d-8c7d-d425424bdd08
|
sub
|
Please substitute a halo in the molecule C[NH2+]C1CSCC1Cc1ccc(F)c(F)c1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH2+]C1CSCC1Cc1ccc(F)c(F)c1
|
C[NH2+]C1CSCC1Cc1ccc(NO)c(F)c1
|
nitro
|
halo
|
561997d2-7910-47f3-b679-1edfb96abd76
|
sub
|
Modify the molecule [NH3+]CC(CO)c1nc2ccccc2s1 by substituting a hydroxyl with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
[NH3+]CC(CO)c1nc2ccccc2s1
|
[NH3+]CC(CI)c1nc2ccccc2s1
|
halo
|
hydroxyl
|
9212b9f0-0d2d-427d-ad33-8b48fd8792fd
|
sub
|
Modify the molecule Fc1ccc(C2CCC(CC[NH2+]CCC3CCC(c4ccc(F)cc4)O3)O2)cc1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Fc1ccc(C2CCC(CC[NH2+]CCC3CCC(c4ccc(F)cc4)O3)O2)cc1
|
ONc1ccc(C2CCC(CC[NH2+]CCC3CCC(c4ccc(F)cc4)O3)O2)cc1
|
nitro
|
halo
|
b3b45038-b655-4e92-a8ec-31bcb0a78ae3
|
sub
|
Modify the molecule COc1ccc(Cl)cc1Nc1nncc(N2CCc3ccccc32)n1 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(Cl)cc1Nc1nncc(N2CCc3ccccc32)n1
|
COc1ccc(O)cc1Nc1nncc(N2CCc3ccccc32)n1
|
hydroxyl
|
halo
|
9ca94153-fa06-40a5-8df2-f5852cb5e268
|
sub
|
Modify the molecule CCNC(=O)NCC1CC1c1c(Cl)ccc2c1CC(CCCCc1ccccc1)O2 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCNC(=O)NCC1CC1c1c(Cl)ccc2c1CC(CCCCc1ccccc1)O2
|
CCNC(=O)NCC1CC1c1c(C(=O)O)ccc2c1CC(CCCCc1ccccc1)O2
|
carboxyl
|
halo
|
f48e621b-be67-432a-a9bd-db6b507dfb8a
|
sub
|
Please substitute a halo in the molecule COc1cc(CC(C)=CC=CC(OC)C2(ON)CC(C(C)OC(C)(C)C(CC=O)OC(=O)C(C)N(C)C(=O)CONC(=O)OCC3c4ccccc4-c4ccccc43)OC(=O)N2)ccc1Cl with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(CC(C)=CC=CC(OC)C2(ON)CC(C(C)OC(C)(C)C(CC=O)OC(=O)C(C)N(C)C(=O)CONC(=O)OCC3c4ccccc4-c4ccccc43)OC(=O)N2)ccc1Cl
|
COc1cc(CC(C)=CC=CC(OC)C2(ON)CC(C(C)OC(C)(C)C(CC=O)OC(=O)C(C)N(C)C(=O)CONC(=O)OCC3c4ccccc4-c4ccccc43)OC(=O)N2)ccc1C(=O)[OH]
|
carboxyl
|
halo
|
3d4fcb0a-8ba1-4a41-8e0e-da54b7c96c05
|
sub
|
Please substitute a hydroxyl in the molecule CCC(O)Cn1nc(-c2ccc(C(N)=O)cc2)nc1-c1cc(C)nc(C)n1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(O)Cn1nc(-c2ccc(C(N)=O)cc2)nc1-c1cc(C)nc(C)n1
|
O=CCCCn1nc(-c2ccc(C(N)=O)cc2)nc1-c1cc(C)nc(C)n1
|
aldehyde
|
hydroxyl
|
24a4e495-391f-42b1-a55a-a7a424c6af38
|
sub
|
Please substitute a halo in the molecule O=C(C1CC1)N1CCc2cc(Br)c(S(=O)(=O)NCCCN3CC[NH+](Cc4ccccc4)CC3)cc21 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(C1CC1)N1CCc2cc(Br)c(S(=O)(=O)NCCCN3CC[NH+](Cc4ccccc4)CC3)cc21
|
O=C(C1CC1)N1CCc2cc(O)c(S(=O)(=O)NCCCN3CC[NH+](Cc4ccccc4)CC3)cc21
|
hydroxyl
|
halo
|
83415959-5ae9-4abb-91aa-cb5a810b6501
|
sub
|
Please substitute a halo in the molecule CCOC(=O)c1ccc(C)c(NC(=O)c2ccc(F)cc2)c1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)c1ccc(C)c(NC(=O)c2ccc(F)cc2)c1
|
CCOC(=O)c1ccc(C)c(NC(=O)c2ccc(NO)cc2)c1
|
nitro
|
halo
|
3cdce90b-2df9-4225-bb85-0882db448ab1
|
sub
|
Modify the molecule CCCn1cc(NCc2csc([N+](=O)[O-])c2)ccc1=O by substituting a nitro with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCn1cc(NCc2csc([N+](=O)[O-])c2)ccc1=O
|
CCCn1cc(NCc2csc([SH]=O)c2)ccc1=O
|
thiol
|
nitro
|
28e79be0-8c8c-4883-aeaf-8dd565d85c02
|
sub
|
Please substitute a halo in the molecule CC(NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1ccc(F)c(Cl)c1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1ccc(F)c(Cl)c1
|
CC(NS(=O)(=O)c1cc(O)ccc1Cl)C(=O)Nc1ccc(F)c(Cl)c1
|
hydroxyl
|
halo
|
7775d0f5-9873-4d3c-afb8-187ff2c86274
|
sub
|
Modify the molecule CCNC(=NCc1ccc(F)c(Cl)c1)N[NH3+] by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCNC(=NCc1ccc(F)c(Cl)c1)N[NH3+]
|
CCNC(=NCc1ccc([N+](=O)[O-])c(Cl)c1)N[NH3+]
|
nitro
|
halo
|
96259848-3b41-4620-b7cb-e8cc9c5315f3
|
sub
|
Please substitute a hydroxyl in the molecule CCCC(C)O[P+]([O-])(Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1)OC(C)CCC with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCC(C)O[P+]([O-])(Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1)OC(C)CCC
|
CCCC(C)O[P+]([O-])(Oc1ccc2c(=O)c(-c3ccc(C#N)cc3)coc2c1)OC(C)CCC
|
nitrile
|
hydroxyl
|
ab5ff807-c833-41e3-ae40-277e757acec8
|
sub
|
Modify the molecule CCN(CC1CCCO1)c1cccc(F)c1CCl by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCN(CC1CCCO1)c1cccc(F)c1CCl
|
CCN(CC1CCCO1)c1cccc(NO)c1CCl
|
nitro
|
halo
|
6602ac11-1d1c-42d6-a035-a6353f216dd2
|
sub
|
Modify the molecule CCC1CCC(O)(c2ccc(OC)c(Br)c2OC)CC1 by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC1CCC(O)(c2ccc(OC)c(Br)c2OC)CC1
|
CCC1CCC(O)(c2ccc(OC)c(C#N)c2OC)CC1
|
nitrile
|
halo
|
fd34dc5e-bb2f-41be-b1c3-10c793e9ef3d
|
sub
|
Please substitute a hydroxyl in the molecule CC(C)(C)OC(=O)N1CCC2=C(CCC(CO)=C2)C1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)OC(=O)N1CCC2=C(CCC(CO)=C2)C1
|
CC(C)(C)OC(=O)N1CCC2=C(CCC(CS)=C2)C1
|
thiol
|
hydroxyl
|
bd5ff72f-2ae0-450c-9bfd-97da986af368
|
sub
|
Modify the molecule COc1cccc(CNc2ccc(C#N)cc2Cl)c1OC by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cccc(CNc2ccc(C#N)cc2Cl)c1OC
|
COc1cccc(C(=O)Nc2ccc(C#N)cc2)c1OC
|
aldehyde
|
halo
|
1b798d56-6e8c-4fa4-8050-1c9359f2847c
|
sub
|
Modify the molecule CNS(=O)(=O)c1ccc(CNC(=O)c2ccc(C)c(F)c2)s1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CNS(=O)(=O)c1ccc(CNC(=O)c2ccc(C)c(F)c2)s1
|
CNS(=O)(=O)c1ccc(CNC(=O)c2ccc(C)c(NO)c2)s1
|
nitro
|
halo
|
65421183-a4cf-4390-a0a6-0356ddcf76bd
|
sub
|
Please substitute a halo in the molecule [NH3+]C(c1ccccc1C1CCC1)C1CCC(F)(F)CC1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
[NH3+]C(c1ccccc1C1CCC1)C1CCC(F)(F)CC1
|
[NH3+]C(c1ccccc1C1CCC1)C1CCC(F)(S)CC1
|
thiol
|
halo
|
e879935b-a135-444e-8184-f440b97fc030
|
sub
|
Please substitute a halo in the molecule O=C(NC1CCc2cn[nH]c2C1)NC1CCOc2ccc(F)cc21 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NC1CCc2cn[nH]c2C1)NC1CCOc2ccc(F)cc21
|
O=C(NC1CCc2cn[nH]c2C1)NC1CCOc2ccc(C=O)cc21
|
aldehyde
|
halo
|
e245b5e9-725b-4d19-9105-b4bbdc635cd2
|
sub
|
Please substitute a halo in the molecule O=C(NCCc1[nH+]ccn1C(F)F)NCCc1[nH+]ccn1C(F)F with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NCCc1[nH+]ccn1C(F)F)NCCc1[nH+]ccn1C(F)F
|
O=C(NCCc1[nH+]ccn1C(F)F)NCCc1[nH+]ccn1C(F)C(=O)[OH]
|
carboxyl
|
halo
|
f9360b75-70ef-42c1-b14c-a93d96524ca8
|
sub
|
Please substitute a halo in the molecule Cn1ncc(Cl)c1S(=O)(=O)Nc1cccc(C[NH3+])c1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cn1ncc(Cl)c1S(=O)(=O)Nc1cccc(C[NH3+])c1
|
Cn1ncc(NO)c1S(=O)(=O)Nc1cccc(C[NH3+])c1
|
nitro
|
halo
|
27be0d57-098d-4587-b967-7021f6c29713
|
sub
|
Please substitute a hydroxyl in the molecule CC(O)C(NC(=O)CNC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])CCC[NH+]=C(N)N)C(=O)NC(CCCC[NH3+])C(=O)[O-] with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(O)C(NC(=O)CNC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])CCC[NH+]=C(N)N)C(=O)NC(CCCC[NH3+])C(=O)[O-]
|
CC(=O)C(NC(=O)CNC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])CCC[NH+]=C(N)N)C(=O)NC(CCCC[NH3+])C(=O)[O-]
|
aldehyde
|
hydroxyl
|
bcb48cbb-3a61-49b1-a0cb-fdffe9c94fb1
|
sub
|
Please substitute a hydroxyl in the molecule OCCNc1nc(NC2CCCCC2)cc(C2CCOC2)n1 with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
OCCNc1nc(NC2CCCCC2)cc(C2CCOC2)n1
|
FCCNc1nc(NC2CCCCC2)cc(C2CCOC2)n1
|
halo
|
hydroxyl
|
72fb8233-a3c5-4e4a-b7ff-63d944e1a748
|
sub
|
Please substitute a halo in the molecule CC1(c2ccccc2Cl)NC(=O)N(CC(=O)NC(c2ccccc2)c2cccs2)C1=O with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1(c2ccccc2Cl)NC(=O)N(CC(=O)NC(c2ccccc2)c2cccs2)C1=O
|
CC1(c2ccccc2O)NC(=O)N(CC(=O)NC(c2ccccc2)c2cccs2)C1=O
|
hydroxyl
|
halo
|
f88fb02b-7651-4f19-8bfa-e28f7151f838
|
sub
|
Please substitute a halo in the molecule Cc1cc(C(=O)N2CCOC(C)C2C)ccc1F with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(C(=O)N2CCOC(C)C2C)ccc1F
|
Cc1cc(C(=O)N2CCOC(C)C2C)ccc1S
|
thiol
|
halo
|
17d29e1e-f769-471a-ad91-09a13916ee6e
|
sub
|
Please substitute a halo in the molecule C=Cc1ccc(COC2CCC3C(=O)C(c4ccc(Cl)cc4)=COC3C2)cc1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=Cc1ccc(COC2CCC3C(=O)C(c4ccc(Cl)cc4)=COC3C2)cc1
|
C=Cc1ccc(COC2CCC3C(=O)C(c4ccc(NO)cc4)=COC3C2)cc1
|
nitro
|
halo
|
ca04013b-62e6-44b0-8bf2-3f9748403d52
|
sub
|
Please substitute a halo in the molecule CC(O)(C[NH+]=C(N)Nc1ccc(OC(F)(F)F)cc1)c1cccs1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(O)(C[NH+]=C(N)Nc1ccc(OC(F)(F)F)cc1)c1cccs1
|
CC(O)(C[NH+]=C(N)Nc1ccc(OC(O)(F)F)cc1)c1cccs1
|
hydroxyl
|
halo
|
f3189ef8-bc9a-4d77-b5e1-760dde49577c
|
sub
|
Modify the molecule Cc1nc(Cl)nc(NC2CCCC(C)CC2)c1N by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nc(Cl)nc(NC2CCCC(C)CC2)c1N
|
Cc1nc([N+](=O)[O-])nc(NC2CCCC(C)CC2)c1N
|
nitro
|
halo
|
65bb5f8f-12ea-4146-8e16-811d1ed02073
|
sub
|
Please substitute a halo in the molecule O=C(Nc1ccc(Cl)cn1)c1ccc(F)cc1Br with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Nc1ccc(Cl)cn1)c1ccc(F)cc1Br
|
O=C(Nc1ccc(S)cn1)c1ccc(F)cc1Br
|
thiol
|
halo
|
abb1e1b0-feca-4d02-8d8f-d864595d8bf6
|
sub
|
Please substitute a hydroxyl in the molecule CCCCCCCCCCCCC=CCCCCC(O)C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCC with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCCCCCCCCC=CCCCCC(O)C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCC
|
CCCCCCCCCCCCC=CCCCCC(NO)C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCC
|
nitro
|
hydroxyl
|
11453a71-2e24-4ff6-bcf9-dac6eb27a18b
|
sub
|
Modify the molecule O=C([O-])c1ccc(Nc2ccc(Cl)c3cccnc23)cc1 by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C([O-])c1ccc(Nc2ccc(Cl)c3cccnc23)cc1
|
O=C([O-])c1ccc(Nc2ccc(C=O)c3cccnc23)cc1
|
aldehyde
|
halo
|
a19c06b5-b0bc-4dee-a36f-562f138ea930
|
sub
|
Modify the molecule COC(=O)c1ccc(F)cc1OCC(C)(C)C[NH+]1CCC2(CC1)Cc1cc(Cl)ccc1O2 by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)c1ccc(F)cc1OCC(C)(C)C[NH+]1CCC2(CC1)Cc1cc(Cl)ccc1O2
|
COC(=O)c1ccc(C#N)cc1OCC(C)(C)C[NH+]1CCC2(CC1)Cc1cc(Cl)ccc1O2
|
nitrile
|
halo
|
0a335bda-0d4a-4d98-8b82-21e84e9d33a5
|
sub
|
Please substitute a halo in the molecule CC(C)C1CC(=O)N(Cc2sccc2Br)C1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)C1CC(=O)N(Cc2sccc2Br)C1
|
CC(C)C1CC(=O)N(Cc2sccc2NO)C1
|
nitro
|
halo
|
f6950de3-a716-4045-bbd0-ef3b82c3845f
|
sub
|
Please substitute a hydroxyl in the molecule COC1OC(COC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2O)C(OCc2ccccc2)C(OC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2O)C1OCc1ccccc1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC1OC(COC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2O)C(OCc2ccccc2)C(OC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2O)C1OCc1ccccc1
|
CC(=O)C1C(OCC2OC(OC)C(OCc3ccccc3)C(OC3OC(COCc4ccccc4)C(OCc4ccccc4)C(OCc4ccccc4)C3O)C2OCc2ccccc2)OC(COCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
|
aldehyde
|
hydroxyl
|
17d3ae79-0071-40cf-be6d-81c33a7af534
|
sub
|
Modify the molecule O=C(C[NH+]1CCC(C(=O)Nc2ccccc2O)CC1)Nc1ccc(N2CCCCCC2)cc1 by substituting a hydroxyl with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(C[NH+]1CCC(C(=O)Nc2ccccc2O)CC1)Nc1ccc(N2CCCCCC2)cc1
|
O=C(C[NH+]1CCC(C(=O)Nc2ccccc2I)CC1)Nc1ccc(N2CCCCCC2)cc1
|
halo
|
hydroxyl
|
60ab80b7-9491-4ae6-9b19-02ac045d58d9
|
sub
|
Please substitute a nitrile in the molecule Cc1csc(SCC(=O)Nc2c(C#N)c3c(n2CC2CCCO2)CCCC3)n1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1csc(SCC(=O)Nc2c(C#N)c3c(n2CC2CCCO2)CCCC3)n1
|
Cc1csc(SCC(=O)Nc2c(S)c3c(n2CC2CCCO2)CCCC3)n1
|
thiol
|
nitrile
|
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
|
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