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 |
|---|---|---|---|---|---|---|
3320868c-ab4f-4929-bfad-b8888cf73561
|
add
|
Modify the molecule Cc1cc(C)c2[nH+]ccc(N3CCC(O)(C(=O)[O-])CC3)c2c1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(C)c2[nH+]ccc(N3CCC(O)(C(=O)[O-])CC3)c2c1
|
Cc1cc(C)c2[nH+]c(O)cc(N3CCC(O)(C(=O)[O-])CC3)c2c1
|
hydroxyl
| null |
e9df474c-0df9-4266-94d9-84da039c4e5a
|
delete
|
Modify the molecule CCCCCN(C(N)=[NH2+])c1cc2ccccc2[nH]1 by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCN(C(N)=[NH2+])c1cc2ccccc2[nH]1
|
CCCCCN(C=[NH2+])c1cc2ccccc2[nH]1
| null |
amine
|
d0d903ba-6468-425b-b172-f9aafe0f9733
|
sub
|
Please substitute a halo in the molecule COC(=O)C(C)c1ccc(-c2ccc(-c3nc(C(N)=O)c(C)nc3C)cc2)c(Cl)c1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)C(C)c1ccc(-c2ccc(-c3nc(C(N)=O)c(C)nc3C)cc2)c(Cl)c1
|
COC(=O)C(C)c1ccc(-c2ccc(-c3nc(C(N)=O)c(C)nc3C)cc2)c(C#N)c1
|
nitrile
|
halo
|
44da4e41-c39c-4cc7-b1f3-dd284d4a9edd
|
add
|
Please add a hydroxyl to the molecule Cc1ccc(C([NH3+])C2CCCc3ccccc32)cc1Cl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C([NH3+])C2CCCc3ccccc32)cc1Cl.
|
Cc1ccc(C([NH3+])C2(O)CCCc3ccccc32)cc1Cl
|
hydroxyl
| null |
e89ceefa-0ad5-4dda-a27b-be4a94290e91
|
sub
|
Please substitute a halo in the molecule COc1ccc(Cl)c(S(=O)(=O)N2CCCCC2C(=O)[O-])c1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(Cl)c(S(=O)(=O)N2CCCCC2C(=O)[O-])c1
|
COc1ccc(C(=O)O)c(S(=O)(=O)N2CCCCC2C(=O)[O-])c1
|
carboxyl
|
halo
|
9dfb2b57-dee5-4225-8f84-b18c506b76f4
|
add
|
Please add a amine to the molecule CC(NC(=O)c1cscn1)C(O)c1ccc(Cl)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(NC(=O)c1cscn1)C(O)c1ccc(Cl)cc1.
|
CC(NC(=O)c1cscn1)C(O)c1ccc(Cl)c(N)c1
|
amine
| null |
9c78ea63-0d9a-463c-a2ab-8211f9b699c6
|
delete
|
Please remove a halo from the molecule CC1(c2nc3ccc(C(F)(F)F)cc3[nH]2)CCCS1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1(c2nc3ccc(C(F)(F)F)cc3[nH]2)CCCS1.
|
CC1(c2nc3ccc(C(F)F)cc3[nH]2)CCCS1
| null |
halo
|
4682726c-d9f0-4536-9117-4ddea9e4913f
|
delete
|
Modify the molecule CCN(O)C(=O)c1sccc1Br by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCN(O)C(=O)c1sccc1Br
|
CCc1sccc1Br
| null |
amide
|
0e2be694-b08f-4211-b9d0-8657768f454d
|
sub
|
Please substitute a halo in the molecule Cc1c(Br)cc2c(c1CON)OCO2 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1c(Br)cc2c(c1CON)OCO2
|
Cc1c(S)cc2c(c1CON)OCO2
|
thiol
|
halo
|
4ff76431-ebb6-4129-b690-62754a28e96e
|
sub
|
Modify the molecule CC(C)n1cc(C2CN(S(=O)(=O)c3ccc4c(c3)COC4)CC2CO)cn1 by substituting a hydroxyl with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)n1cc(C2CN(S(=O)(=O)c3ccc4c(c3)COC4)CC2CO)cn1
|
CC(C)n1cc(C2CN(S(=O)(=O)c3ccc4c(c3)COC4)CC2C(=O))cn1
|
aldehyde
|
hydroxyl
|
7d6edca7-4c3d-40d1-b67e-65fcb37ae54a
|
add
|
Modify the molecule NNC(=O)c1occc1C[NH+]1CCc2ccccc2C1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NNC(=O)c1occc1C[NH+]1CCc2ccccc2C1
|
NNC(=O)c1occ(-c2ccccc2)c1C[NH+]1CCc2ccccc2C1
|
benzene
| null |
965929d8-114c-4d89-918f-310e4cd74677
|
sub
|
Please substitute a hydroxyl in the molecule O=C(NCC1(O)CCC1)c1ccc(Oc2ccccc2)cc1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NCC1(O)CCC1)c1ccc(Oc2ccccc2)cc1
|
O=C(NCC1(C(=O)O)CCC1)c1ccc(Oc2ccccc2)cc1
|
carboxyl
|
hydroxyl
|
db3cc6a6-72a1-45e4-bcf3-431908fcccb6
|
sub
|
Please substitute a halo in the molecule CC(C(=O)Nc1cc(C(=O)N2CCCC2)ccc1Cl)[NH+]1CCC(C(=O)NCCC(=O)Nc2cc(Cl)ccc2Cl)CC1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C(=O)Nc1cc(C(=O)N2CCCC2)ccc1Cl)[NH+]1CCC(C(=O)NCCC(=O)Nc2cc(Cl)ccc2Cl)CC1
|
CC(C(=O)Nc1cc(C(=O)N2CCCC2)ccc1NO)[NH+]1CCC(C(=O)NCCC(=O)Nc2cc(Cl)ccc2Cl)CC1
|
nitro
|
halo
|
f9209aa4-37e5-43d0-96e6-39227e124e70
|
sub
|
Please substitute a hydroxyl in the molecule CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cn1)C2(OC1CCC(O)C1)c1ccc(Cl)cc1 with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cn1)C2(OC1CCC(O)C1)c1ccc(Cl)cc1
|
CC(C)(I)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cn1)C2(OC1CCC(O)C1)c1ccc(Cl)cc1
|
halo
|
hydroxyl
|
d7030e70-7faa-40ad-98bc-9ab845876d7e
|
sub
|
Please substitute a halo in the molecule O=C(Cc1ccc(F)cc1)Nc1cc(C(F)(F)F)ccc1Oc1ccc(Cl)c(Cl)c1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Cc1ccc(F)cc1)Nc1cc(C(F)(F)F)ccc1Oc1ccc(Cl)c(Cl)c1
|
O=C(Cc1ccc(S)cc1)Nc1cc(C(F)(F)F)ccc1Oc1ccc(Cl)c(Cl)c1
|
thiol
|
halo
|
620fc071-1970-443d-80fe-9cb9b48400d1
|
sub
|
Please substitute a hydroxyl in the molecule CC(C)CC([NH3+])C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)[O-] with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)CC([NH3+])C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)[O-]
|
CC(C)CC([NH3+])C(=O)NC(C)C(=O)NC(CNO)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)[O-]
|
nitro
|
hydroxyl
|
6cdb7b10-ce1a-4ce0-b419-8155735dd3f9
|
delete
|
Please remove a amine from the molecule CCOCCCNC(=S)NCCc1nccs1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOCCCNC(=S)NCCc1nccs1.
|
CCOCCCNC(=S)CCc1nccs1
| null |
amine
|
309902a1-d31b-4251-9bd2-04cb9f0d2147
|
delete
|
Please remove a amide from the molecule Nc1c2c([nH+]c3cc(Cl)ccc13)CC1C=C(CCCCn3cc(CNC(=O)CCC(C(=O)NCCP(=O)([O-])[O-])[NH+]4CCC[NH+](CC(=O)NCCP(=O)([O-])[O-])CCN(C(=O)NCCP(=O)([O-])[O-])CCCN(CC(=O)NCCP(=O)([O-])[O-])CC4)nn3)CC2C1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Nc1c2c([nH+]c3cc(Cl)ccc13)CC1C=C(CCCCn3cc(CNC(=O)CCC(C(=O)NCCP(=O)([O-])[O-])[NH+]4CCC[NH+](CC(=O)NCCP(=O)([O-])[O-])CCN(C(=O)NCCP(=O)([O-])[O-])CCCN(CC(=O)NCCP(=O)([O-])[O-])CC4)nn3)CC2C1.
|
Nc1c2c([nH+]c3cc(Cl)ccc13)CC1C=C(CCCCn3cc(CNC(=O)CC(CCP(=O)([O-])[O-])[NH+]4CCC[NH+](CC(=O)NCCP(=O)([O-])[O-])CCN(C(=O)NCCP(=O)([O-])[O-])CCCN(CC(=O)NCCP(=O)([O-])[O-])CC4)nn3)CC2C1
| null |
amide
|
d221afe8-58bc-4a06-8ee2-73bb3427e7d5
|
sub
|
Please substitute a hydroxyl in the molecule OCc1nnc2ccc(F)cn12 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
OCc1nnc2ccc(F)cn12
|
Fc1ccc2nnc(CS)n2c1
|
thiol
|
hydroxyl
|
27cdfb0a-a3fc-4108-b047-a9803a685b09
|
sub
|
Please substitute a halo in the molecule O=C([O-])c1nc(CN2CC[NH2+]CC2)n2c(Cl)cccc12 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C([O-])c1nc(CN2CC[NH2+]CC2)n2c(Cl)cccc12
|
O=C([O-])c1nc(CN2CC[NH2+]CC2)n2c(O)cccc12
|
hydroxyl
|
halo
|
1f56bfeb-bc63-4d82-8783-f669c15f89f4
|
sub
|
Please substitute a hydroxyl in the molecule CC(=O)C(O)C(O)C(O)(C(C)=O)C(O)(C(C)=O)C(O)(C(C)=O)C(=O)C(=O)c1ccccc1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)C(O)C(O)C(O)(C(C)=O)C(O)(C(C)=O)C(O)(C(C)=O)C(=O)C(=O)c1ccccc1
|
CC(=O)C(S)C(O)C(O)(C(C)=O)C(O)(C(C)=O)C(O)(C(C)=O)C(=O)C(=O)c1ccccc1
|
thiol
|
hydroxyl
|
4b995de3-1281-43f9-947c-c7fa345a9639
|
delete
|
Please remove a amide from the molecule CC1Oc2ccccc2N(CCC(=O)NC2(C)CCS(=O)(=O)C2)C1=O.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1Oc2ccccc2N(CCC(=O)NC2(C)CCS(=O)(=O)C2)C1=O.
|
CC1Oc2ccccc2N(CC2(C)CCS(=O)(=O)C2)C1=O
| null |
amide
|
49ddfb5d-6a43-476d-82a5-2115ac6966ba
|
delete
|
Please remove a amide from the molecule CCC1NC(=O)C(C)N(C(C)Cc2ccco2)C1=O.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC1NC(=O)C(C)N(C(C)Cc2ccco2)C1=O.
|
CCC1(C)C(=O)N1C(C)Cc1ccco1
| null |
amide
|
d51eaf5e-75b2-4387-8ada-57a881b64496
|
sub
|
Please substitute a halo in the molecule Cc1cc(NC(=O)C(OC(=O)c2cccc(Cl)c2)c2ccc(Cl)cc2)c2c(C)ccc(C(C)C)cc1-2 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(NC(=O)C(OC(=O)c2cccc(Cl)c2)c2ccc(Cl)cc2)c2c(C)ccc(C(C)C)cc1-2
|
Cc1cc(NC(=O)C(OC(=O)c2cccc(NO)c2)c2ccc(Cl)cc2)c2c(C)ccc(C(C)C)cc1-2
|
nitro
|
halo
|
b75b26cc-e177-494b-a1e7-f0b5bb8ca75b
|
sub
|
Modify the molecule CC(C)Cc1ccc(CCc2cc(C(=O)c3ccccc3Cl)c(NC(=O)C[NH3+])s2)cc1 by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)Cc1ccc(CCc2cc(C(=O)c3ccccc3Cl)c(NC(=O)C[NH3+])s2)cc1
|
CC(C)Cc1ccc(CCc2cc(C(=O)c3ccccc3S)c(NC(=O)C[NH3+])s2)cc1
|
thiol
|
halo
|
cc324b80-b3ed-4ef8-9d51-417ccb840294
|
sub
|
Please substitute a halo in the molecule CCCCNC(=O)C1(C)CCCCN1C(=O)c1ccc(C)c(F)c1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCNC(=O)C1(C)CCCCN1C(=O)c1ccc(C)c(F)c1
|
CCCCNC(=O)C1(C)CCCCN1C(=O)c1ccc(C)c(C#N)c1
|
nitrile
|
halo
|
467aadb5-da8a-41b0-8a97-c78a557a698c
|
add
|
Modify the molecule Cc1cc(Cl)ccc1NC(=O)CN1C(=O)COc2ccc(-c3csc(Cc4ccccc4)n3)cc21 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(Cl)ccc1NC(=O)CN1C(=O)COc2ccc(-c3csc(Cc4ccccc4)n3)cc21
|
Cc1cc(Cl)ccc1NC(=O)CN1C(=O)COc2cc(O)c(-c3csc(Cc4ccccc4)n3)cc21
|
hydroxyl
| null |
4aa8c6e5-fcdc-44e4-906f-fb81a03a5f4d
|
delete
|
Modify the molecule C#CCCCC(C=C(C=CC(C)C)c1ccccc1)(C(=O)OC)C(=O)OC by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C#CCCCC(C=C(C=CC(C)C)c1ccccc1)(C(=O)OC)C(=O)OC
|
C#CCCCC(C=CC=CC(C)C)(C(=O)OC)C(=O)OC
| null |
benzene
|
8baef4ab-8d96-4329-bf0c-71e29d5c9480
|
delete
|
Please remove a amine from the molecule Nc1cc(C(=O)[O-])ccc1S(=O)(=O)N1CCOCC1CO.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Nc1cc(C(=O)[O-])ccc1S(=O)(=O)N1CCOCC1CO.
|
O=C([O-])c1ccc(S(=O)(=O)N2CCOCC2CO)cc1
| null |
amine
|
a558c7cb-629b-4e75-b7f4-c522cc7e6cca
|
sub
|
Please substitute a hydroxyl in the molecule C=CCC(C(=O)[O-])C1CCC(O)C1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CCC(C(=O)[O-])C1CCC(O)C1
|
C=CCC(C(=O)[O-])C1CCC(S)C1
|
thiol
|
hydroxyl
|
29bcd2cd-da74-4268-9ba5-d6525265c46b
|
delete
|
Modify the molecule CC(Oc1ccccc1Cl)C(=O)N1CCCNC(=O)C1 by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(Oc1ccccc1Cl)C(=O)N1CCCNC(=O)C1
|
CC(Oc1ccccc1Cl)C(=O)N1CCC1
| null |
amide
|
6810fd88-80f8-4135-8839-94700d93c29e
|
delete
|
Modify the molecule CCNc1nc(NCC)n2c(SCC(=O)N3CCc4ccccc4C3)nnc2n1 by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCNc1nc(NCC)n2c(SCC(=O)N3CCc4ccccc4C3)nnc2n1
|
CCNc1nc(NCC)n2c(SC3CCc4ccccc43)nnc2n1
| null |
amide
|
b852d192-1492-4606-ad9c-353dbfcb24d6
|
sub
|
Modify the molecule C[NH2+]C(Cc1cc(C)nn1C)c1ccc(Cl)o1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH2+]C(Cc1cc(C)nn1C)c1ccc(Cl)o1
|
C[NH2+]C(Cc1cc(C)nn1C)c1ccc(C(=O)[OH])o1
|
carboxyl
|
halo
|
222dcf70-a8aa-432c-8da2-0eea96db9e90
|
add
|
Please add a thiol to the molecule C[NH+]=C(NCCCOc1ccccc1C)N1CCN(c2ccccn2)CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+]=C(NCCCOc1ccccc1C)N1CCN(c2ccccn2)CC1.
|
C[NH+]=C(NCCC(S)Oc1ccccc1C)N1CCN(c2ccccn2)CC1
|
thiol
| null |
00a6bf59-c73b-47f9-8a1f-82ad6d40de89
|
delete
|
Please remove a amine from the molecule CCOC(=O)c1cc(N2CCOC3CCCC32)ncc1N.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)c1cc(N2CCOC3CCCC32)ncc1N.
|
CCOC(=O)c1ccnc(N2CCOC3CCCC32)c1
| null |
amine
|
bce18688-12a5-4241-830a-1ee3b53ee6bd
|
add
|
Modify the molecule CSCCCC[NH2+]Cc1cccc(OCC#N)c1 by adding a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CSCCCC[NH2+]Cc1cccc(OCC#N)c1
|
CSCCC(CC=O)C[NH2+]Cc1cccc(OCC#N)c1
|
aldehyde
| null |
941d0785-7724-497d-be3b-23fdd8e86e33
|
sub
|
Modify the molecule CC(CC(C)(N)C#N)Sc1cnn(C)c1 by substituting a nitrile with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(CC(C)(N)C#N)Sc1cnn(C)c1
|
CC(=O)C(C)(N)CC(C)Sc1cnn(C)c1
|
aldehyde
|
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
|
3e8193f7-d18f-4cf7-9a67-5b54243b9836
|
add
|
Modify the molecule CCCNC(=O)Cn1cccc1C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1 by adding a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCNC(=O)Cn1cccc1C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1
|
CCCNC(=O)Cn1cccc1C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1CC=O
|
aldehyde
| null |
a2567e8e-2651-47ca-87df-53cb0f8380ef
|
delete
|
Modify the molecule C#CCNC(=O)C(C)[NH2+]C(C)(C)C(C)O by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C#CCNC(=O)C(C)[NH2+]C(C)(C)C(C)O
|
C#CC(C)[NH2+]C(C)(C)C(C)O
| null |
amide
|
ab975622-b0ca-498c-962a-99d45519aab1
|
add
|
Modify the molecule CN(C)[Si](C)(C)CC[SiH2]c1ccccc1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN(C)[Si](C)(C)CC[SiH2]c1ccccc1
|
CN(C)[Si](C)(CO)CC[SiH2]c1ccccc1
|
hydroxyl
| null |
de9033c3-bfc6-4851-96c1-a56b9d8a88ff
|
delete
|
Modify the molecule CCOC(=O)c1ncsc1NC(C)C(C)CC by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)c1ncsc1NC(C)C(C)CC
|
CCOC(=O)c1ncsc1C(C)C(C)CC
| null |
amine
|
9d426fbe-c55f-47a5-bca3-b95b801f6fad
|
delete
|
Modify the molecule Cc1ccc(C(C)(C)CNCC(C#N)C(C)C)cc1 by removing a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C(C)(C)CNCC(C#N)C(C)C)cc1
|
Cc1ccc(C(C)(C)CNCCC(C)C)cc1
| null |
nitrile
|
461b9c43-ce72-490d-9b14-312d610f1f7d
|
delete
|
Please remove a benzene ring from the molecule O=C(COc1ccc(Cl)cc1)Nc1cc(Cl)ccn1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(COc1ccc(Cl)cc1)Nc1cc(Cl)ccn1.
|
O=C(COCl)Nc1cc(Cl)ccn1
| null |
benzene
|
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
|
ce40fa3d-eaca-455e-b2ac-0586d8944b63
|
sub
|
Please substitute a halo in the molecule O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl
|
O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(S(=O)(=O)Nc2ccc(S)cc2)ccc1Cl
|
thiol
|
halo
|
938b12c9-ab61-4012-bd9c-4f32de141184
|
add
|
Modify the molecule COc1ccccc1CC(=O)N1CCC2(CC[NH2+]C2)CC1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccccc1CC(=O)N1CCC2(CC[NH2+]C2)CC1
|
COc1ccccc1CC(=O)N1CCC2(CC1)C[NH2+]C(O)C2
|
hydroxyl
| null |
164ad01e-3d34-4e33-9ca7-c6541920143e
|
add
|
Please add a carboxyl to the molecule Cn1[nH]c(C[NH+]2CCC(C(=O)c3ccc(Cl)cc3)CC2)nc1=O.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cn1[nH]c(C[NH+]2CCC(C(=O)c3ccc(Cl)cc3)CC2)nc1=O.
|
Cn1[nH]c(C[NH+]2CCC(C(=O)c3ccc(Cl)cc3C(=O)O)CC2)nc1=O
|
carboxyl
| null |
09627d09-0eae-400f-9984-2e31719401a6
|
sub
|
Please substitute a halo in the molecule Fc1ccc2c(c1)C(Br)CCO2 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Fc1ccc2c(c1)C(Br)CCO2
|
O=C([OH])c1ccc2c(c1)C(Br)CCO2
|
carboxyl
|
halo
|
bb863d0a-2a60-4394-9d1b-c6f41557623d
|
sub
|
Modify the molecule Cc1cc(C(=O)Nc2ccc(F)cc2F)ccc1NC(=O)C(C)[NH+]1CCC(C(=O)NCCC(=O)Nc2cccc(C(=O)NCC(C)C)c2C)CC1 by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(C(=O)Nc2ccc(F)cc2F)ccc1NC(=O)C(C)[NH+]1CCC(C(=O)NCCC(=O)Nc2cccc(C(=O)NCC(C)C)c2C)CC1
|
Cc1cc(C(=O)Nc2ccc(C#N)cc2F)ccc1NC(=O)C(C)[NH+]1CCC(C(=O)NCCC(=O)Nc2cccc(C(=O)NCC(C)C)c2C)CC1
|
nitrile
|
halo
|
a5c008fa-bcab-4aa9-8c55-7857294208af
|
add
|
Modify the molecule O=C(c1cccc2ccccc12)N1CC[NH+](Cc2ccccc2Br)CC1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(c1cccc2ccccc12)N1CC[NH+](Cc2ccccc2Br)CC1
|
O=C(c1cccc2ccc(-c3ccccc3)cc12)N1CC[NH+](Cc2ccccc2Br)CC1
|
benzene
| null |
cea074a3-6b45-4e64-8de1-1601dec163ec
|
sub
|
Please substitute a halo in the molecule CC(C)(C)CC1[NH2+]C(C(=O)CC2CC(C)(C)C2)C(c2cccc(F)c2F)C12C(=O)Nc1cc(Cl)ccc12 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)CC1[NH2+]C(C(=O)CC2CC(C)(C)C2)C(c2cccc(F)c2F)C12C(=O)Nc1cc(Cl)ccc12
|
CC(C)(C)CC1[NH2+]C(C(=O)CC2CC(C)(C)C2)C(c2cccc(O)c2F)C12C(=O)Nc1cc(Cl)ccc12
|
hydroxyl
|
halo
|
2d34901c-a651-4376-a8bc-a8155eac5813
|
sub
|
Please substitute a hydroxyl in the molecule CC(O)c1ccc(F)cc1OCCCCC(C)(C)C#N with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(O)c1ccc(F)cc1OCCCCC(C)(C)C#N
|
CC(C#N)c1ccc(F)cc1OCCCCC(C)(C)C#N
|
nitrile
|
hydroxyl
|
18c1bbba-38e6-40ec-9059-ae1d684ec704
|
sub
|
Modify the molecule Cc1nc(C(=O)N2CCCCC2Cc2[nH]c(-c3cccc(C#N)c3)c[nH+]2)c(-c2ccc(F)cc2)s1 by substituting a nitrile with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nc(C(=O)N2CCCCC2Cc2[nH]c(-c3cccc(C#N)c3)c[nH+]2)c(-c2ccc(F)cc2)s1
|
Cc1nc(C(=O)N2CCCCC2Cc2[nH]c(-c3cccc(C(=O)O)c3)c[nH+]2)c(-c2ccc(F)cc2)s1
|
carboxyl
|
nitrile
|
8cf84d2a-f428-4ae4-8e45-13ebbf153cd2
|
sub
|
Please substitute a nitrile in the molecule COC(=O)c1cc([O-])c(C(F)(F)F)c(C#N)c1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)c1cc([O-])c(C(F)(F)F)c(C#N)c1
|
COC(=O)c1cc([O-])c(C(F)(F)F)c(O)c1
|
hydroxyl
|
nitrile
|
72565e1f-b416-46a6-bf6a-303485209471
|
sub
|
Modify the molecule C[N+]1(C)C2CCC1(C#N)CC2 by substituting a nitrile with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[N+]1(C)C2CCC1(C#N)CC2
|
C[N+]1(C)C2CCC1(S)CC2
|
thiol
|
nitrile
|
61eedbfd-70e3-4c3b-b9c0-2fc063cdde10
|
add
|
Modify the molecule C=CCc1cc(C=C(C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CCc1cc(C=C(C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1
|
C=CCc1c(OCc2ccc(C(=O)[O-])cc2)c(OCC)cc(C=C(C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)c1-c1ccccc1
|
benzene
| null |
a2f555b3-75ef-424a-89f6-6df15844b873
|
delete
|
Modify the molecule O=C(CCC(=O)c1ccc(Cl)cc1)NCc1ccc(C[NH+]2CCCC2)cc1 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(CCC(=O)c1ccc(Cl)cc1)NCc1ccc(C[NH+]2CCCC2)cc1
|
O=C(CCC(=O)c1ccccc1)NCc1ccc(C[NH+]2CCCC2)cc1
| null |
halo
|
a6c06d96-c7db-4792-b8a8-a554ff29d71e
|
delete
|
Modify the molecule COC(=O)CNC(=O)Nc1cc(Cl)c[nH]c1=O by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)CNC(=O)Nc1cc(Cl)c[nH]c1=O
|
COC(=O)CNC(=O)Nc1ccc[nH]c1=O
| null |
halo
|
eafa46bd-c2d5-46f9-b82d-f6303e4cc737
|
add
|
Please add a benzene ring to the molecule CC(C)CC([NH2+]C=C(C#N)C(=O)N1CCN(CC[NH3+])CC1)C(=O)[O-].
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)CC([NH2+]C=C(C#N)C(=O)N1CCN(CC[NH3+])CC1)C(=O)[O-].
|
CC(C)CC([NH2+]C=C(C#N)C(=O)N1CCN(CC[NH3+])C(c2ccccc2)C1)C(=O)[O-]
|
benzene
| null |
7b6b3252-900b-41dd-be2b-df6d1b439a43
|
add
|
Modify the molecule Cn1cncc1C(Cc1ccc(I)cc1)NN by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cn1cncc1C(Cc1ccc(I)cc1)NN
|
Cn1cnc(O)c1C(Cc1ccc(I)cc1)NN
|
hydroxyl
| null |
8f2d1647-7b53-4059-8788-641e1ee12d43
|
delete
|
Modify the molecule CCCCCCCCCCCCCCCCOc1ccc(-c2ccccc2C2CC(C(=O)[O-])C(CCCCCCCCCC)(CCCCCCCCCC)OC2=O)cc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCCCCCCCCCCCCOc1ccc(-c2ccccc2C2CC(C(=O)[O-])C(CCCCCCCCCC)(CCCCCCCCCC)OC2=O)cc1
|
CCCCCCCCCCCCCCCCCOc1ccccc1C1CC(C(=O)[O-])C(CCCCCCCCCC)(CCCCCCCCCC)OC1=O
| null |
benzene
|
031ad4a0-e0f5-446a-ba6f-91cf1a28b44b
|
delete
|
Please remove a halo from the molecule CC1=CCC2=C(O1)SCC1c3cc(Cl)cc(Cl)c3OCC21Br.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1=CCC2=C(O1)SCC1c3cc(Cl)cc(Cl)c3OCC21Br.
|
CC1=CCC2=C(O1)SCC1c3ccccc3OCC21
| null |
halo
|
742b7d2a-4788-4afa-aa2f-86957dcf82f0
|
delete
|
Please remove a amine from the molecule CCCNC(NCC[NH+]1CCN(CC)CC1)=[NH+]C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCNC(NCC[NH+]1CCN(CC)CC1)=[NH+]C.
|
CCCNC(CC[NH+]1CCN(CC)CC1)=[NH+]C
| null |
amine
|
063a40d6-cb26-47c3-8450-cb8045654b48
|
delete
|
Modify the molecule CN(C)c1ccc(NC2=C(SCc3ccco3)C(=O)N(c3ccc(F)c(F)c3F)C2=O)cc1 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN(C)c1ccc(NC2=C(SCc3ccco3)C(=O)N(c3ccc(F)c(F)c3F)C2=O)cc1
|
CN(C)c1ccc(NC2=C(SCc3ccco3)C(=O)N(c3ccc(F)cc3F)C2=O)cc1
| null |
halo
|
089e91d7-13e9-4693-a571-d45ac8fcd6f9
|
delete
|
Modify the molecule CC1CCCC[NH+]1Cc1ccc(NC(=O)CCc2ccc3c(c2)OCCO3)cc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CCCC[NH+]1Cc1ccc(NC(=O)CCc2ccc3c(c2)OCCO3)cc1
|
CC1CCCC[NH+]1CNC(=O)CCc1ccc2c(c1)OCCO2
| null |
benzene
|
6919bba6-1144-4dbb-bc9b-5e9e3e3ce452
|
add
|
Modify the molecule COc1cc2c(cc1S(N)(=O)=O)CCN(S(=O)(=O)c1cccc(OC(F)(F)F)c1)C2 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc2c(cc1S(N)(=O)=O)CCN(S(=O)(=O)c1cccc(OC(F)(F)F)c1)C2
|
COc1cc2c(cc1O)S(N)(=O)=O)CCN(S(=O)(=O)c3cccc(OC(F)(F)F)c3)C2
|
hydroxyl
| null |
936f7e51-7c72-4c82-8f91-ad190b869cd0
|
delete
|
Please remove a benzene ring from the molecule Cc1ccc(N=c2ccc3cccc4c([O-])c(-c5ccccc5)c(=O)n2c34)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(N=c2ccc3cccc4c([O-])c(-c5ccccc5)c(=O)n2c34)cc1.
|
CN=c1ccc2cccc3c([O-])c(-c4ccccc4)c(=O)n1c23
| null |
benzene
|
684010bb-d211-4111-a851-2c5f086b63c6
|
delete
|
Please remove a amide from the molecule Cc1ccc(-c2ncccn2)c(C(=O)N2CCCC(C)C2C[NH3+])n1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(-c2ncccn2)c(C(=O)N2CCCC(C)C2C[NH3+])n1.
|
Cc1ccc2(-c3ncccn3)CCCC(C)C2(C[NH3+])n1
| null |
amide
|
e56b216a-c184-4d52-b933-35dd78499dee
|
sub
|
Modify the molecule Cc1cc(Br)c(F)cc1NCC1CCC(C)CC1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(Br)c(F)cc1NCC1CCC(C)CC1
|
Cc1cc([N+](=O)[O-])c(F)cc1NCC1CCC(C)CC1
|
nitro
|
halo
|
d3b5ffba-5cdf-4eb9-8822-121772279dbb
|
delete
|
Modify the molecule Cc1cccc(C)c1-c1ccc(OC(C)C(=O)[O-])cc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cccc(C)c1-c1ccc(OC(C)C(=O)[O-])cc1
|
Cc1cccc(C)c1OC(C)C(=O)[O-]
| null |
benzene
|
66a544ca-5746-437e-a3d5-7644bc4de651
|
delete
|
Modify the molecule Cc1cccc(C)c1N1C(=O)CC(Sc2ccc(NC(=O)C(=Cc3cccc(Cl)c3Cl)NC(=O)c3ccccc3)cc2)C1=O by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cccc(C)c1N1C(=O)CC(Sc2ccc(NC(=O)C(=Cc3cccc(Cl)c3Cl)NC(=O)c3ccccc3)cc2)C1=O
|
Cc1cccc(C)c1[SH](CC=O)c1ccc(NC(=O)C(=Cc2cccc(Cl)c2Cl)NC(=O)c2ccccc2)cc1
| null |
amide
|
0c6d1bc4-9c55-4776-b4fc-ae068f8eb3b8
|
add
|
Please add a benzene ring to the molecule CCNC(NCCCNC(=O)c1cccc(O)c1)=[NH+]Cc1ccc(C)cc1OCC.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCNC(NCCCNC(=O)c1cccc(O)c1)=[NH+]Cc1ccc(C)cc1OCC.
|
CCOc1cc(C)ccc1C[NH+]=C(NCCCNC(=O)c1cccc(O)c1)NCCc1ccccc1
|
benzene
| null |
4fa01dcd-1f4f-40ed-a981-77b66ab06c69
|
sub
|
Please substitute a halo in the molecule CCCNC(=O)c1ccc(NC(=O)C(C)[NH+]2CCC(C(=O)NC(C(=O)Nc3cc(C(=O)NCc4ccc(F)cc4)ccc3C)C(C)C)CC2)c(C)c1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCNC(=O)c1ccc(NC(=O)C(C)[NH+]2CCC(C(=O)NC(C(=O)Nc3cc(C(=O)NCc4ccc(F)cc4)ccc3C)C(C)C)CC2)c(C)c1
|
CCCNC(=O)c1ccc(NC(=O)C(C)[NH+]2CCC(C(=O)NC(C(=O)Nc3cc(C(=O)NCc4ccc(C#N)cc4)ccc3C)C(C)C)CC2)c(C)c1
|
nitrile
|
halo
|
412a9c3d-f873-4819-8c12-3a5732420feb
|
sub
|
Please substitute a hydroxyl in the molecule CC1=CC(=C2C=C(C=Cc3ccc(N=Nc4ccc(N(c5ccc(CCO)cc5)c5ccc(CCO)cc5)cc4)c(CCO)c3)C(=O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)C1=O with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1=CC(=C2C=C(C=Cc3ccc(N=Nc4ccc(N(c5ccc(CCO)cc5)c5ccc(CCO)cc5)cc4)c(CCO)c3)C(=O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)C1=O
|
CC1=CC(=C2C=C(C=Cc3ccc(N=Nc4ccc(N(c5ccc(CCO)cc5)c5ccc(CCC(=O)[OH])cc5)cc4)c(CCO)c3)C(=O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)C1=O
|
carboxyl
|
hydroxyl
|
ce4ef33f-1a22-4c4b-a43c-dac302789964
|
delete
|
Please remove a benzene ring from the molecule O=C1SCC(c2ccccc2O)N1c1ccc(-c2nc3ccccc3s2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C1SCC(c2ccccc2O)N1c1ccc(-c2nc3ccccc3s2)cc1.
|
O=C1SCC(c2ccccc2O)N1c1nc2ccccc2s1
| null |
benzene
|
6d3f99f5-3b49-4b3c-8d4b-bfa4f4813f47
|
delete
|
Modify the molecule O=C(NC1(C(=O)[O-])CCOCC1)c1cccc(OC(F)F)c1 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NC1(C(=O)[O-])CCOCC1)c1cccc(OC(F)F)c1
|
O=C(NC1(C(=O)[O-])CCOCC1)c1cccc(OCF)c1
| null |
halo
|
8f95f7d7-be3e-4a34-9749-d5341f8d51be
|
add
|
Please add a nitrile to the molecule COC1CC(c2ncn[nH]2)N(C(=O)NC2CCC(C(C)C)CC2)C1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC1CC(c2ncn[nH]2)N(C(=O)NC2CCC(C(C)C)CC2)C1.
|
COC1CC(c2ncn[nH]2)N(C(=O)NC2CCC(C(C)(C)C#N)CC2)C1
|
nitrile
| null |
09692ffb-98b7-4df2-b31b-20b936921a26
|
add
|
Please add a hydroxyl to the molecule Cc1cc(C[NH2+]C(C)C)cc(N(CC(C)C)C2CC2)n1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(C[NH2+]C(C)C)cc(N(CC(C)C)C2CC2)n1.
|
Cc1cc(C[NH2+]C(C)(C)O)cc(N(CC(C)C)C2CC2)n1
|
hydroxyl
| null |
5b20495a-3b29-44df-8a66-cfe69be48917
|
add
|
Modify the molecule C[NH+]1CCN(c2ccc(CCCC(=O)N3CCC(c4ccc(Cl)cc4)CC3)cc2)CC1 by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+]1CCN(c2ccc(CCCC(=O)N3CCC(c4ccc(Cl)cc4)CC3)cc2)CC1
|
C[NH+]1CCN(c2ccc(CCCC(=O)N3CCC(c4ccc(Cl)cc4)CC3C(=O)O)cc2)CC1
|
carboxyl
| null |
79982c89-f6f0-4c22-8c94-c45a27ee200b
|
add
|
Please add a thiol to the molecule CCOO[Si](CCC[P+](CC)(CC)CC)(OOCC)OOCC.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOO[Si](CCC[P+](CC)(CC)CC)(OOCC)OOCC.
|
CCOO[Si](CC(S)C[P+](CC)(CC)CC)(OOCC)OOCC
|
thiol
| null |
ffc70f91-0240-44dc-8962-468f9c5b8064
|
add
|
Please add a benzene ring to the molecule CC1CCCC[NH+]1CCOc1ccccc1C(=O)N1CCOCC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CCCC[NH+]1CCOc1ccccc1C(=O)N1CCOCC1.
|
CC1(c2ccccc2)CCCC[NH+]1CCOc1ccccc1C(=O)N1CCOCC1
|
benzene
| null |
fa3763e3-535b-446f-8f6f-ab5589b6a88c
|
sub
|
Modify the molecule CC(C(=O)OC(C)CC(=C(C)C(=O)[O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)=C(CC(C)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F by substituting a hydroxyl with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C(=O)OC(C)CC(=C(C)C(=O)[O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)=C(CC(C)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
|
CC(C(=O)OC(C)CC(=C(C)C(=O)[O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)=C(CC(C)[N+](=O)[O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
|
nitro
|
hydroxyl
|
b0a6869a-763c-4b73-be4f-e67d6b95598d
|
add
|
Modify the molecule CC1NC(=O)CCN(CCSc2ccccc2)C1=O by adding a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1NC(=O)CCN(CCSc2ccccc2)C1=O
|
NCC1NC(=O)CCN(CCSc2ccccc2)C1=O
|
amine
| null |
829afab2-a74f-4454-97ef-f8a281c20d47
|
add
|
Modify the molecule Brc1cnc(C2CCC2)nc1Br by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Brc1cnc(C2CCC2)nc1Br
|
Brc1nc(C2CCC2)nc(-c3ccccc3)c1Br
|
benzene
| null |
d11e6da2-3c1e-41bc-ba4c-0d513e22b9b4
|
delete
|
Please remove a amine from the molecule CCOCCCNc1sc(C#N)c(N)c1S(=O)(=O)CC.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOCCCNc1sc(C#N)c(N)c1S(=O)(=O)CC.
|
CCOCCCNc1sc(C#N)cc1S(=O)(=O)CC
| null |
amine
|
5587d2b6-de14-438d-8f1d-876e7ec77cb4
|
add
|
Please add a hydroxyl to the molecule C[NH2+]Cc1cc(Cl)ccc1OCCC1CCCO1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH2+]Cc1cc(Cl)ccc1OCCC1CCCO1.
|
C[NH2+]Cc1c(OCCC2CCCO2)ccc(Cl)c1O
|
hydroxyl
| null |
36708de8-96f0-4542-95d0-241a328383d7
|
sub
|
Modify the molecule C[NH+](C)CCN(CC(=O)[O-])C(=O)c1sccc1Cl by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+](C)CCN(CC(=O)[O-])C(=O)c1sccc1Cl
|
C[NH+](C)CCN(CC(=O)[O-])C(=O)c1sccc1C#N
|
nitrile
|
halo
|
3b5f5e39-4855-4aca-bad6-6fef45810445
|
sub
|
Please substitute a halo in the molecule COc1cc(Cl)c(-c2ccc3c(c2)N2CC[NH2+]CCC2C3)c(Cl)c1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(Cl)c(-c2ccc3c(c2)N2CC[NH2+]CCC2C3)c(Cl)c1
|
CC(=O)c1cc(OC)cc(Cl)c1-c1ccc2c(c1)N1CC[NH2+]CCC1C2
|
aldehyde
|
halo
|
5c78cf46-827b-436b-9d2d-4881b3942bad
|
sub
|
Please substitute a hydroxyl in the molecule CC(C)c1ccc(-n2cc(CCCO)nn2)cc1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)c1ccc(-n2cc(CCCO)nn2)cc1
|
CC(C)c1ccc(-n2cc(CCCC(=O)OH)nn2)cc1
|
carboxyl
|
hydroxyl
|
54f32cc7-d9d2-4dd1-ba4a-2f293f6d3c15
|
add
|
Modify the molecule Cc1noc(C2COCC[NH+]2CCC2CCCC(C)C2)n1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1noc(C2COCC[NH+]2CCC2CCCC(C)C2)n1
|
Cc1noc(C2COCC[NH+]2CCC2CC(C)CC(c3ccccc3)C2)n1
|
benzene
| null |
d7ac1fae-6250-4ca9-a983-f4232f5de5f8
|
add
|
Modify the molecule Cc1cc(NC(=O)CN2CCC([NH+](C)Cc3noc(C)n3)C2)on1 by adding a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(NC(=O)CN2CCC([NH+](C)Cc3noc(C)n3)C2)on1
|
Cc1nc(C[NH+](C)C2CCN(CC(=O)Nc3cc(CCC=O)no3)C2)no1
|
aldehyde
| null |
93438a92-b5a4-42cf-bcbe-37c4b53ec92e
|
delete
|
Please remove a amine from the molecule Cc1ccc(CO)cc1S(=O)(=O)NCCOCC1CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(CO)cc1S(=O)(=O)NCCOCC1CC1.
|
Cc1ccc(CO)cc1S(=O)(=O)CCOCC1CC1
| null |
amine
|
3b17de3a-5506-4058-8b20-a75c620a79d3
|
delete
|
Please remove a benzene ring from the molecule O=C(COc1ccccc1)Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccc(Cl)cc1)N2.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(COc1ccccc1)Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccc(Cl)cc1)N2.
|
O=C(CO)Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccc(Cl)cc1)N2
| null |
benzene
|
baa12b1a-e368-42ee-a574-32ef63633119
|
delete
|
Modify the molecule Cc1ccc(COc2ccc(C=C(C#N)c3cccc([N+](=O)[O-])c3)cc2I)cc1 by removing a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(COc2ccc(C=C(C#N)c3cccc([N+](=O)[O-])c3)cc2I)cc1
|
Cc1ccc(COc2ccc(C=Cc3cccc([N+](=O)[O-])c3)cc2I)cc1
| null |
nitrile
|
43c0e17d-39eb-45ca-add2-d604a8787982
|
delete
|
Modify the molecule Cc1ccc(S(=O)(=O)NC(CC(=O)[O-])C(=O)[O-])cc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(S(=O)(=O)NC(CC(=O)[O-])C(=O)[O-])cc1
|
CS(=O)(=O)NC(CC(=O)[O-])C(=O)[O-]
| null |
benzene
|
3e864e23-32b8-4613-a477-7e59c793a693
|
add
|
Please add a carboxyl to the molecule COC1C[NH2+]CC1NC(=O)C(C)Cc1ccccc1Cl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC1C[NH2+]CC1NC(=O)C(C)Cc1ccccc1Cl.
|
COC1C[NH2+]CC1NC(=O)C(C)Cc1ccc(C(=O)O)cc1Cl
|
carboxyl
| null |
f9aa58a5-4af2-47ca-9842-d9079b6499f2
|
add
|
Please add a hydroxyl to the molecule CCOC(=O)C1CCC(OCC[NH+]2CCN(c3nc(N)nc4c3CCc3cc(OCc5ccc(Cl)cc5)ccc3-4)CC2)C1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)C1CCC(OCC[NH+]2CCN(c3nc(N)nc4c3CCc3cc(OCc5ccc(Cl)cc5)ccc3-4)CC2)C1.
|
CCOC(=O)C1CCC(OCC[NH+]2CCN(c3nc(N)nc4c3C(O)Cc3cc(OCc5ccc(Cl)cc5)ccc3-4)CC2)C1
|
hydroxyl
| null |
17f55bb1-6c04-4b19-96c6-08cab5c5e8d0
|
delete
|
Please remove a hydroxyl from the molecule O=C1CCCC2CCCC12O.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C1CCCC2CCCC12O.
|
O=C1CCCC2CCCC12
| null |
hydroxyl
|
4a426b86-4e29-4090-b2c9-2413ee43336c
|
add
|
Modify the molecule C=C(C)C(=O)Oc1ccc(N=Nc2ccc(-c3ccc(N=Nc4ccc(OC(=O)C(=C)C)c(C(F)(F)F)c4)c(S(=O)(=O)[O-])c3)cc2)cc1C by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=C(C)C(=O)Oc1ccc(N=Nc2ccc(-c3ccc(N=Nc4ccc(OC(=O)C(=C)C)c(C(F)(F)F)c4)c(S(=O)(=O)[O-])c3)cc2)cc1C
|
C=C(C)C(=O)Oc1ccc(N=Nc2ccc(-c3ccc(N=Nc4cc(C(F)(F)F)c(OC(=O)C(=C)C)cc4O)c(S(=O)(=O)[O-])c3)cc2)cc1C
|
hydroxyl
| null |
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