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 |
|---|---|---|---|---|---|---|
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
|
9f88ce10-b0f2-4739-b1a4-d2c034f196c6
|
sub
|
Please substitute a halo in the molecule NC(=[NH2+])NCCCC(NC(=O)C1CSSCC(NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)c2ccc(C(F)(F)F)cc2)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CCCNC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)N2CCCC2C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=O)C(=O)N1)C(N)=O with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NC(=[NH2+])NCCCC(NC(=O)C1CSSCC(NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)c2ccc(C(F)(F)F)cc2)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CCCNC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)N2CCCC2C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=O)C(=O)N1)C(N)=O
|
NC(=[NH2+])NCCCC(NC(=O)C1CSSCC(NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)c2ccc(C(=O)H)cc2)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CCCNC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)N2CCCC2C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=O)C(=O)N1)C(N)=O
|
aldehyde
|
halo
|
60790ab1-6596-40cc-b45b-b36e9ac8f70d
|
sub
|
Please substitute a hydroxyl in the molecule Cc1ccc(NC(=O)c2ccc(NCC(O)C(C)(C)C)nc2)cc1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(NC(=O)c2ccc(NCC(O)C(C)(C)C)nc2)cc1
|
Cc1ccc(NC(=O)c2ccc(NCC(C(=O)O)C(C)(C)C)nc2)cc1
|
carboxyl
|
hydroxyl
|
7865c5f0-ca6b-4ae0-88b3-f3d764aa3bf7
|
sub
|
Please substitute a halo in the molecule OCc1ccc(C#Cc2ccc(C(F)C(O)C(F)n3cnnn3)nc2)cc1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
OCc1ccc(C#Cc2ccc(C(F)C(O)C(F)n3cnnn3)nc2)cc1
|
N#CC(c1ccc(C#Cc2ccc(CO)cc2)cn1)C(O)C(F)n1cnnn1
|
nitrile
|
halo
|
ea088875-6ee1-4b89-b578-eb8c3793a8c5
|
sub
|
Please substitute a halo in the molecule O=C(Cn1cnc2ccc(Cl)cc2c1=O)c1ccc(Cl)cc1Cl with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Cn1cnc2ccc(Cl)cc2c1=O)c1ccc(Cl)cc1Cl
|
O=C([OH])c1ccc2ncn(CC(=O)c3ccc(Cl)cc3Cl)c(=O)c2c1
|
carboxyl
|
halo
|
d73c0836-efcc-4933-90a3-701e2a2a1532
|
sub
|
Modify the molecule CC(C)(C)c1nnsc1C(O)Cc1cncs1 by substituting a hydroxyl with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)c1nnsc1C(O)Cc1cncs1
|
CC(C)(C)c1nnsc1C(C#N)Cc1cncs1
|
nitrile
|
hydroxyl
|
a5523dcb-a0b4-47d9-bc03-2bb910b43060
|
sub
|
Please substitute a hydroxyl in the molecule OCC1C(O)C(O)C(O)C[NH+]1CCCCl with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
OCC1C(O)C(O)C(O)C[NH+]1CCCCl
|
OC1C[NH+](CCCCl)C(CI)C(O)C1O
|
halo
|
hydroxyl
|
de8dcd10-46a5-4dd6-9c56-8ac6e724f5c5
|
sub
|
Please substitute a halo in the molecule CN(C)c1cc(CNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Br)ccn1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN(C)c1cc(CNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Br)ccn1
|
CN(C)c1cc(CNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2O)ccn1
|
hydroxyl
|
halo
|
6ba7ef8b-2a57-42f3-bdde-fc2984c1a223
|
sub
|
Please substitute a halo in the molecule CN(CCC(F)(F)F)Cc1cc(F)cc(C[NH3+])c1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN(CCC(F)(F)F)Cc1cc(F)cc(C[NH3+])c1
|
CN(CCC(F)(F)S)Cc1cc(F)cc(C[NH3+])c1
|
thiol
|
halo
|
8e3431cc-520e-4bd5-ae73-d785e3886e30
|
sub
|
Please substitute a nitrile in the molecule Cc1csc(CNc2cc(C)[nH+]c(C)c2C#N)n1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1csc(CNc2cc(C)[nH+]c(C)c2C#N)n1
|
Cc1csc(CNc2cc(C)[nH+]c(C)c2C(=O)[OH])n1
|
carboxyl
|
nitrile
|
73df1ffb-1cc2-4487-a2b3-12e2d40f2e90
|
sub
|
Modify the molecule CC(=O)c1cc(Cl)ccc1OCc1c(F)cccc1Cl by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)c1cc(Cl)ccc1OCc1c(F)cccc1Cl
|
CC(=O)c1cc(O)ccc1OCc1c(F)cccc1Cl
|
hydroxyl
|
halo
|
af765465-25b4-49f8-b670-3725c1b1845e
|
sub
|
Please substitute a hydroxyl in the molecule C[NH2+]C(c1cn(C)c2ccccc12)C1(CO)CCC1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH2+]C(c1cn(C)c2ccccc12)C1(CO)CCC1
|
C[NH2+]C(c1cn(C)c2ccccc12)C1(CNO)CCC1
|
nitro
|
hydroxyl
|
b78edde7-7c19-411c-9f45-aae0e0a62928
|
sub
|
Please substitute a halo in the molecule CCCc1nc(Cl)c(I)c(CC(C)C)n1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCc1nc(Cl)c(I)c(CC(C)C)n1
|
CCCc1nc(O)c(I)c(CC(C)C)n1
|
hydroxyl
|
halo
|
240d9815-4276-423c-aad5-2e3f410f4749
|
sub
|
Please substitute a halo in the molecule COCCC(CC(=O)c1ccc(F)cn1)NC(=O)OC(C)(C)C with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCCC(CC(=O)c1ccc(F)cn1)NC(=O)OC(C)(C)C
|
COCCC(CC(=O)c1ccc(C(=O)O)cn1)NC(=O)OC(C)(C)C
|
carboxyl
|
halo
|
3591e1a2-9664-4599-8748-e0038f27104f
|
sub
|
Please substitute a halo in the molecule Cc1nc(Nc2ccc(C#N)cc2)cc(C(=O)Nc2cccc(F)c2)n1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nc(Nc2ccc(C#N)cc2)cc(C(=O)Nc2cccc(F)c2)n1
|
Cc1nc(Nc2ccc(C#N)cc2)cc(C(=O)Nc2cccc([N+](=O)[O-])c2)n1
|
nitro
|
halo
|
f6a4625e-4280-498d-9fc8-d107ee5e9052
|
sub
|
Modify the molecule O=C(NC(CO)C(=O)OCC(=O)c1ccccc1)OCC1c2ccccc2-c2ccccc21 by substituting a hydroxyl with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NC(CO)C(=O)OCC(=O)c1ccccc1)OCC1c2ccccc2-c2ccccc21
|
O=C([OH])CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC(=O)c1ccccc1
|
carboxyl
|
hydroxyl
|
47c22aa0-2d2a-4d1f-9c25-1da51054b60d
|
sub
|
Modify the molecule CCOC(=O)c1cn(C)c2ccc(F)cc2c1=[NH+]c1ccc(-c2ccccc2)cc1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)c1cn(C)c2ccc(F)cc2c1=[NH+]c1ccc(-c2ccccc2)cc1
|
CCOC(=O)c1cn(C)c2ccc(C(=O)[OH])cc2c1=[NH+]c1ccc(-c2ccccc2)cc1
|
carboxyl
|
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
|
61dca8d4-4033-4779-bed3-3b9c3133e773
|
sub
|
Please substitute a halo in the molecule CC(c1ccc(Cl)cc1Cl)N1C(=O)C(O)C(C)(CO)C1=O with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(c1ccc(Cl)cc1Cl)N1C(=O)C(O)C(C)(CO)C1=O
|
CC(c1ccc(O)cc1Cl)N1C(=O)C(O)C(C)(CO)C1=O
|
hydroxyl
|
halo
|
c92c53ee-49c5-4f34-9902-562bec9d40e5
|
sub
|
Please substitute a nitrile in the molecule COCCN(CCC#N)c1cccc(C(=O)OC)c1N with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCCN(CCC#N)c1cccc(C(=O)OC)c1N
|
COCCN(CCNO)c1cccc(C(=O)OC)c1N
|
nitro
|
nitrile
|
9ff6f4b2-f917-4aad-960c-a305c8494240
|
sub
|
Modify the molecule COc1ccc(C=C2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1OC by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(C=C2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1OC
|
COc1ccc(C=C2C(=O)NC(=O)N(c3cccc(C(O)(F)F)c3)C2=O)cc1OC
|
hydroxyl
|
halo
|
51309018-82f4-4928-a7c4-c1f83fc9b30a
|
sub
|
Please substitute a halo in the molecule NC(=O)Oc1ccc(-c2nc(C3CCc4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]c2Cl)cn1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NC(=O)Oc1ccc(-c2nc(C3CCc4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]c2Cl)cn1
|
NC(=O)Oc1ccc(-c2nc(C3CCc4nc(-c5cc(O)ccc5-n5cnnn5)cc(=O)n43)[nH]c2Cl)cn1
|
hydroxyl
|
halo
|
131b4a27-22d5-4aa7-9549-23f9c9c88bb6
|
sub
|
Please substitute a hydroxyl in the molecule COC(C)CC1(CO)CCC1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(C)CC1(CO)CCC1
|
COC(C)CC1(CC#N)CCC1
|
nitrile
|
hydroxyl
|
1d357959-5581-43a5-90e3-6bd69102544a
|
sub
|
Please substitute a nitrile in the molecule CC(=O)c1cc(C#N)ccc1Sc1ccc(Cl)cc1 with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)c1cc(C#N)ccc1Sc1ccc(Cl)cc1
|
CC(=O)c1cc(Br)ccc1Sc1ccc(Cl)cc1
|
halo
|
nitrile
|
906eb644-59e3-43c2-ad84-1f513cdc5301
|
sub
|
Please substitute a hydroxyl in the molecule COC(=O)C=CCC(O)C(C)C=Cc1ccc(OC)cc1 with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)C=CCC(O)C(C)C=Cc1ccc(OC)cc1
|
COC(=O)C=CCC(Cl)C(C)C=Cc1ccc(OC)cc1
|
halo
|
hydroxyl
|
6dedc7e8-9671-4460-84f7-45fa1f75042b
|
sub
|
Please substitute a hydroxyl in the molecule O=C(C1CCCN1c1nccc(Nc2ccccc2)n1)N1CCC(O)C1 with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(C1CCCN1c1nccc(Nc2ccccc2)n1)N1CCC(O)C1
|
O=C(C1CCCN1c1nccc(Nc2ccccc2)n1)N1CCC(I)C1
|
halo
|
hydroxyl
|
daf22062-5ff2-4488-af2a-72bcbadd39e8
|
sub
|
Please substitute a hydroxyl in the molecule CCC(CC)(CC1OC(n2ccc3c(=O)nc(N)[nH]c32)C(O)C1O)OP(=O)([O-])C(C)(O)CC with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(CC)(CC1OC(n2ccc3c(=O)nc(N)[nH]c32)C(O)C1O)OP(=O)([O-])C(C)(O)CC
|
CCC(CC)(CC1OC(n2ccc3c(=O)nc(N)[nH]c32)C(C(=O)O)C1O)OP(=O)([O-])C(C)(O)CC
|
carboxyl
|
hydroxyl
|
c4d2332c-73ad-4ec2-a2f6-5a4d17faf7d3
|
sub
|
Modify the molecule CCNc1ncc(Cl)c(N(CCC#N)CCOC)n1 by substituting a nitrile with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCNc1ncc(Cl)c(N(CCC#N)CCOC)n1
|
CCNc1ncc(Cl)c(N(CCI)CCOC)n1
|
halo
|
nitrile
|
b1059366-8cb3-443f-a04f-861f17b4d930
|
sub
|
Modify the molecule O=C(Nc1cc(Cl)ccc1OCC1CCCO1)c1ccc(COc2ccc(F)cc2)o1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Nc1cc(Cl)ccc1OCC1CCCO1)c1ccc(COc2ccc(F)cc2)o1
|
O=C([OH])c1ccc(OCC2CCCO2)c(NC(=O)c2ccc(COc3ccc(F)cc3)o2)c1
|
carboxyl
|
halo
|
8cfc779a-456c-4c2c-b23c-5cced1945631
|
sub
|
Please substitute a halo in the molecule O=C1NC(=O)c2c(-c3ccc(Cl)cc3)cc(O)c3cccc1c23 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C1NC(=O)c2c(-c3ccc(Cl)cc3)cc(O)c3cccc1c23
|
O=C1NC(=O)c2c(-c3ccc([N+](=O)[O-])cc3)cc(O)c3cccc1c23
|
nitro
|
halo
|
20adb771-f35f-490c-bb7e-f3fe26dce5cd
|
sub
|
Please substitute a halo in the molecule O=C(OCC(=O)c1cc(Cl)ccc1Cl)c1ccc(-c2ccccc2)cc1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(OCC(=O)c1cc(Cl)ccc1Cl)c1ccc(-c2ccccc2)cc1
|
O=C([OH])c1ccc(C(=O)COC(=O)c2ccc(-c3ccccc3)cc2)cc1
|
carboxyl
|
halo
|
b97f4246-2419-45bf-ad22-5f080c1d896e
|
sub
|
Please substitute a halo in the molecule COc1cc(Cl)ccc1C(=O)Nc1ccc(C(=O)Cl)cn1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(Cl)ccc1C(=O)Nc1ccc(C(=O)Cl)cn1
|
COc1cc(C=O)ccc1C(=O)Nc1ccc(C(=O)Cl)cn1
|
aldehyde
|
halo
|
96329397-3a1a-4e1f-b90c-80c7a7b46c3a
|
sub
|
Please substitute a halo in the molecule COC(C)C[NH+](C)CCCl with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(C)C[NH+](C)CCCl
|
COC(C)C[NH+](C)CCO
|
hydroxyl
|
halo
|
b4ddef0f-c75d-4da0-b2c0-bebb4c95f03d
|
sub
|
Modify the molecule OCCc1ccc(C(F)(F)F)c(F)c1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
OCCc1ccc(C(F)(F)F)c(F)c1
|
ONC(F)(F)c1ccc(CCO)cc1F
|
nitro
|
halo
|
5d2991f5-962e-4a3e-ba29-fccaf0c4a765
|
sub
|
Modify the molecule CCOc1ccc(NS(=O)(=O)c2c(N)cccc2F)cn1 by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1ccc(NS(=O)(=O)c2c(N)cccc2F)cn1
|
CC(=O)c1cccc(N)c1S(=O)(=O)Nc1ccc(OCC)nc1
|
aldehyde
|
halo
|
cd6c0ba8-61d3-4410-a02c-1b3ce9ff7fde
|
sub
|
Please substitute a halo in the molecule CC(C)(C)c1ccc(C(=O)NCC(=O)NCc2cccc(NC(=O)c3ccc(F)cc3)c2)cc1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)c1ccc(C(=O)NCC(=O)NCc2cccc(NC(=O)c3ccc(F)cc3)c2)cc1
|
CC(C)(C)c1ccc(C(=O)NCC(=O)NCc2cccc(NC(=O)c3ccc(C(=O)[OH])cc3)c2)cc1
|
carboxyl
|
halo
|
87f45a1a-8c9c-4df3-92b0-26c2f7bcdeea
|
sub
|
Please substitute a halo in the molecule Cc1nc(Nc2ccc(S(C)(=O)=O)cc2F)c2c(n1)N(C1CCN(C(=O)OC(C)C)CC1)CCO2 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nc(Nc2ccc(S(C)(=O)=O)cc2F)c2c(n1)N(C1CCN(C(=O)OC(C)C)CC1)CCO2
|
CC(=O)c1cc(S(C)(=O)=O)ccc1Nc1nc(C)nc2c1OCCN2C1CCN(C(=O)OC(C)C)CC1
|
aldehyde
|
halo
|
edb6eb4e-5a72-406b-a185-ea29860cb095
|
sub
|
Modify the molecule Cc1cc(O)cc(C)c1CC([NH3+])C(=O)NC(=O)C(C)[NH2+]CCCc1ccccc1 by substituting a hydroxyl with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(O)cc(C)c1CC([NH3+])C(=O)NC(=O)C(C)[NH2+]CCCc1ccccc1
|
Cc1cc(I)cc(C)c1CC([NH3+])C(=O)NC(=O)C(C)[NH2+]CCCc1ccccc1
|
halo
|
hydroxyl
|
9876b7a5-66a7-41cc-81af-475cb322fb0e
|
sub
|
Modify the molecule O=C1C[NH+](Cc2ccccc2)CCCC1CCO by substituting a hydroxyl with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C1C[NH+](Cc2ccccc2)CCCC1CCO
|
ONCCC1CCC[NH+](Cc2ccccc2)CC1=O
|
nitro
|
hydroxyl
|
3a670723-13e8-4d83-a4c8-522c5c76b941
|
sub
|
Please substitute a nitrile in the molecule N#CCCC1(CCC#N)C(=O)c2ccccc2OC1CCc1ccccc1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#CCCC1(CCC#N)C(=O)c2ccccc2OC1CCc1ccccc1
|
N#CCCC1(CCC(=O)[OH])C(=O)c2ccccc2OC1CCc1ccccc1
|
carboxyl
|
nitrile
|
dd3764f2-ba7d-4f03-aca0-66fe0bc00bfc
|
sub
|
Please substitute a halo in the molecule Cc1ccccc1NC(=O)c1ccc(NC(=O)C(NC(=O)C2CC[NH+](CC(=O)Nc3cccc(C(=O)N(C)C)c3C)CC2)C(C)C)cc1Cl with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccccc1NC(=O)c1ccc(NC(=O)C(NC(=O)C2CC[NH+](CC(=O)Nc3cccc(C(=O)N(C)C)c3C)CC2)C(C)C)cc1Cl
|
CC(=O)c1cc(NC(=O)C(NC(=O)C2CC[NH+](CC(=O)Nc3cccc(C(=O)N(C)C)c3C)CC2)C(C)C)ccc1C(=O)Nc1ccccc1C
|
aldehyde
|
halo
|
010a2477-6c28-4e60-897d-74c725ba46a4
|
sub
|
Modify the molecule CCC(c1cccc(O)c1)C(C)C(=O)OC by substituting a hydroxyl with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(c1cccc(O)c1)C(C)C(=O)OC
|
CCC(c1cccc(NO)c1)C(C)C(=O)OC
|
nitro
|
hydroxyl
|
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
|
126df536-1e4a-404b-be21-cd214f0fadee
|
sub
|
Please substitute a hydroxyl in the molecule Cc1cc(Br)ccc1C[NH2+]CCO with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(Br)ccc1C[NH2+]CCO
|
Cc1cc(Br)ccc1C[NH2+]CCC(=O)[OH]
|
carboxyl
|
hydroxyl
|
9360ee0b-3255-435c-9e23-ced9e4b18072
|
sub
|
Please substitute a halo in the molecule NNC(=O)c1ccc(COCC(F)(F)C(F)F)o1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NNC(=O)c1ccc(COCC(F)(F)C(F)F)o1
|
N#CC(F)(COCc1ccc(C(=O)NN)o1)C(F)F
|
nitrile
|
halo
|
dd89b0be-d9dd-45f5-a832-0f4133359365
|
sub
|
Please substitute a halo in the molecule COc1ccc(N(CC(=O)NCCSCc2ccccc2)S(C)(=O)=O)cc1Cl with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(N(CC(=O)NCCSCc2ccccc2)S(C)(=O)=O)cc1Cl
|
COc1ccc(N(CC(=O)NCCSCc2ccccc2)S(C)(=O)=O)cc1[N+](=O)[O-]
|
nitro
|
halo
|
77145fbc-aac5-465c-9084-17c16a0d7dd8
|
sub
|
Please substitute a halo in the molecule O=C(NCCc1ccccc1)c1ccc(F)cc1O with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NCCc1ccccc1)c1ccc(F)cc1O
|
O=C([OH])c1ccc(C(=O)NCCc2ccccc2)c(O)c1
|
carboxyl
|
halo
|
f4160bb3-b94f-4eb0-8ea4-90ae7adcd31a
|
sub
|
Modify the molecule CC(C)c1ccccc1OC(=O)c1ccc(N)cc1O by substituting a hydroxyl with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)c1ccccc1OC(=O)c1ccc(N)cc1O
|
CC(C)c1ccccc1OC(=O)c1ccc(N)cc1C(=O)[OH]
|
carboxyl
|
hydroxyl
|
977068f8-5fe5-4c13-9e15-549632189979
|
sub
|
Please substitute a halo in the molecule Cc1cccc(-n2c(=O)n(C3CCN(C(=O)C4CC[NH+](Cc5ccnc(N)c5)CC4)CC3)c3ccc(F)cc32)n1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cccc(-n2c(=O)n(C3CCN(C(=O)C4CC[NH+](Cc5ccnc(N)c5)CC4)CC3)c3ccc(F)cc32)n1
|
CC(=O)c1ccc2c(c1)n(-c1cccc(C)n1)c(=O)n2C1CCN(C(=O)C2CC[NH+](Cc3ccnc(N)c3)CC2)CC1
|
aldehyde
|
halo
|
0e73adc2-5930-4c83-a7e3-6ebd9b6bc236
|
sub
|
Modify the molecule CC(Oc1ccc(C#N)cc1)C(=O)Nc1cccc(I)c1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(Oc1ccc(C#N)cc1)C(=O)Nc1cccc(I)c1
|
CC(Oc1ccc(C#N)cc1)C(=O)Nc1cccc(NO)c1
|
nitro
|
halo
|
c5cbc7ce-abc2-49c7-a39e-03d61a334b53
|
sub
|
Please substitute a hydroxyl in the molecule CC[NH+](CCOC)CC1(CO)CCOC1 with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC[NH+](CCOC)CC1(CO)CCOC1
|
CC[NH+](CCOC)CC1(CCl)CCOC1
|
halo
|
hydroxyl
|
d926465a-5299-42af-9cd8-022614cf9ab3
|
sub
|
Modify the molecule CC(C)(C[NH3+])c1ccc2c(c1)CC(=O)N2C#N by substituting a nitrile with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C[NH3+])c1ccc2c(c1)CC(=O)N2C#N
|
CC(C)(C[NH3+])c1ccc2c(c1)CC(=O)N2C(=O)[OH]
|
carboxyl
|
nitrile
|
786acb43-7318-4861-b46a-053935217411
|
sub
|
Modify the molecule Cc1nn(C)c(NC2CCCC2C[NH3+])c1C#N by substituting a nitrile with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nn(C)c(NC2CCCC2C[NH3+])c1C#N
|
CC(=O)c1c(C)nn(C)c1NC1CCCC1C[NH3+]
|
aldehyde
|
nitrile
|
fc675a75-7638-4ceb-ad98-dd2d4509ff72
|
sub
|
Please substitute a halo in the molecule CCOc1ccc(Br)cc1C(=O)c1c(C)cccc1N with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1ccc(Br)cc1C(=O)c1c(C)cccc1N
|
CC(=O)c1ccc(OCC)c(C(=O)c2c(C)cccc2N)c1
|
aldehyde
|
halo
|
21a0cc5e-f59c-4d9f-bb34-5704d83ae042
|
sub
|
Modify the molecule C[N+]1([NH2+]CCCCOc2cccc(C[NH+]3CCCCC3)c2)C=NC(CO)=N1 by substituting a hydroxyl with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[N+]1([NH2+]CCCCOc2cccc(C[NH+]3CCCCC3)c2)C=NC(CO)=N1
|
C[N+]1([NH2+]CCCCOc2cccc(C[NH+]3CCCCC3)c2)C=NC(CNO)=N1
|
nitro
|
hydroxyl
|
133ae758-5ba4-4a65-a7e3-c8a3e0baa8fd
|
sub
|
Modify the molecule COc1ccc(N2C(=O)[N+](=Cc3ccccc3)N=C2O)cc1 by substituting a hydroxyl with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(N2C(=O)[N+](=Cc3ccccc3)N=C2O)cc1
|
COc1ccc(N2C(=O)[N+](=Cc3ccccc3)N=C2I)cc1
|
halo
|
hydroxyl
|
c01a7f14-515a-4dfa-9620-e76c92b5a027
|
sub
|
Please substitute a hydroxyl in the molecule C=C(C(O)=C(c1nc2ccc(C(N)=O)cc2[nH]1)[NH+](C)C)c1ccc(CBr)cc1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=C(C(O)=C(c1nc2ccc(C(N)=O)cc2[nH]1)[NH+](C)C)c1ccc(CBr)cc1
|
C=C(C(C(=O)O)=C(c1nc2ccc(C(N)=O)cc2[nH]1)[NH+](C)C)c1ccc(CBr)cc1
|
carboxyl
|
hydroxyl
|
a27f54fa-b7ae-49b2-8648-b5b85badfb17
|
sub
|
Modify the molecule COc1ccc(C(=O)Cc2cnc(C)c(-n3cc(-c4cncc(N5CC[NH+](C)CC5)c4)nn3)c2)cc1C(F)(F)F by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(C(=O)Cc2cnc(C)c(-n3cc(-c4cncc(N5CC[NH+](C)CC5)c4)nn3)c2)cc1C(F)(F)F
|
COc1ccc(C(=O)Cc2cnc(C)c(-n3cc(-c4cncc(N5CC[NH+](C)CC5)c4)nn3)c2)cc1C(F)(F)C(=O)O
|
carboxyl
|
halo
|
e8d655c5-3293-4cef-8134-c11e6c9c2a46
|
sub
|
Please substitute a halo in the molecule Cc1cc(N)cc(C)c1Oc1ccc(O)c(-c2ccc(C(F)(F)F)cc2)c1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(N)cc(C)c1Oc1ccc(O)c(-c2ccc(C(F)(F)F)cc2)c1
|
Cc1cc(N)cc(C)c1Oc1ccc(O)c(-c2ccc(C(F)(F)NO)cc2)c1
|
nitro
|
halo
|
d5e97fc6-a0d6-4018-8cee-6f75e56d5028
|
sub
|
Please substitute a halo in the molecule O=C(NCCc1cccc(F)c1)c1ccc2nn(CC3COc4ccccc4O3)cc2c1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NCCc1cccc(F)c1)c1ccc2nn(CC3COc4ccccc4O3)cc2c1
|
O=C([OH])c1cccc(CCNC(=O)c2ccc3nn(CC4COc5ccccc5O4)cc3c2)c1
|
carboxyl
|
halo
|
5adf8540-5085-4fa5-91be-331d401527bb
|
sub
|
Modify the molecule CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(N2CCCC2=O)cc1 by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(N2CCCC2=O)cc1
|
CN(Cc1ccccc1C#N)S(=O)(=O)c1ccc(N2CCCC2=O)cc1
|
nitrile
|
halo
|
08c9952b-324e-47a6-95f9-d8973658857a
|
sub
|
Please substitute a hydroxyl in the molecule C[NH+](CCc1cccs1)CC(O)C1CC1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+](CCc1cccs1)CC(O)C1CC1
|
C[NH+](CCc1cccs1)CC(NO)C1CC1
|
nitro
|
hydroxyl
|
8ba09c7a-769b-4fa5-92d5-4508bc29a26c
|
sub
|
Please substitute a halo in the molecule CC(CC(N)=O)NC(=O)c1c(F)cccc1Br with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(CC(N)=O)NC(=O)c1c(F)cccc1Br
|
CC(CC(N)=O)NC(=O)c1c(Br)cccc1C(=O)O
|
carboxyl
|
halo
|
77923e5a-e68c-4cd0-9ca2-d8fac22aba89
|
sub
|
Please substitute a nitrile in the molecule CCOc1[nH+]c(C(=O)NCC2CCN(C(=O)NC(C)C)CC2)cc(N)c1C#N with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1[nH+]c(C(=O)NCC2CCN(C(=O)NC(C)C)CC2)cc(N)c1C#N
|
CCOc1[nH+]c(C(=O)NCC2CCN(C(=O)NC(C)C)CC2)cc(N)c1S
|
thiol
|
nitrile
|
f9cd6cbc-0bc8-4476-8a5d-a996be188a83
|
sub
|
Modify the molecule CCOC(=O)c1ccc(NC(=O)N2CCc3[nH]c(Cc4ccccc4F)nc(=O)c3C2)cc1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)c1ccc(NC(=O)N2CCc3[nH]c(Cc4ccccc4F)nc(=O)c3C2)cc1
|
CCOC(=O)c1ccc(NC(=O)N2CCc3[nH]c(Cc4ccccc4[N+](=O)[O-])nc(=O)c3C2)cc1
|
nitro
|
halo
|
d20274c4-5d91-457e-b810-20fcfd2fe13d
|
sub
|
Please substitute a halo in the molecule CC(C)COc1cccc(C([O-])=C2C(=O)C(=O)N(c3ccc(Nc4ccccc4)cc3)C2c2ccc(F)cc2)c1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)COc1cccc(C([O-])=C2C(=O)C(=O)N(c3ccc(Nc4ccccc4)cc3)C2c2ccc(F)cc2)c1
|
CC(=O)c1ccc(C2C(=C([O-])c3cccc(OCC(C)C)c3)C(=O)C(=O)N2c2ccc(Nc3ccccc3)cc2)cc1
|
aldehyde
|
halo
|
a0b5d19b-106c-4345-8303-35ef42f178d7
|
sub
|
Please substitute a halo in the molecule C=C1CC2COC(=O)C2(Cc2ccc(NC(=O)Cc3cc(C)c(Cl)cc3Cl)cc2)C1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=C1CC2COC(=O)C2(Cc2ccc(NC(=O)Cc3cc(C)c(Cl)cc3Cl)cc2)C1
|
C=C1CC2COC(=O)C2(Cc2ccc(NC(=O)Cc3cc(C)c(O)cc3Cl)cc2)C1
|
hydroxyl
|
halo
|
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
|
5b7a6bbf-8a92-4503-af8f-e3290da930c8
|
sub
|
Modify the molecule FC(F)(F)CCC(Cl)c1cc(Br)c(Br)s1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
FC(F)(F)CCC(Cl)c1cc(Br)c(Br)s1
|
O=C([OH])C(F)(F)CCC(Cl)c1cc(Br)c(Br)s1
|
carboxyl
|
halo
|
8b798245-fd00-4681-85f3-5d9cf433dd4f
|
sub
|
Modify the molecule Cc1cc(C[NH2+]Cc2ccccc2Cl)ccc1Br by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(C[NH2+]Cc2ccccc2Cl)ccc1Br
|
Cc1cc(C[NH2+]Cc2ccccc2C(=O)[OH])ccc1Br
|
carboxyl
|
halo
|
16dbb43a-3b7e-46e0-8706-97e2a37eac7d
|
sub
|
Please substitute a halo in the molecule O=C(Nc1cccc(C(=O)Nc2ccccc2Oc2ccccc2Cl)c1)c1cccnc1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Nc1cccc(C(=O)Nc2ccccc2Oc2ccccc2Cl)c1)c1cccnc1
|
O=C(Nc1cccc(C(=O)Nc2ccccc2Oc3ccc(C=O)cc3)c1)c1cccnc1
|
aldehyde
|
halo
|
f5cae44e-22b0-4452-bdf6-4d026b0e3603
|
sub
|
Please substitute a halo in the molecule COc1c(C)c(C)c(Cl)c(C)c1C1C[NH2+]CCO1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1c(C)c(C)c(Cl)c(C)c1C1C[NH2+]CCO1
|
COc1c(C)c(C)c([N+](=O)[O-])c(C)c1C1C[NH2+]CCO1
|
nitro
|
halo
|
6310ed0a-b82a-4d08-ab3e-9eb58bb1d659
|
sub
|
Please substitute a halo in the molecule O=C(NNC(=O)c1ccco1)c1ccc(Br)c([N+](=O)[O-])c1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NNC(=O)c1ccco1)c1ccc(Br)c([N+](=O)[O-])c1
|
O=C(NNC(=O)c1ccco1)c1ccc(C=O)c([N+](=O)[O-])c1
|
aldehyde
|
halo
|
98bfce04-8a0b-4e9e-8459-909e8f7827b5
|
sub
|
Please substitute a halo in the molecule Cc1cnccc1Cn1c(CCl)nc2cc(Cl)c(Cl)cc21 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cnccc1Cn1c(CCl)nc2cc(Cl)c(Cl)cc21
|
Cc1cnccc1Cn1c(CC#N)nc2cc(Cl)c(Cl)cc21
|
nitrile
|
halo
|
c4873ebb-e134-47f9-8461-bd5d6c50db89
|
sub
|
Please substitute a halo in the molecule COc1c(S(=O)(=O)Cl)cc(C(F)F)nc1Br with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1c(S(=O)(=O)Cl)cc(C(F)F)nc1Br
|
COc1c(S(=O)(=O)C(=O)[OH])cc(C(F)F)nc1Br
|
carboxyl
|
halo
|
9bcfe397-4dad-4df0-b086-29b37e04ece3
|
sub
|
Please substitute a halo in the molecule CC(=CC(=O)[O-])Cn1ccc2cc(Br)ccc21 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=CC(=O)[O-])Cn1ccc2cc(Br)ccc21
|
CC(=CC(=O)[O-])Cn1ccc2cc(C#N)ccc21
|
nitrile
|
halo
|
3353939f-e01c-43b8-a1f5-ee31e80e73bd
|
sub
|
Please substitute a halo in the molecule O=C(Nc1c2c(cc3c1OCC3)OCC2)c1ccc(Cl)cc1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Nc1c2c(cc3c1OCC3)OCC2)c1ccc(Cl)cc1
|
N#Cc1ccc(C(=O)Nc2c3c(cc4c2OCC4)OCC3)cc1
|
nitrile
|
halo
|
9198c683-d3eb-4083-a34a-205d0cbbc205
|
sub
|
Please substitute a halo in the molecule CCC(C)NC(=O)c1ccc(NC(=O)C[NH+]2CCC(C(=O)NCC(=O)Nc3ccc(F)c(NC(=O)c4cccc(F)c4)c3)CC2)c(C)c1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(C)NC(=O)c1ccc(NC(=O)C[NH+]2CCC(C(=O)NCC(=O)Nc3ccc(F)c(NC(=O)c4cccc(F)c4)c3)CC2)c(C)c1
|
CC(=O)c1ccc(NC(=O)CNC(=O)C2CC[NH+](CC(=O)Nc3ccc(C(=O)NC(C)CC)cc3C)CC2)cc1NC(=O)c1cccc(F)c1
|
aldehyde
|
halo
|
f1601a64-a004-4794-9d09-095fad02fffb
|
sub
|
Please substitute a thiol in the molecule CC(C)CC(NC(=O)C([NH3+])CC(=O)[O-])C(=O)N1CCCC1C(=O)NCC(=O)NC(CS)C(=O)[O-] with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)CC(NC(=O)C([NH3+])CC(=O)[O-])C(=O)N1CCCC1C(=O)NCC(=O)NC(CS)C(=O)[O-]
|
CC(C)CC(NC(=O)C([NH3+])CC(=O)[O-])C(=O)N1CCCC1C(=O)NCC(=O)NC(CF)C(=O)[O-]
|
halo
|
thiol
|
fe1706df-ce40-496c-a498-2533f283b8bb
|
sub
|
Please substitute a hydroxyl in the molecule CCCCCCC=CCCCCCCCCCCCCCC(O)(C[N+](C)(C)C)P(=O)([O-])[O-] with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCCC=CCCCCCCCCCCCCCC(O)(C[N+](C)(C)C)P(=O)([O-])[O-]
|
CCCCCCC=CCCCCCCCCCCCCCC(S)(C[N+](C)(C)C)P(=O)([O-])[O-]
|
thiol
|
hydroxyl
|
1637f74a-1c7a-4d0d-9dbe-863bc3f35c7e
|
sub
|
Please substitute a halo in the molecule C[NH2+]C(C1=CCCO1)c1coc(Br)c1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH2+]C(C1=CCCO1)c1coc(Br)c1
|
C[NH2+]C(C1=CCCO1)c1coc(C#N)c1
|
nitrile
|
halo
|
e3b06d58-4ec5-4ab8-ba7b-a5efd08b258b
|
sub
|
Please substitute a hydroxyl in the molecule CCO[P+]([O-])(OCC)C(NC1C(O)OC(CO)C(O)C1O)c1ccc(CC)cc1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCO[P+]([O-])(OCC)C(NC1C(O)OC(CO)C(O)C1O)c1ccc(CC)cc1
|
CCO[P+]([O-])(OCC)C(NC1C(S)OC(CO)C(O)C1O)c1ccc(CC)cc1
|
thiol
|
hydroxyl
|
97d81ea8-94e3-4a88-a117-435b79ac4677
|
sub
|
Modify the molecule COc1cc(N2CCCC2)c(OC)cc1C=C(C#N)c1ccc(C(F)(F)F)cc1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(N2CCCC2)c(OC)cc1C=C(C#N)c1ccc(C(F)(F)F)cc1
|
COc1cc(N2CCCC2)c(OC)cc1C=C(C#N)c1ccc(C(F)(F)C(=O)O)cc1
|
carboxyl
|
halo
|
776e01e4-0673-450b-a7ef-d7a134571f02
|
sub
|
Modify the molecule COc1cc(C[NH+]2CC(O)C2)ccc1OCC(O)C[NH+]1CCC(O)CC1 by substituting a hydroxyl with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(C[NH+]2CC(O)C2)ccc1OCC(O)C[NH+]1CCC(O)CC1
|
COc1cc(C[NH+]2CC(C(=O)[OH])C2)ccc1OCC(O)C[NH+]1CCC(O)CC1
|
carboxyl
|
hydroxyl
|
820195ab-768b-40b8-b3ef-9ec928efd870
|
sub
|
Modify the molecule O=C(C1CC1c1cc(F)ccc1F)N1CC[NH2+]CC1c1ccccc1Cl by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(C1CC1c1cc(F)ccc1F)N1CC[NH2+]CC1c1ccccc1Cl
|
O=C(C1CC1c1c(C=O)cc(F)cc1)N1CC[NH2+]CC1c1ccccc1Cl
|
aldehyde
|
halo
|
77605cef-ba4b-4fbb-aa55-5efc3421c017
|
sub
|
Please substitute a halo in the molecule CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(Cc3ccc(F)cc3)C2c2ccco2)cc1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(Cc3ccc(F)cc3)C2c2ccco2)cc1
|
CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2c2ccco2)cc1
|
nitro
|
halo
|
0e741ca4-10ab-494d-9e0a-500c0882bfbf
|
sub
|
Please substitute a halo in the molecule O=C(NCC(=O)N(Cc1c(F)cccc1Cl)C1CC1)c1cccc(F)c1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NCC(=O)N(Cc1c(F)cccc1Cl)C1CC1)c1cccc(F)c1
|
N#Cc1cccc(Cl)c1CN(C(=O)CNC(=O)c1cccc(F)c1)C1CC1
|
nitrile
|
halo
|
e8ec5f51-2a01-4740-ac69-51abdac7b2cd
|
sub
|
Modify the molecule O=C(CC1CCOCC1)NC1CC(Oc2cccc(F)c2)C(O)C1[NH+]1CCc2ccccc2C1 by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(CC1CCOCC1)NC1CC(Oc2cccc(F)c2)C(O)C1[NH+]1CCc2ccccc2C1
|
O=C(CC1CCOCC1)NC1CC(Oc2cccc(S)c2)C(O)C1[NH+]1CCc2ccccc2C1
|
thiol
|
halo
|
f39a9b50-ba6e-41ef-b857-08d772c4f5b9
|
sub
|
Please substitute a halo in the molecule CCC(C)(C)C(=O)OC1(C(OC(C)=O)(C(F)(F)F)C(F)(F)F)CCCC1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(C)(C)C(=O)OC1(C(OC(C)=O)(C(F)(F)F)C(F)(F)F)CCCC1
|
CCC(C)(C)C(=O)OC1(C(OC(C)=O)(C=O)CCCC1)
|
aldehyde
|
halo
|
cbe8e639-124f-49d0-9a9d-ef362dbf79cb
|
sub
|
Please substitute a halo in the molecule Cc1ccccc1CNC(=O)c1ccc2c(c1)CC(=O)N2Cc1ccc(F)cc1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccccc1CNC(=O)c1ccc2c(c1)CC(=O)N2Cc1ccc(F)cc1
|
Cc1ccccc1CNC(=O)c1ccc2c(c1)CC(=O)N2Cc1ccc(C(=O)O)cc1
|
carboxyl
|
halo
|
68043a02-8a08-470f-a856-17e664fd074e
|
sub
|
Modify the molecule C[NH+](C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(O)CC(C)(C)C)c6)cc45)cc23)c1 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+](C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(O)CC(C)(C)C)c6)cc45)cc23)c1
|
C[NH+](C)CCOc1cc(O)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(O)CC(C)(C)C)c6)cc45)cc23)c1
|
hydroxyl
|
halo
|
107ff357-18fc-459a-a4f9-abe0ae93606b
|
sub
|
Modify the molecule CCOC(=O)C1CCN(C(=O)OCc2ccccc2)C(C#N)C1 by substituting a nitrile with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)C1CCN(C(=O)OCc2ccccc2)C(C#N)C1
|
CCOC(=O)C1CCN(C(=O)OCc2ccccc2)C(Br)C1
|
halo
|
nitrile
|
2ba711ac-8cec-46c6-90a6-e43d7983ed2a
|
sub
|
Please substitute a hydroxyl in the molecule CCCC(C=C(C)C(=O)[O-])C(CC)CO with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCC(C=C(C)C(=O)[O-])C(CC)CO
|
CCCC(C=C(C)C(=O)[O-])C(CC)CBr
|
halo
|
hydroxyl
|
6605e5c8-6258-4d85-a91f-dbac1a8aafc7
|
sub
|
Please substitute a hydroxyl in the molecule C[NH2+]CC1CC(O)c2c(OC)c(OC)cc(OC)c21 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH2+]CC1CC(O)c2c(OC)c(OC)cc(OC)c21
|
CC(=O)C1CC(C[NH2+]C)c2c(OC)cc(OC)c(OC)c21
|
aldehyde
|
hydroxyl
|
aa1f9425-2a8d-4ea3-a611-e1aa77355e1d
|
sub
|
Modify the molecule CCOC(=O)C12CN(C(=O)OC(C)C)CC(=O)C1(c1ccc(Cl)c(Cl)c1)C2 by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)C12CN(C(=O)OC(C)C)CC(=O)C1(c1ccc(Cl)c(Cl)c1)C2
|
CCOC(=O)C12CN(C(=O)OC(C)C)CC(=O)C1(c1ccc(C#N)c(Cl)c1)C2
|
nitrile
|
halo
|
71338751-9774-456f-9214-f88102af68ec
|
sub
|
Modify the molecule CCOC(=O)C(Br)CCCCC1CCN(C(=O)OC(C)(C)C)CC1 by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)C(Br)CCCCC1CCN(C(=O)OC(C)(C)C)CC1
|
CCOC(=O)C(C#N)CCCCC1CCN(C(=O)OC(C)(C)C)CC1
|
nitrile
|
halo
|
230a48e5-614c-4e39-9512-8f3b4db69103
|
sub
|
Please substitute a halo in the molecule CC1CCC(Nc2cc(Cl)cc(C(F)(F)F)c2)CC1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CCC(Nc2cc(Cl)cc(C(F)(F)F)c2)CC1
|
CC(=O)c1cc(NC2CCC(C)CC2)cc(C(F)(F)F)c1
|
aldehyde
|
halo
|
8156d6ca-358c-4d5d-bad3-1817965f741b
|
sub
|
Please substitute a halo in the molecule CNC(=O)c1cccc(CN(CC(F)(F)F)C2CCC2)c1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CNC(=O)c1cccc(CN(CC(F)(F)F)C2CCC2)c1
|
CNC(=O)c1cccc(CN(CC(F)(F)C#N)C2CCC2)c1
|
nitrile
|
halo
|
820b06c7-3aa7-4fe7-9136-fb89bca6f05b
|
sub
|
Modify the molecule Brc1cnc(-n2cnc3c2CCCC3)c(C[NH2+]C2CC2)c1 by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Brc1cnc(-n2cnc3c2CCCC3)c(C[NH2+]C2CC2)c1
|
Sc1cnc(-n2cnc3c2CCCC3)c(C[NH2+]C2CC2)c1
|
thiol
|
halo
|
8e9812b2-d9c5-40a9-83cd-b0efaa3f0e85
|
sub
|
Please substitute a halo in the molecule CC1Oc2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2N(Cc2ccc(F)cc2)C1=O with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1Oc2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2N(Cc2ccc(F)cc2)C1=O
|
CC1Oc2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2N(Cc2ccc(C#N)cc2)C1=O
|
nitrile
|
halo
|
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