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 |
|---|---|---|---|---|---|---|
21915f61-ba46-4332-8b6f-400ecf60365a
|
sub
|
Please substitute a hydroxyl in the molecule CCC1CN(CC(C)(C)O)CC[NH+]1CC(C)O with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC1CN(CC(C)(C)O)CC[NH+]1CC(C)O
|
CCC1CN(CC(C)(C)C(=O)O)CC[NH+]1CC(C)O
|
carboxyl
|
hydroxyl
|
062a63b2-95ef-4f97-836c-02a1c50bb905
|
add
|
Modify the molecule C[NH2+]C(C)c1sc(C(OC)C(C)(C)C)nc1C by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH2+]C(C)c1sc(C(OC)C(C)(C)C)nc1C
|
C[NH2+]C(CC(=O)O)c1sc(C(OC)C(C)(C)C)nc1C
|
carboxyl
| null |
81a84365-bf5e-4182-a375-b9c40f0be2fc
|
sub
|
Please substitute a nitrile in the molecule CC(NC(=O)c1cccc(C(=O)Nc2ccc(C#N)cc2)c1)c1ccccc1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(NC(=O)c1cccc(C(=O)Nc2ccc(C#N)cc2)c1)c1ccccc1
|
CC(NC(=O)c1cccc(C(=O)Nc2ccc(S)cc2)c1)c1ccccc1
|
thiol
|
nitrile
|
478cbbec-63ec-4dee-a741-a457ec73e342
|
sub
|
Modify the molecule Cc1cc(N)n(Cc2ccc(Cl)cc2Br)n1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(N)n(Cc2ccc(Cl)cc2Br)n1
|
Cc1cc(N)n(Cc2ccc(NO)cc2Br)n1
|
nitro
|
halo
|
d02e9fa7-1dfa-4446-bc79-c05ee3bc4d0e
|
sub
|
Please substitute a halo in the molecule CCC(CC)N(CCO)c1ccc(C[NH3+])cc1F with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(CC)N(CCO)c1ccc(C[NH3+])cc1F
|
CCC(CC)N(CCO)c1ccc(C[NH3+])cc1O
|
hydroxyl
|
halo
|
4e9d9a7d-06d1-4ca6-8b6d-fd2ac5093e09
|
delete
|
Modify the molecule COCCNc1ccc2[nH+]cc(-c3cncc(OC)c3)n2n1 by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCCNc1ccc2[nH+]cc(-c3cncc(OC)c3)n2n1
|
COCCc1ccc2[nH+]cc(-c3cncc(OC)c3)n2n1
| null |
amine
|
bc1c488c-ad77-4ff4-bb40-746a8855feaf
|
add
|
Modify the molecule CCCCOCC1OC(n2ccc(=O)[nH]c2=O)C2OC(C)(C)OC12 by adding a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCOCC1OC(n2ccc(=O)[nH]c2=O)C2OC(C)(C)OC12
|
CCCCOCC1OC(n2ccc(=O)[nH]c2=O)C2OC(C)(CCC=O)OC12
|
aldehyde
| null |
cccac5a1-1576-4f93-beca-841b61d060d4
|
delete
|
Please remove a benzene ring from the molecule Cc1cc(C)c(C2CCCCC2C[NH2+]CC(C)C)cc1C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(C)c(C2CCCCC2C[NH2+]CC(C)C)cc1C.
|
CCCC1CCCCC1C[NH2+]CC(C)C
| null |
benzene
|
bddfd7e6-9d3d-473c-914f-269d410de68a
|
sub
|
Modify the molecule Cc1ccc(C(O)C[NH+]2CCN(C(=O)c3ccccc3F)CC2)c(C)c1 by substituting a hydroxyl with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C(O)C[NH+]2CCN(C(=O)c3ccccc3F)CC2)c(C)c1
|
Cc1ccc(C(C#N)C[NH+]2CCN(C(=O)c3ccccc3F)CC2)c(C)c1
|
nitrile
|
hydroxyl
|
89a11619-367a-4d22-84f4-ca1fc6bdfb60
|
sub
|
Please substitute a halo in the molecule CC(Nc1ccnc(NCCOc2ccc(F)cc2)n1)c1ccccc1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(Nc1ccnc(NCCOc2ccc(F)cc2)n1)c1ccccc1
|
CC(Nc1ccnc(NCCOc2ccc(C(=O)O)cc2)n1)c1ccccc1
|
carboxyl
|
halo
|
7ee03f3d-a3e7-4ced-af02-57e13a8ec20b
|
delete
|
Please remove a amine from the molecule COc1cc(NS(=O)(=O)c2ccc(=O)[nH]c2)ccc1F.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(NS(=O)(=O)c2ccc(=O)[nH]c2)ccc1F.
|
COc1cc(S(=O)(=O)c2ccc(=O)[nH]c2)ccc1F
| null |
amine
|
08c70e2d-529d-4c51-ad3e-3935223203d5
|
delete
|
Please remove a benzene ring from the molecule CC1CC(C)C[NH+](Cc2ccccc2CNC(=O)C(N=C2NS(=O)(=O)c3ccccc32)C(C)C)C1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CC(C)C[NH+](Cc2ccccc2CNC(=O)C(N=C2NS(=O)(=O)c3ccccc32)C(C)C)C1.
|
CC1CC(C)C[NH+](CCNC(=O)C(N=C2NS(=O)(=O)c3ccccc32)C(C)C)C1
| null |
benzene
|
590d3e9a-21de-45cb-b09a-809881b35155
|
sub
|
Please substitute a halo in the molecule CC(CNC(=O)N1CC(=O)NC2CCCCC21)Oc1ccc(F)cc1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(CNC(=O)N1CC(=O)NC2CCCCC21)Oc1ccc(F)cc1
|
CC(CNC(=O)N1CC(=O)NC2CCCCC21)Oc1ccc(S)cc1
|
thiol
|
halo
|
12798594-92d0-478a-b51c-a7df27c517b3
|
sub
|
Modify the molecule CCOC(C)(C)C(O)c1ncccc1OC by substituting a hydroxyl with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(C)(C)C(O)c1ncccc1OC
|
CCOC(C)(C)C(C(=O)O)c1ncccc1OC
|
carboxyl
|
hydroxyl
|
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
|
ea727a37-4d92-4bf6-b7db-5aa74111a8af
|
sub
|
Modify the molecule CC1CCCC1C[NH2+]Cc1cc(Cl)cc(Cl)c1O by substituting a hydroxyl with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CCCC1C[NH2+]Cc1cc(Cl)cc(Cl)c1O
|
CC1CCCC1C[NH2+]Cc1cc(Cl)cc(Cl)c1C#N
|
nitrile
|
hydroxyl
|
40502daf-7530-4d76-9461-a6d8efa0fe2c
|
delete
|
Please remove a carboxyl from the molecule O=C(C[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)CSc4cc(Cl)ccc4Cl)C3SC2)cc1)NC(CO)C(=O)O.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(C[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)CSc4cc(Cl)ccc4Cl)C3SC2)cc1)NC(CO)C(=O)O.
|
O=C(C[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)CSc4cc(Cl)ccc4Cl)C3SC2)cc1)NCCO
| null |
carboxyl
|
8c1d9313-838f-4840-a367-dacecad9c6f4
|
sub
|
Please substitute a hydroxyl in the molecule C=CCc1cc(C=NNC(=O)CC(=O)Nc2ccc(Cl)cc2)cc(OC)c1O with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CCc1cc(C=NNC(=O)CC(=O)Nc2ccc(Cl)cc2)cc(OC)c1O
|
C=CCc1cc(C=NNC(=O)CC(=O)Nc2ccc(Cl)cc2)cc(OC)c1I
|
halo
|
hydroxyl
|
8ac17661-a875-4bde-9486-4cdddda126c1
|
delete
|
Modify the molecule CCOc1ccc(-c2nsc(NC(=O)C3CC3C)c2C)cc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1ccc(-c2nsc(NC(=O)C3CC3C)c2C)cc1
|
CCOc1nsc(NC(=O)C2CC2C)c1C
| null |
benzene
|
1171d03d-6313-4639-806a-01c24f4522d2
|
sub
|
Modify the molecule CC(C)(NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc2c(c1)CCNC(=O)C2 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc2c(c1)CCNC(=O)C2
|
CC(C)(NC(=O)c1ccc(O)s1)C(=O)Nc1ccc2c(c1)CCNC(=O)C2
|
hydroxyl
|
halo
|
0f5bf8a4-a79c-4486-a06d-307ed20d1052
|
delete
|
Modify the molecule C[NH+]1C2CCC1CC(C[NH+]=C(N)[NH+]=C(N)N)C2 by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+]1C2CCC1CC(C[NH+]=C(N)[NH+]=C(N)N)C2
|
C[NH+]1C2CCC1CC(C[NH+]=C[NH+]=C(N)N)C2
| null |
amine
|
be19b482-b124-4f32-9191-e916c237baf0
|
sub
|
Please substitute a halo in the molecule CCC(CC)OC(CC(C)(C)C1CCCCC1)Oc1ccc(CI)cc1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(CC)OC(CC(C)(C)C1CCCCC1)Oc1ccc(CI)cc1
|
CCC(CC)OC(CC(C)(C)C1CCCCC1)Oc1ccc(C[N+](=O)[O-])cc1
|
nitro
|
halo
|
2ca07fcf-5688-47ed-bc31-be8dfac4b58d
|
add
|
Please add a hydroxyl to the molecule CCc1ccc(NC(=O)c2ccncc2)c(C(=O)[O-])c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1ccc(NC(=O)c2ccncc2)c(C(=O)[O-])c1.
|
CCc1ccc(NC(=O)c2ccncc2)c(C(=O)[O-])c1O
|
hydroxyl
| null |
fcd571d3-9c02-4694-b373-8337f458e66d
|
add
|
Modify the molecule NC(=O)c1ccccc1NCC(=O)N1CCCCC1CCC(=O)[O-] by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NC(=O)c1ccccc1NCC(=O)N1CCCCC1CCC(=O)[O-]
|
NC(=O)c1ccccc1NCC(=O)N1C(CCC(=O)[O-])CCCC1C(=O)O
|
carboxyl
| null |
dc7f693c-cc3f-4e29-8cc4-ccb93d141253
|
delete
|
Please remove a hydroxyl from the molecule O=C(CCCCCC(NC(=O)NCCCc1ccccc1)C(=O)Nc1ccccc1)NO.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(CCCCCC(NC(=O)NCCCc1ccccc1)C(=O)Nc1ccccc1)NO.
|
NC(=O)CCCCCC(NC(=O)NCCCc1ccccc1)C(=O)Nc1ccccc1
| null |
hydroxyl
|
fa7fd6ca-0d4a-4256-ab1e-2fcfd9ff11ca
|
add
|
Modify the molecule CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCC=CCCCCCC by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCC=CCCCCCC
|
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCC=C(CCCCCCC)c1ccccc1
|
benzene
| null |
80d3628e-9441-4fd6-a911-8fe725491cde
|
add
|
Please add a hydroxyl to the molecule COC(=O)c1cc(COc2cnc(OC)cc2C=O)c2[nH+]c(Br)cn2c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)c1cc(COc2cnc(OC)cc2C=O)c2[nH+]c(Br)cn2c1.
|
COC(=O)c1cc(COc2cnc(OC)cc2C(=O)O)c2[nH+]c(Br)cn2c1
|
hydroxyl
| null |
2abd3a4c-9260-4e72-86fb-19f57d515feb
|
add
|
Modify the molecule CC1C[NH2+]CCN1C(=O)c1cc(Br)c2c(c1)OCCO2 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1C[NH2+]CCN1C(=O)c1cc(Br)c2c(c1)OCCO2
|
CC1C[NH2+]CC(c2ccccc2)N1C(=O)c1cc(Br)c2c(c1)OCCO2
|
benzene
| null |
dbb9ceba-26c3-41b4-b00a-9265e5c379b6
|
add
|
Please add a hydroxyl to the molecule C=C(c1ccccc1)c1ccc(CC)cc1Nc1ccc(C)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=C(c1ccccc1)c1ccc(CC)cc1Nc1ccc(C)cc1.
|
C=C(c1ccccc1)c1ccc(CC)cc1Nc1ccc(C)c(O)c1
|
hydroxyl
| null |
281c822e-e34d-4104-b5cd-22127290a52c
|
add
|
Modify the molecule C[N+](C(=O)Cc1ccccc1)(C1CCN(c2cc[nH+]cc2)CC1)C1CCc2ccc(OC(=O)[O-])cc21 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[N+](C(=O)Cc1ccccc1)(C1CCN(c2cc[nH+]cc2)CC1)C1CCc2ccc(OC(=O)[O-])cc21
|
C[N+](C(=O)Cc1ccccc1)(C1CCc2ccc(OC(=O)[O-])cc21)C1CCN(c2cc[nH+]cc2)CC1O
|
hydroxyl
| null |
20318f18-29d6-4ed9-9f95-d4d6ec990aeb
|
sub
|
Modify the molecule CC(C)(C)OC(=O)NCc1cc2cc(BOC(C)(C)C(C)(C)P)cc(C(F)(F)F)c2o1 by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)OC(=O)NCc1cc2cc(BOC(C)(C)C(C)(C)P)cc(C(F)(F)F)c2o1
|
CC(=O)C(F)(F)c1cc(BOC(C)(C)C(C)(C)P)cc2cc(CNC(=O)OC(C)(C)C)oc12
|
aldehyde
|
halo
|
967777ce-b433-4b46-965a-b086b0d6b0fa
|
delete
|
Please remove a hydroxyl from the molecule Cc1cc[n+](CCC(=O)NCC(C)O)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc[n+](CCC(=O)NCC(C)O)cc1.
|
CCC(=O)NCC(C)Cc1cc[n+]cc1C
| null |
hydroxyl
|
d40e3f8c-9190-473f-9ad8-59a29c64888e
|
sub
|
Modify the molecule Cc1cc(C(C)O)ccc1OCC1CC1 by substituting a hydroxyl with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(C(C)O)ccc1OCC1CC1
|
Cc1cc(C(C)S)ccc1OCC1CC1
|
thiol
|
hydroxyl
|
80b00ff4-2959-48e5-820d-bbf2daa998a7
|
delete
|
Please remove a hydroxyl from the molecule CCCC1CCN(C(=O)C(C(N)=[NH+]O)C(C)C)CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCC1CCN(C(=O)C(C(N)=[NH+]O)C(C)C)CC1.
|
CCCC1CCN(C(=O)C(C(=[NH+])N)C(C)C)CC1
| null |
hydroxyl
|
a9889789-0aa7-4cf6-aa97-40fece3c5404
|
delete
|
Please remove a benzene ring from the molecule CCN(Cc1ccccc1)C(=O)COc1ccc(I)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCN(Cc1ccccc1)C(=O)COc1ccc(I)cc1.
|
CCN(C)C(=O)COc1ccc(I)cc1
| null |
benzene
|
ed2fd0cc-4feb-48bb-8df1-d4ded8a41c99
|
delete
|
Please remove a halo from the molecule Cc1ccc(-c2csc3ncn(Cc4nc(-c5ccc(Cl)cc5)no4)c(=O)c23)s1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(-c2csc3ncn(Cc4nc(-c5ccc(Cl)cc5)no4)c(=O)c23)s1.
|
Cc1ccc(-c2csc3ncn(Cc4nc(-c5ccccc5)no4)c(=O)c23)s1
| null |
halo
|
39632754-b90f-4215-bb2c-10a9477c8b8a
|
add
|
Please add a hydroxyl to the molecule O=C1CCC(=O)[N+]1(O)Cc1cccc(C[N+]2(O)C(=O)CCC2=O)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C1CCC(=O)[N+]1(O)Cc1cccc(C[N+]2(O)C(=O)CCC2=O)c1.
|
O=C1CCC(=O)[N+]1(O)Cc1cc(O)cc(C[N+]2(O)C(=O)CCC2=O)c1
|
hydroxyl
| null |
bccf4b64-84e0-461f-a9f6-863066d4d4fc
|
sub
|
Please substitute a hydroxyl in the molecule CNc1cc(C(=O)NC(Cc2ccccc2)C[NH+](C)C)cc(-c2cccc(CN3OCC(C(C)O)C3C(=O)NC3CC4CC(C3C)C4(C)C)c2OC)c1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CNc1cc(C(=O)NC(Cc2ccccc2)C[NH+](C)C)cc(-c2cccc(CN3OCC(C(C)O)C3C(=O)NC3CC4CC(C3C)C4(C)C)c2OC)c1
|
CNc1cc(C(=O)NC(Cc2ccccc2)C[NH+](C)C)cc(-c2cccc(CN3OCC(C(C)S)C3C(=O)NC3CC4CC(C3C)C4(C)C)c2OC)c1
|
thiol
|
hydroxyl
|
9b86aed7-cadd-4a5e-8318-4c3718904339
|
add
|
Modify the molecule CN(c1cccc(Br)c1)C1CCCCC1[NH3+] by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN(c1cccc(Br)c1)C1CCCCC1[NH3+]
|
CN(c1ccc(O)c(Br)c1)C1CCCCC1[NH3+]
|
hydroxyl
| null |
9cbee5ac-3f69-48f6-a77b-a6eef76b8d26
|
delete
|
Please remove a benzene ring from the molecule Bc1cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C(C)(O)CCN(CC)S(C)(=O)=O)CC2)cc(C)c1O.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Bc1cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C(C)(O)CCN(CC)S(C)(=O)=O)CC2)cc(C)c1O.
|
BCOCC(OC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1)C(=O)N1CCC(C(C)(O)CCN(CC)S(C)(=O)=O)CC1
| null |
benzene
|
1cce48ac-5b6e-4d8b-a65b-cc503444eaeb
|
add
|
Modify the molecule CCNS(=O)(=O)CCNC(=O)c1ncccc1C#CCO by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCNS(=O)(=O)CCNC(=O)c1ncccc1C#CCO
|
CCNS(=O)(=O)C(O)CNC(=O)c1ncccc1C#CCO
|
hydroxyl
| null |
19909b49-2880-444d-830c-c40f85635b8a
|
delete
|
Please remove a hydroxyl from the molecule Cc1cc(C)c(C[NH3+])c(N2CC[NH+](CC(C)(C)O)CC2)n1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(C)c(C[NH3+])c(N2CC[NH+](CC(C)(C)O)CC2)n1.
|
Cc1cc(C)c(C[NH3+])c(N2CC[NH+](CC(C)C)CC2)n1
| null |
hydroxyl
|
3d6dccb3-71d7-444a-9b24-49843b85735e
|
delete
|
Modify the molecule CC(=O)c1ccc(N2C3CCC2CC(NC(=O)c2ccc(C(N)=O)c(NCCC[NH2+]C(C)C)c2)C3)nc1 by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)c1ccc(N2C3CCC2CC(NC(=O)c2ccc(C(N)=O)c(NCCC[NH2+]C(C)C)c2)C3)nc1
|
CC(=O)c1ccc(N2C3CCC2CC(NC(=O)c2ccc(C(N)=O)c(CCC[NH2+]C(C)C)c2)C3)nc1
| null |
amine
|
081679df-8f05-4eb8-882c-42f1932ab281
|
add
|
Please add a benzene ring to the molecule CC(C)C(C)Sc1nnc(SSc2n[nH]c(=S)s2)s1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)C(C)Sc1nnc(SSc2n[nH]c(=S)s2)s1.
|
CC(Cc1ccccc1)C(C)Sc1nnc(SSc2n[nH]c(=S)s2)s1
|
benzene
| null |
c46c3075-7ee8-41b3-bb08-cdefa5af494c
|
delete
|
Modify the molecule FC1=C(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C1(F)F by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
FC1=C(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
|
FC(F)(F)C1=CC(F)(F)C(F)(F)C(F)(F)C1(F)F
| null |
halo
|
1d96c15b-b3f5-4acb-b07f-30a4efaf50e9
|
add
|
Modify the molecule O=S(=O)(Nc1cc(Cl)ccc1Cl)c1cc(CO)cs1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=S(=O)(Nc1cc(Cl)ccc1Cl)c1cc(CO)cs1
|
O=S(=O)(Nc1cc(Cl)ccc1Cl)c1cc(C(O)c2ccccc2)cs1
|
benzene
| null |
e85bc98b-486f-4a2f-9d9a-54cb84e6fde4
|
delete
|
Modify the molecule CC(C)C12CCC34OC3(C(O)CC3(C)C(C(=O)[O-])CCCC34C)C1(O)O2 by removing a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)C12CCC34OC3(C(O)CC3(C)C(C(=O)[O-])CCCC34C)C1(O)O2
|
CC(C)C12CCC34OC3(C(O)CC3(C)C(C(=O)[O-])CCCC34C)C1O2
| null |
hydroxyl
|
883e8866-c259-40f2-b72a-92b5e68b7e5d
|
sub
|
Please substitute a halo in the molecule COc1cccc(NC(=O)c2c(Cl)c(C)nn2C)c1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cccc(NC(=O)c2c(Cl)c(C)nn2C)c1
|
CC(=O)c1c(C)nn(C)c1C(=O)Nc1cccc(OC)c1
|
aldehyde
|
halo
|
ab24ed6e-04d8-46f3-a840-513683bfff14
|
delete
|
Modify the molecule CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3ccccc3)n(Cc3cccc4ccccc34)nc21 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3ccccc3)n(Cc3cccc4ccccc34)nc21
|
CC(C)Cn1c(=O)n(C)c(=O)c2cn(Cc3cccc4ccccc34)nc21
| null |
benzene
|
a78da731-1455-4ecd-9df3-1dd7b354eeea
|
delete
|
Modify the molecule O=C1C=CC2=CC=C(O)C=CC1C2 by removing a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C1C=CC2=CC=C(O)C=CC1C2
|
O=C1C=CC2=CC=CC=CC1C2
| null |
hydroxyl
|
2b7777cf-03be-48d2-bd1b-d5d664a7b7ae
|
delete
|
Modify the molecule Cc1ccc(-c2nnc(SCC(=O)Nc3cccc(C(=O)[O-])c3)n2N)cc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(-c2nnc(SCC(=O)Nc3cccc(C(=O)[O-])c3)n2N)cc1
|
Cc1nnc(SCC(=O)Nc2cccc(C(=O)[O-])c2)n1N
| null |
benzene
|
b0132ca1-e1d1-42c0-96ee-155c6dd59a79
|
delete
|
Modify the molecule C=C(C)C(=O)OCCC(CCOC(=O)C(=C)C)c1ccc(-c2ccc(N(c3ccc(C)c(C)c3)c3ccc(C)c(C)c3)cc2)cc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=C(C)C(=O)OCCC(CCOC(=O)C(=C)C)c1ccc(-c2ccc(N(c3ccc(C)c(C)c3)c3ccc(C)c(C)c3)cc2)cc1
|
C=C(C)C(=O)OCCC(CCOC(=O)C(=C)C)c1ccc(N(c2ccc(C)c(C)c2)c2ccc(C)c(C)c2)cc1
| null |
benzene
|
73d018c0-817e-4d8c-8e51-3ae4d1637081
|
add
|
Please add a hydroxyl to the molecule C[NH2+]CC1CCCN(c2nc3c(cc2C(N)=O)CCC3)C1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH2+]CC1CCCN(c2nc3c(cc2C(N)=O)CCC3)C1.
|
C[NH2+]CC1CCC(O)N(c2nc3c(cc2C(N)=O)CCC3)C1
|
hydroxyl
| null |
ca69c27d-7c57-4b9e-9a5f-bb9c8aafabf7
|
sub
|
Modify the molecule O=C(NC1CC[NH+](Cc2ccncc2)CC1)N1CCc2ccc(F)cc21 by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NC1CC[NH+](Cc2ccncc2)CC1)N1CCc2ccc(F)cc21
|
O=C(NC1CC[NH+](Cc2ccncc2)CC1)N1CCc2ccc(S)cc21
|
thiol
|
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
|
cac37a3b-e003-4c1e-b266-284596010163
|
delete
|
Modify the molecule CCc1nn(C)cc1Nc1ccc(C(F)(F)F)cc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1nn(C)cc1Nc1ccc(C(F)(F)F)cc1
|
CCc1nn(C)cc1NC(F)(F)F
| null |
benzene
|
ed5cfb0d-5300-4a4b-b07f-8aca07628c67
|
sub
|
Please substitute a hydroxyl in the molecule Cc1ccc(C(=O)N(CC(C)C)CC2C[NH+](CC(O)COC(C)C)CCO2)cc1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C(=O)N(CC(C)C)CC2C[NH+](CC(O)COC(C)C)CCO2)cc1
|
Cc1ccc(C(=O)N(CC(C)C)CC2C[NH+](CC(C#N)COC(C)C)CCO2)cc1
|
nitrile
|
hydroxyl
|
04a49acc-5a19-4591-9932-090ea8b1315d
|
add
|
Please add a benzene ring to the molecule Cn1nc(C[NH+]2CCN(c3ccc4ncnc(N5CCCC5)c4c3)CC2)ccc1=O.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cn1nc(C[NH+]2CCN(c3ccc4ncnc(N5CCCC5)c4c3)CC2)ccc1=O.
|
Cn1nc(C[NH+]2CCN(c3ccc4ncnc(N5CCCC5)c4c3)CC2)c(-c2ccccc2)cc1=O
|
benzene
| null |
6b245b2f-e248-4a0a-8adc-a85a9aa14d82
|
delete
|
Please remove a halo from the molecule CC12OC(=O)C1(C(O)C1C=CCCC1)[NH2+]C=CC2CCCl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC12OC(=O)C1(C(O)C1C=CCCC1)[NH2+]C=CC2CCCl.
|
CCC1C=C[NH2+]C2(C(O)C3C=CCCC3)C(=O)OC12C
| null |
halo
|
6e4327a1-9584-4600-8a0b-4ad10bc5ebe4
|
sub
|
Please substitute a halo in the molecule CCOC(=O)c1cc(Br)c2sc(N)cc2c1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)c1cc(Br)c2sc(N)cc2c1
|
CCOC(=O)c1cc(C#N)c2sc(N)cc2c1
|
nitrile
|
halo
|
1bc634b6-7961-4c00-a087-370720808656
|
sub
|
Modify the molecule C[NH+](C)C1CC[NH+](CC(c2cccc(C(F)(F)F)c2)C2(O)CCCCC2)CC1 by substituting a hydroxyl with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+](C)C1CC[NH+](CC(c2cccc(C(F)(F)F)c2)C2(O)CCCCC2)CC1
|
C[NH+](C)C1CC[NH+](CC(c2cccc(C(F)(F)F)c2)C2(C(=O)[OH])CCCCC2)CC1
|
carboxyl
|
hydroxyl
|
e677f569-e8d4-4d6d-a5e0-9f4a3e7ad6dd
|
delete
|
Please remove a halo from the molecule Nc1nc(=O)n(C2OC(CO)(CF)C(O)C2F)cc1F.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Nc1nc(=O)n(C2OC(CO)(CF)C(O)C2F)cc1F.
|
Nc1ccn(C2OC(CO)(CF)C(O)C2F)c(=O)n1
| null |
halo
|
49a57105-6f98-4515-93b7-b53e557b4b8a
|
sub
|
Please substitute a halo in the molecule CCC[NH2+]C(Cc1cc(F)cc(F)c1)c1ccc(Br)o1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC[NH2+]C(Cc1cc(F)cc(F)c1)c1ccc(Br)o1
|
CCC[NH2+]C(Cc1cc(F)cc(C(=O)[OH])c1)c1ccc(Br)o1
|
carboxyl
|
halo
|
117123b8-ee6f-4ae5-a8f1-74ee21bddf56
|
sub
|
Modify the molecule CCS(=O)(=O)CCNC(NCCc1nc(C(F)(F)F)cs1)=[NH+]C by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCS(=O)(=O)CCNC(NCCc1nc(C(F)(F)F)cs1)=[NH+]C
|
CCS(=O)(=O)CCNC(NCCc1nc(C(F)(F)C#N)cs1)=[NH+]C
|
nitrile
|
halo
|
b942bec0-43c8-47c7-a4ec-75b8d1ec7af7
|
sub
|
Modify the molecule NC(=[NH+]OC(=O)c1ccc(Br)cc1)c1ccncc1 by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NC(=[NH+]OC(=O)c1ccc(Br)cc1)c1ccncc1
|
N#Cc1ccc(C(=O)O[NH+]=C(N)c2ccncc2)cc1
|
nitrile
|
halo
|
2eaae0dd-e008-4c78-822f-f846521b4e9f
|
delete
|
Modify the molecule COc1ccc2c(c1)c1c(n2CO)C[NH+]2CCc3cc(OC)c(OCc4ccc(-n5cccn5)cc4)cc3C2C1 by removing a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc2c(c1)c1c(n2CO)C[NH+]2CCc3cc(OC)c(OCc4ccc(-n5cccn5)cc4)cc3C2C1
|
COc1ccc2c(c1)c1c(n2C)C[NH+]2CCc3cc(OC)c(OCc4ccc(-n5cccn5)cc4)cc3C2C1
| null |
hydroxyl
|
e92ff7a4-9c56-41eb-a5b3-85c24a10eff2
|
sub
|
Modify the molecule O=C(CCn1cnc2c(=O)nc[nH]c21)NCCOCCO by substituting a hydroxyl with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(CCn1cnc2c(=O)nc[nH]c21)NCCOCCO
|
CC(=O)CCOCCNC(=O)CCn1cnc2c(=O)nc[nH]c21
|
aldehyde
|
hydroxyl
|
d75d00ad-f0e5-47b9-8b5e-9efd35abd458
|
sub
|
Please substitute a halo in the molecule CCCCCCCCCCCCCCCCCCOS(=O)(=O)N(CCCCCCCCCCCCCCCCCC)c1c(C)c([N+](=O)[O-])c(C)c([N+](=O)[O-])c1Cl with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCCCCCCCCCCCCCCOS(=O)(=O)N(CCCCCCCCCCCCCCCCCC)c1c(C)c([N+](=O)[O-])c(C)c([N+](=O)[O-])c1Cl
|
CCCCCCCCCCCCCCCCCCOS(=O)(=O)N(CCCCCCCCCCCCCCCCCC)c1c(C)c([N+](=O)[O-])c(C)c([N+](=O)[O-])c1C(=O)[OH]
|
carboxyl
|
halo
|
7bef9759-ebcf-4825-b04c-2bf71e700ecc
|
delete
|
Modify the molecule CN(CC(O)C[NH2+]C(C)(C)CCCc1c(F)cccc1F)S(=O)(=O)c1cc(F)cc(CCC(=O)[O-])c1 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN(CC(O)C[NH2+]C(C)(C)CCCc1c(F)cccc1F)S(=O)(=O)c1cc(F)cc(CCC(=O)[O-])c1
|
CN(CC(O)C[NH2+]C(C)(C)CCCc1ccccc1F)S(=O)(=O)c1cc(F)cc(CCC(=O)[O-])c1
| null |
halo
|
895ff8bb-7a16-43ae-b72e-1bde8246b3e6
|
sub
|
Please substitute a halo in the molecule O=C1C2C=CC(CC2)C1Cl with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C1C2C=CC(CC2)C1Cl
|
O=C1C2C=CC(CC2)C1S
|
thiol
|
halo
|
84821d31-8e31-4a35-9240-14729c3d9746
|
add
|
Please add a benzene ring to the molecule COc1ccc(Cc2nc3scc(-c4ccc5ccccc5c4)c3c(=O)[nH]2)cc1OC.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(Cc2nc3scc(-c4ccc5ccccc5c4)c3c(=O)[nH]2)cc1OC.
|
COc1ccc(Cc2nc3scc(-c4ccc5ccccc5c4)c3c(=O)[nH]2)cc1OCc1ccccc1
|
benzene
| null |
585f3610-7c20-4248-b3d8-edabfc3adff5
|
add
|
Please add a carboxyl to the molecule C[NH+]=C(NCC[NH+]1CCN(C(=O)C2CCCC2)CC1)NCc1ccsc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+]=C(NCC[NH+]1CCN(C(=O)C2CCCC2)CC1)NCc1ccsc1.
|
C[NH+]=C(NCC[NH+]1CCN(C(=O)C2CCCC2)CC1C(=O)O)NCc1ccsc1
|
carboxyl
| null |
d7d7a031-e212-4d8a-a1bc-23d894441205
|
delete
|
Modify the molecule COc1ccc(NS(=O)(=O)c2c[nH+]c(C)[nH]2)c(O)c1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(NS(=O)(=O)c2c[nH+]c(C)[nH]2)c(O)c1
|
CON(O)S(=O)(=O)c1c[nH+]c(C)[nH]1
| null |
benzene
|
791a8a78-2f66-4ebf-b32d-37a408dace32
|
add
|
Please add a benzene ring to the molecule COc1ccc(C(=O)N2CCC(C)C2CO)cc1O.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(C(=O)N2CCC(C)C2CO)cc1O.
|
COc1ccc(C(=O)N2CC(c3ccccc3)C(C)C2CO)cc1O
|
benzene
| null |
b42f5a9a-7fd8-427a-ac0e-83666caec2f3
|
add
|
Please add a amine to the molecule CN1C(=O)C(CCO)c2cccc(F)c21.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN1C(=O)C(CCO)c2cccc(F)c21.
|
CN1C(=O)C(CCO)c2ccc(N)c(F)c21
|
amine
| null |
829b1602-c46d-4e3d-a546-745f728051c3
|
sub
|
Please substitute a halo in the molecule Cn1c(-c2ccncc2)nc(C(=O)NCc2ccc(Cl)c(Cl)c2)c([O-])c1=O with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cn1c(-c2ccncc2)nc(C(=O)NCc2ccc(Cl)c(Cl)c2)c([O-])c1=O
|
Cn1c(-c2ccncc2)nc(C(=O)NCc2ccc(O)c(Cl)c2)c([O-])c1=O
|
hydroxyl
|
halo
|
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
|
7fa27854-c9b5-41b5-b05f-d9ac2d142935
|
sub
|
Please substitute a nitrile in the molecule C#CCOc1c(CC=C)cc(C=C(C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1OCC with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C#CCOc1c(CC=C)cc(C=C(C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1OCC
|
C#CCOc1c(CC=C)cc(C=C(C(=O)O)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1OCC
|
carboxyl
|
nitrile
|
353bc2f9-5f6c-4d74-bbab-00b9bb3263c7
|
add
|
Please add a hydroxyl to the molecule COc1ccc(C2=C(O)C(=O)N(c3ccc(N4CCCCC4)cc3)C2c2ccc(O)c(OC)c2)c(OC)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(C2=C(O)C(=O)N(c3ccc(N4CCCCC4)cc3)C2c2ccc(O)c(OC)c2)c(OC)c1.
|
COc1ccc(C2=C(O)C(=O)N(c3ccc(N4CCCC(O)C4)cc3)C2c2ccc(O)c(OC)c2)c(OC)c1
|
hydroxyl
| null |
071972d1-8caf-47bd-ba39-cd3cfff72567
|
add
|
Please add a hydroxyl to the molecule Cc1nc(C(=O)Nc2ccccc2C[NH+]2CC(C)OC(C)C2)c(=O)[nH]c1C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nc(C(=O)Nc2ccccc2C[NH+]2CC(C)OC(C)C2)c(=O)[nH]c1C.
|
Cc1nc(C(=O)Nc2ccccc2C[NH+]2CC(C)OC(C)(O)C2)c(=O)[nH]c1C
|
hydroxyl
| null |
82b03830-83ac-4a83-991d-eeb733bd9119
|
add
|
Modify the molecule CC(C)Oc1cc(C(F)(F)F)cc2c1OC[NH+](C(C)C)C2 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)Oc1cc(C(F)(F)F)cc2c1OC[NH+](C(C)C)C2
|
CC(C)Oc1cc(C(F)(F)F)c(-c2ccccc2)c2c1OC[NH+](C(C)C)C2
|
benzene
| null |
03d4f041-4b61-4672-9792-cf086ade9bcf
|
delete
|
Modify the molecule CC1(C)CC(NC(=O)c2cc(F)ccc2N)CCO1 by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1(C)CC(NC(=O)c2cc(F)ccc2N)CCO1
|
CC1(C)CC(NC(=O)c2cccc(F)c2)CCO1
| null |
amine
|
e23686df-865c-4da6-8425-a7972c1f5930
|
sub
|
Please substitute a halo in the molecule CCOC(=O)CC[NH+](C)Cc1cccc(F)c1F with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)CC[NH+](C)Cc1cccc(F)c1F
|
CCOC(=O)CC[NH+](C)Cc1cccc(NO)c1F
|
nitro
|
halo
|
a4b073dd-a60c-463d-9707-ff81efd2374a
|
delete
|
Please remove a benzene ring from the molecule CCN(Cc1ccccc1)C(=O)CN(CCc1ccccc1F)C(C)=O.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCN(Cc1ccccc1)C(=O)CN(CCc1ccccc1F)C(C)=O.
|
CCN(C)C(=O)CN(CCc1ccccc1F)C(C)=O
| null |
benzene
|
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
|
1686eb7e-286f-41f8-9fe9-76fc64c89d8c
|
add
|
Please add a aldehyde to the molecule C1CCC(C2NC(C34CC5CC(CC(C5)C3)C4)=[NH+]C2C2CCCCC2)CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C1CCC(C2NC(C34CC5CC(CC(C5)C3)C4)=[NH+]C2C2CCCCC2)CC1.
|
O=CCC1CCCCC1C1NC(C23CC4CC(CC(C4)C2)C3)=[NH+]C1C1CCCCC1
|
aldehyde
| null |
24391da9-e195-44f8-b290-e0ca6f08e0a7
|
add
|
Please add a benzene ring to the molecule CCc1cccc(C)c1NC(=S)NC(=O)CCC(=O)OCCCc1ccccc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1cccc(C)c1NC(=S)NC(=O)CCC(=O)OCCCc1ccccc1.
|
CCc1ccc(-c2ccccc2)c(C)c1NC(=S)NC(=O)CCC(=O)OCCCc1ccccc1
|
benzene
| null |
1f898ad1-0161-4b2a-a474-5c12ed8627d3
|
add
|
Modify the molecule C[NH2+]CCCNC(=O)CC1CCC(C)C1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH2+]CCCNC(=O)CC1CCC(C)C1
|
C[NH2+]CCCNC(=O)CC1CCC(C)C1c1ccccc1
|
benzene
| null |
60699471-4115-4416-b80c-a49a34cf7a96
|
sub
|
Please substitute a hydroxyl in the molecule COc1cccc(C(O)CN(Cc2ccccc2)OC)c1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cccc(C(O)CN(Cc2ccccc2)OC)c1
|
COc1cccc(C(S)CN(Cc2ccccc2)OC)c1
|
thiol
|
hydroxyl
|
1242f046-0444-42e6-945b-38ce1ff71833
|
sub
|
Please substitute a halo in the molecule O=C([O-])c1ccc(F)c(C[NH2+]Cc2cc(F)ccc2Br)c1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C([O-])c1ccc(F)c(C[NH2+]Cc2cc(F)ccc2Br)c1
|
O=C([O-])c1ccc(C=O)c(C[NH2+]Cc2cc(F)ccc2)c1
|
aldehyde
|
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
|
944dbed2-f075-4cc2-b78f-6cb74b2b3d88
|
add
|
Please add a benzene ring to the molecule CC(C)=CCCC(C)=CCCC(C)=CC(C)CC(C)=CCCC(C)=CCCC(C)=CCO.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)=CCCC(C)=CCCC(C)=CC(C)CC(C)=CCCC(C)=CCCC(C)=CCO.
|
CC(C)=CCCC(C)=CCCC(C)=CC(C)CC(C)=CCC(C(C)=CCCC(C)=CCO)c1ccccc1
|
benzene
| null |
4d31b336-3784-4d92-9a45-7a1ab2bec014
|
add
|
Please add a amine to the molecule C[NH+]=C(NCc1cccc(OC(F)F)c1)NCc1cc(C(C)C)no1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+]=C(NCc1cccc(OC(F)F)c1)NCc1cc(C(C)C)no1.
|
C[NH+]=C(NCc1cccc(OC(F)F)c1)NCc1cc(C(C)CN)no1
|
amine
| null |
d42d733c-c389-41b1-bc6f-1e0e90996f6d
|
add
|
Modify the molecule CCOC(=O)CCC(=O)NC(=S)Nc1ccc(OCCc2ccccc2)cc1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)CCC(=O)NC(=S)Nc1ccc(OCCc2ccccc2)cc1
|
CCOC(=O)CCC(=O)NC(=S)Nc1ccc(OCCc2ccccc2O)cc1
|
hydroxyl
| null |
871431d3-2a6e-49dc-a277-d1aac7f7da78
|
sub
|
Modify the molecule CC(CCc1ccccc1)(Cn1ccnc1)Sc1ccc(Cl)cc1Cl by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(CCc1ccccc1)(Cn1ccnc1)Sc1ccc(Cl)cc1Cl
|
CC(CCc1ccccc1)(Cn1ccnc1)Sc1ccc(C#N)cc1Cl
|
nitrile
|
halo
|
bcc33bf0-756e-463b-b22f-cfa30578d935
|
add
|
Please add a benzene ring to the molecule O=C(NCCC[NH+]1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)[O-])ccc12.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NCCC[NH+]1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)[O-])ccc12.
|
O=C(NCCC[NH+]1CCC(Oc2ccc(Cl)c(Cl)c2)CC1c1ccccc1)c1c[nH]c(=O)c2cc(S(=O)[O-])ccc12
|
benzene
| null |
cd662749-36da-4ad2-a49e-476e279f51cb
|
delete
|
Modify the molecule C=CCSc1ccccc1NC(=O)c1ccc(C)nc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CCSc1ccccc1NC(=O)c1ccc(C)nc1
|
C=CCSNC(=O)c1ccc(C)nc1
| null |
benzene
|
5ba9bc83-2802-49ec-b83f-23b83a62174d
|
add
|
Please add a benzene ring to the molecule CCCCCCCCNc1cccc(NS(N)(=O)=O)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCCCCNc1cccc(NS(N)(=O)=O)c1.
|
CCC(CCCCCNc1cccc(NS(N)(=O)=O)c1)c1ccccc1
|
benzene
| null |
87c5674b-a623-463e-a8ab-5e7c122f9d53
|
sub
|
Please substitute a halo in the molecule Cc1cc(F)c(Br)cc1NC(=O)NC1CCc2nnnn2CC1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(F)c(Br)cc1NC(=O)NC1CCc2nnnn2CC1
|
CC(=O)c1cc(C)c(NC(=O)NC2CCc3nnnn3CC2)cc1Br
|
aldehyde
|
halo
|
042f4fe9-a702-482a-ada1-c3643d9ced0f
|
add
|
Please add a aldehyde to the molecule Nc1cc(NCC2CCCS2)nc(-c2ccccc2)n1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Nc1cc(NCC2CCCS2)nc(-c2ccccc2)n1.
|
Nc1cc(NCC2CCCS2)nc(-c2cccc(CC=O)c2)n1
|
aldehyde
| null |
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