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 |
|---|---|---|---|---|---|---|
ab66270e-b533-4827-b1ed-f02b88faab47
|
add
|
Please add a amine to the molecule CC[NH+]1CCN(S(=O)(=O)c2ccc(CC(=O)[O-])s2)CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC[NH+]1CCN(S(=O)(=O)c2ccc(CC(=O)[O-])s2)CC1.
|
NCC[NH+]1CCN(S(=O)(=O)c2ccc(CC(=O)[O-])s2)CC1
|
amine
| null |
36a7bf90-5831-4a95-8f64-db1b69071675
|
add
|
Please add a hydroxyl to the molecule CCCC(O)C1(O)C(O)=C(O)C1O.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCC(O)C1(O)C(O)=C(O)C1O.
|
CCC(O)C(O)C1(O)C(O)=C(O)C1O
|
hydroxyl
| null |
a4778e46-b7b6-40a8-b276-cc5b4ffdd6f4
|
add
|
Modify the molecule COc1ccc(C2C(=C([O-])c3cccc4ccccc34)C(=O)C(=O)N2c2cccc(Br)c2)cc1O by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(C2C(=C([O-])c3cccc4ccccc34)C(=O)C(=O)N2c2cccc(Br)c2)cc1O
|
COc1ccc(C2C(=C([O-])c3cccc4ccccc34)C(=O)C(=O)N2c2ccc(C(=O)O)c(Br)c2)cc1O
|
carboxyl
| null |
67b47643-692f-4342-88fc-223e3e891e66
|
add
|
Modify the molecule CC(O)C1NC(=O)C(NC(=O)c2ccc(N3CCN(c4ccc(N5CCC6(CCCC6)CC5)cc4)CC3)cc2)CC(O)CNC(=O)C2C(O)C(C)CN2C(=O)C(C(O)CC[NH3+])NC(=O)C(C(O)Cc2ccc(O)c(OCC[NH3+])c2)NC(=O)C2CC(O)CN2C1=O by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(O)C1NC(=O)C(NC(=O)c2ccc(N3CCN(c4ccc(N5CCC6(CCCC6)CC5)cc4)CC3)cc2)CC(O)CNC(=O)C2C(O)C(C)CN2C(=O)C(C(O)CC[NH3+])NC(=O)C(C(O)Cc2ccc(O)c(OCC[NH3+])c2)NC(=O)C2CC(O)CN2C1=O
|
CC(O)C1NC(=O)C(NC(=O)c2ccc(N3CCN(c4ccc(N5CCC6(CCCC6)CC5)cc4)CC3)cc2)CC(O)CNC(=O)C2C(O)C(C)CN2C(=O)C(C(O)CC[NH3+])NC(=O)C(C(O)Cc2ccc(O)c(OCC[NH3+])c2)NC(=O)C2CC(O)(O)CN2C1=O
|
hydroxyl
| null |
9c7a0b99-6b82-4322-a9bc-123bc4577f5d
|
add
|
Please add a hydroxyl to the molecule CC(C)CCC1(C)CNC(=O)CO1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)CCC1(C)CNC(=O)CO1.
|
CC(C)CCC1(CO)CNC(=O)CO1
|
hydroxyl
| null |
0b1f43f6-0c3b-4d8d-aeab-29f64911f0be
|
add
|
Modify the molecule c1ccc(OCCN2CC[NH+](Cc3cccnc3)CC2)cc1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
c1ccc(OCCN2CC[NH+](Cc3cccnc3)CC2)cc1
|
c1ccc(OCC(c2ccccc2)N2CC[NH+](Cc3cccnc3)CC2)cc1
|
benzene
| null |
06f3d299-9095-4f29-9698-1148f3947995
|
add
|
Please add a hydroxyl to the molecule CCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(C=Cc4ccc(F)cc4)nn3c2=O)cc1F.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(C=Cc4ccc(F)cc4)nn3c2=O)cc1F.
|
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(C=Cc4ccc(F)cc4O)nn3c2=O)cc1F
|
hydroxyl
| null |
c4aaad8d-e1b5-42aa-af68-c0d3c162271a
|
add
|
Please add a hydroxyl to the molecule Cc1ccc(C[NH+](Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)cs2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C[NH+](Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)cs2)cc1.
|
Cc1ccc(C[NH+](Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3O)cs2)cc1
|
hydroxyl
| null |
60d2cb38-c268-4bf4-94b2-c50f43afeca2
|
add
|
Please add a amine to the molecule Cc1ccc(C(C)[NH2+]CC(C)C[NH+]2CCCC2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C(C)[NH2+]CC(C)C[NH+]2CCCC2)cc1.
|
Cc1ccc(C(C)[NH2+]CC(C)C[NH+]2CCCC2)c(NH2)c1
|
amine
| null |
8779ba9f-9105-4e66-a64b-46bff3520c5c
|
add
|
Modify the molecule Cc1ccc(Cn2c(=O)c3c4c(sc3n(CC(=O)[O-])c2=O)CCCC4)cc1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(Cn2c(=O)c3c4c(sc3n(CC(=O)[O-])c2=O)CCCC4)cc1
|
Cc1ccc(Cn2c(=O)c3c4c(sc3n(CC(=O)[O-])c2=O)C(c2ccccc2)CCC4)cc1
|
benzene
| null |
93d9f435-806c-49ac-8571-3d2393b20213
|
add
|
Modify the molecule Cc1nc(Nc2cccc(Cl)c2)cc(N(C)c2ccccc2)n1 by adding a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nc(Nc2cccc(Cl)c2)cc(N(C)c2ccccc2)n1
|
Cc1nc(Nc2cccc(Cl)c2N)cc(N(C)c2ccccc2)n1
|
amine
| null |
f2f80fb2-51fe-4385-a7e2-9e39006cb6b5
|
add
|
Please add a hydroxyl to the molecule CCC[NH+](Cc1ccnc(NN)c1)C1CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC[NH+](Cc1ccnc(NN)c1)C1CC1.
|
CCC[NH+](Cc1cc(O)nc(NN)c1)C1CC1
|
hydroxyl
| null |
4daa371d-fb54-43d0-b2a8-0ab8b3a04fac
|
add
|
Modify the molecule CCCNC(=O)NC(C)(C)C(=O)NCC1Cc2ccccc2O1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCNC(=O)NC(C)(C)C(=O)NCC1Cc2ccccc2O1
|
CCCNC(=O)NC(C)(C)C(=O)NCC1(c2ccccc2)Cc2ccccc2O1
|
benzene
| null |
8c29356c-5974-4f2e-a52f-91e58cff6258
|
add
|
Modify the molecule CCOc1ccc(C2=C(O)C(=O)N(c3ccccc3Cl)C2c2cccc(F)c2)cc1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1ccc(C2=C(O)C(=O)N(c3ccccc3Cl)C2c2cccc(F)c2)cc1
|
CCOc1ccc(C2=C(O)C(=O)N(c3ccccc3Cl)C2c2ccc(O)c(F)c2)cc1
|
hydroxyl
| null |
960b5f33-5a9a-4336-aff2-89bb49ce4243
|
add
|
Modify the molecule COc1cccc(CC(=O)c2ccc(F)c(F)c2Br)c1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cccc(CC(=O)c2ccc(F)c(F)c2Br)c1
|
COc1cccc(CC(=O)c2ccc(F)c(F)c2Br)c1O
|
hydroxyl
| null |
18e29158-8c91-480f-a66a-c3b26945b795
|
add
|
Modify the molecule COC(=O)c1ccc(N)c(OCOCC(F)(F)F)c1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)c1ccc(N)c(OCOCC(F)(F)F)c1
|
Nc1ccc(C(=O)OCc2ccccc2)cc1OCOCC(F)(F)F
|
benzene
| null |
5dc6267d-5c4c-4527-ada9-e33f1f0ba399
|
add
|
Please add a hydroxyl to the molecule CCn1nc(C)cc1C[NH+]1CCC(CCBr)C1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCn1nc(C)cc1C[NH+]1CCC(CCBr)C1.
|
Cc1cc(C[NH+]2CCC(CCBr)C2)n(CCO)n1
|
hydroxyl
| null |
b659d0ac-1c0a-42c8-8085-d96da09a7ef6
|
add
|
Modify the molecule C=C(C)C(=O)OCCCC1([Si](C)(C)C)CCC[Si]([Si](C)(C)C)([Si](C)(C)C)O1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=C(C)C(=O)OCCCC1([Si](C)(C)C)CCC[Si]([Si](C)(C)C)([Si](C)(C)C)O1
|
C=C(C)C(=O)OCCCC1([Si](C)(C)C)CC(O)C[Si]([Si](C)(C)C)([Si](C)(C)C)O1
|
hydroxyl
| null |
187d7a53-99c8-4af3-a9cf-f95be38ab7c1
|
add
|
Please add a hydroxyl to the molecule CC(C)S(=O)(=O)Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)S(=O)(=O)Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2.
|
CC(C)S(=O)(=O)Nc1ccc2c(c1O)CN(C(=O)c1cccs1)CC2
|
hydroxyl
| null |
69a98c31-1f17-4577-ba10-fed1dd206939
|
add
|
Modify the molecule OCCC(CO)[NH2+]C1CSC1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
OCCC(CO)[NH2+]C1CSC1
|
OCCC([NH2+]C1CSC1)C(O)c1ccccc1
|
benzene
| null |
f8fbe9d7-51c2-454e-b0cc-bb75b01ebc87
|
add
|
Modify the molecule CCC(CO[Si](C)(C)C(C)(C)C)NS(=O)(=O)c1nc2ccccc2s1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(CO[Si](C)(C)C(C)(C)C)NS(=O)(=O)c1nc2ccccc2s1
|
CCC(CO[Si](C)(C)C(C)(C)Cc1ccccc1)NS(=O)(=O)c1nc2ccccc2s1
|
benzene
| null |
8df682ce-23a5-40a1-9844-71b1f66846c4
|
add
|
Modify the molecule OC(CN(c1ccccc1)C(Oc1ccccc1)c1cccc(OC(F)(F)F)c1)c1ccc(C(F)(F)F)cc1 by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
OC(CN(c1ccccc1)C(Oc1ccccc1)c1cccc(OC(F)(F)F)c1)c1ccc(C(F)(F)F)cc1
|
O=C(O)c1cccc(N(CC(O)c2ccc(C(F)(F)F)cc2)C(Oc2ccccc2)c2cccc(OC(F)(F)F)c2)c1
|
carboxyl
| null |
d323765b-0d3b-494b-94f8-3115e8a68ce6
|
add
|
Modify the molecule CC1CCC(CNC(=O)c2c(O)cccc2O)C[NH2+]1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CCC(CNC(=O)c2c(O)cccc2O)C[NH2+]1
|
CC1CCC(CNC(=O)c2c(O)ccc(O)c2O)C[NH2+]1
|
hydroxyl
| null |
270c9978-ed82-4c56-a0f7-c4efb426c53e
|
add
|
Please add a aldehyde to the molecule CCNC(NCCC(=O)Nc1ccc(Br)cc1C)=[NH+]CC1CCCS1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCNC(NCCC(=O)Nc1ccc(Br)cc1C)=[NH+]CC1CCCS1.
|
CCNC(NCCC(=O)Nc1ccc(Br)cc1C)=[NH+]CC1CCC(CC=O)S1
|
aldehyde
| null |
a6dc0358-c09d-4bc8-86b1-3505b7db5b72
|
add
|
Modify the molecule CC(C)C(CCNC(=O)C1CNC(=O)C[NH2+]1)CCC(=O)[O-] by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)C(CCNC(=O)C1CNC(=O)C[NH2+]1)CCC(=O)[O-]
|
CC(C)C(CCNC(=O)C1CNC(=O)C(O)[NH2+]1)CCC(=O)[O-]
|
hydroxyl
| null |
6fdeb9b9-5bda-4b3d-83ae-743f0e9f48de
|
add
|
Please add a hydroxyl to the molecule CCOc1ccc2nc(SCCCCS)[nH]c2c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1ccc2nc(SCCCCS)[nH]c2c1.
|
CCOc1cc(O)c2nc(SCCCCS)[nH]c2c1
|
hydroxyl
| null |
f5bcd190-5335-47cf-800e-db694c39ce45
|
add
|
Modify the molecule CC(NC(=O)N1CCC[NH2+]CC1)C(C)(F)F by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(NC(=O)N1CCC[NH2+]CC1)C(C)(F)F
|
CC(NC(=O)N1CCC[NH2+]CC1)C(F)(F)CO
|
hydroxyl
| null |
395d96d1-1269-4891-a5c1-1ebacd531149
|
add
|
Please add a amine to the molecule CCOC(=O)CCC(=O)CCCc1ccc2c(c1)CCO2.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)CCC(=O)CCCc1ccc2c(c1)CCO2.
|
CCOC(=O)CCC(=O)CCCc1ccc2c(c1)C(N)CO2
|
amine
| null |
65e8337d-4e0c-402d-acd4-4cfdf98cb6b6
|
add
|
Modify the molecule CCCCCCCCC(C#N)(CCC[NH+]1CCC(C(O)c2ccc(F)cc2)CC1)c1ccc(OC)c(OC)c1 by adding a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCCCCC(C#N)(CCC[NH+]1CCC(C(O)c2ccc(F)cc2)CC1)c1ccc(OC)c(OC)c1
|
CCCCCCCCC(C#N)(CCC[NH+]1CCC(C(O)c2ccc(F)cc2)C(S)C1)c1ccc(OC)c(OC)c1
|
thiol
| null |
01ec1ad1-e1f0-48d1-914e-a7f5aa60e57a
|
add
|
Modify the molecule CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-n3ccc(C)n3)c(Oc3cccc(C)c3)c2)cc1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-n3ccc(C)n3)c(Oc3cccc(C)c3)c2)cc1
|
CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-n3ccc(C)n3)c(Oc3cccc(C)c3)c2O)cc1
|
hydroxyl
| null |
dad1107e-aa5d-4b7d-93c4-525a165707fe
|
add
|
Please add a carboxyl to the molecule C=C(CC(=O)OCC)C(=O)Cl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=C(CC(=O)OCC)C(=O)Cl.
|
C=C(C(=O)Cl)C(C(=O)O)C(=O)OCC
|
carboxyl
| null |
b80b4bac-2a8a-4cce-a3b2-fdc8d7347ffb
|
add
|
Please add a benzene ring to the molecule CC(=O)NCCc1ccc(C(=O)COc2ccc(C)cc2[N+](=O)[O-])cc1F.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)NCCc1ccc(C(=O)COc2ccc(C)cc2[N+](=O)[O-])cc1F.
|
CC(=O)NCCc1ccc(C(=O)COc2ccc(Cc3ccccc3)cc2[N+](=O)[O-])cc1F
|
benzene
| null |
791b04d8-dc01-47ce-b01b-04e349124883
|
add
|
Please add a benzene ring to the molecule CC(C)S(=O)(=O)N1CCC(NC(=O)N2CCCc3ccccc3CC2)CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)S(=O)(=O)N1CCC(NC(=O)N2CCCc3ccccc3CC2)CC1.
|
CC(C)S(=O)(=O)N1CCC(NC(=O)N2CCCc3ccccc3CC2)C(c2ccccc2)C1
|
benzene
| null |
aef7a5c1-fc02-4b74-bffe-4a607e08da55
|
add
|
Modify the molecule COCC1CCCC[NH+]1C1CC([NH3+])C1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCC1CCCC[NH+]1C1CC([NH3+])C1
|
COCC1CC(c2ccccc2)CC[NH+]1C1CC([NH3+])C1
|
benzene
| null |
76b51ec8-72ff-49ef-bf40-d9770cb9952a
|
add
|
Please add a hydroxyl to the molecule CCN(Cc1ccccc1)C(=NCCOC)N[NH3+].
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCN(Cc1ccccc1)C(=NCCOC)N[NH3+].
|
CCN(C(=NCCOC)N[NH3+])C(O)c1ccccc1
|
hydroxyl
| null |
43c5ffe8-80a9-4f6b-9130-b7475e19903f
|
add
|
Please add a hydroxyl to the molecule CC(C)(C)[NH+]1CC(C(=O)N2CCCC(C3=CCC(Cl)CC3)N(C(=O)N3CCOCC3)CC2)C(C2=C(F)CC(F)C=C2)C1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)[NH+]1CC(C(=O)N2CCCC(C3=CCC(Cl)CC3)N(C(=O)N3CCOCC3)CC2)C(C2=C(F)CC(F)C=C2)C1.
|
CC(C)(C)[NH+]1CC(C(=O)N2CCN(C(=O)N3CCOCC3)C(C3=CCC(Cl)CC3)CCC2O)C(C2=C(F)CC(F)C=C2)C1
|
hydroxyl
| null |
be7ed402-e805-4d39-ba4d-056433675bea
|
add
|
Modify the molecule CC([NH3+])CCC(=O)Nc1cccc(OCCF)c1 by adding a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC([NH3+])CCC(=O)Nc1cccc(OCCF)c1
|
CC([NH3+])CC(CC=O)C(=O)Nc1cccc(OCCF)c1
|
aldehyde
| null |
d2f15a62-956b-42d3-bc4b-29d7a67528c0
|
add
|
Modify the molecule NC(=O)C1CC[NH+](Cc2cccc(C[NH3+])c2F)CC1 by adding a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NC(=O)C1CC[NH+](Cc2cccc(C[NH3+])c2F)CC1
|
N#CC1CC(C(N)=O)CC[NH+]1Cc1cccc(C[NH3+])c1F
|
nitrile
| null |
53bd17d1-80a8-4538-b1c3-dfbee50b2aa3
|
add
|
Modify the molecule CC(C)c1ccc(C2Oc3ccccc3CC2N[O-])cc1 by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)c1ccc(C2Oc3ccccc3CC2N[O-])cc1
|
CC(C)c1ccc(C2Oc3ccccc3CC2N[O-])c(C(=O)O)c1
|
carboxyl
| null |
df118696-2639-4ae3-a7b6-4e60221e7d20
|
add
|
Please add a hydroxyl to the molecule CCC(CC)C1C[NH+]=C(NCc2ccc(C)cc2)S1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(CC)C1C[NH+]=C(NCc2ccc(C)cc2)S1.
|
CCC(C(C)O)C1C[NH+]=C(NCc2ccc(C)cc2)S1
|
hydroxyl
| null |
e233596e-2991-4395-b70f-7673417a0aa9
|
add
|
Modify the molecule CC(CC(=O)Nc1ccc(OC(C)(C)C)cc1)C1CCC[NH2+]C1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(CC(=O)Nc1ccc(OC(C)(C)C)cc1)C1CCC[NH2+]C1
|
CC(CC(=O)Nc1ccc(OC(C)(C)C)cc1)C1CCC[NH2+]C1O
|
hydroxyl
| null |
7239348c-83b3-4ca9-923f-c26b6d2fb8d4
|
add
|
Please add a aldehyde to the molecule C=C(CCl)C(C(=O)OCN1C(=O)CCC1=O)N1C(=O)C(NC(=O)C2CC2)C1Cl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=C(CCl)C(C(=O)OCN1C(=O)CCC1=O)N1C(=O)C(NC(=O)C2CC2)C1Cl.
|
C=C(CCl)C(C(=O)OCN1C(=O)CCC1=O)N1C(=O)C(NC(=O)C2(CC=O)CC2)C1Cl
|
aldehyde
| null |
9fcbe497-51b7-4eef-87b6-3b3c6aad1058
|
add
|
Modify the molecule COc1ccc(OC)c(C(O)CNC(=O)C2CC2)c1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(OC)c(C(O)CNC(=O)C2CC2)c1
|
COc1cc(O)c(OC)c(C(O)CNC(=O)C2CC2)c1
|
hydroxyl
| null |
fdcac435-65b6-4c27-bbe5-6d682679757c
|
add
|
Please add a amine to the molecule N#CC(C(=O)c1ccccc1)c1nc(-c2ccccc2Cl)cs1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#CC(C(=O)c1ccccc1)c1nc(-c2ccccc2Cl)cs1.
|
N#CC(C(=O)c1ccccc1N)c1nc(-c2ccccc2Cl)cs1
|
amine
| null |
6e44514c-6bca-4a08-80fc-66aed27e1d18
|
add
|
Modify the molecule COC(=O)CCN1C(=O)C(C(C)C)Oc2cc([N+](=O)[O-])ccc21 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)CCN1C(=O)C(C(C)C)Oc2cc([N+](=O)[O-])ccc21
|
COC(=O)CCN1C(=O)C(C(C)(C)c2ccccc2)Oc2cc([N+](=O)[O-])ccc21
|
benzene
| null |
51157782-a733-4a14-a41a-c592501892f4
|
add
|
Modify the molecule CCC(C)(CC(C)CO)C[NH+](C)C by adding a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(C)(CC(C)CO)C[NH+](C)C
|
CCC(C)(C[NH+](C)C)CC(C)(N)CO
|
amine
| null |
14e7488e-8fb2-449d-9a19-df129d182167
|
add
|
Modify the molecule CCN(CC(=O)Nc1cccc(-c2nc(=O)cc(C)[nH]2)c1)S(=O)(=O)c1ccc(OC)cc1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCN(CC(=O)Nc1cccc(-c2nc(=O)cc(C)[nH]2)c1)S(=O)(=O)c1ccc(OC)cc1
|
CCN(CC(=O)Nc1cccc(-c2nc(=O)cc(C)[nH]2)c1)S(=O)(=O)c1ccc(OCO)cc1
|
hydroxyl
| null |
4b2fad6f-9aa8-4ce7-ae10-835392ffbe86
|
add
|
Modify the molecule C=C(C)C(=O)OCCCCCCC(CCC)[NH+](CC)CC by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=C(C)C(=O)OCCCCCCC(CCC)[NH+](CC)CC
|
C=C(C)C(=O)OC(O)CCCCCC(CCC)[NH+](CC)CC
|
hydroxyl
| null |
c37162f0-8f5d-40df-aea5-1c89f2dadf1a
|
add
|
Modify the molecule CCC(CC)C(C[NH2+]Cc1cncn1C(C)C)N(C)C by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(CC)C(C[NH2+]Cc1cncn1C(C)C)N(C)C
|
CCC(CC)C(C[NH2+]Cc1cncn1C(C)(C)c1ccccc1)N(C)C
|
benzene
| null |
b0746f78-b745-49a4-8375-1101b455f9b3
|
add
|
Please add a hydroxyl to the molecule COC(=O)c1ccc(COC(C[NH3+])c2ccccc2I)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)c1ccc(COC(C[NH3+])c2ccccc2I)cc1.
|
COC(=O)c1ccc(COC(C[NH3+])c2cccc(O)c2I)cc1
|
hydroxyl
| null |
7abfe9d0-40ce-430d-b0d4-b2b7e853d51c
|
add
|
Modify the molecule Cc1ccc(C(=O)NN2C(=O)C(=Cc3cn(Cc4ccc(F)cc4Cl)c4ccccc34)SC2=S)c(Cl)c1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C(=O)NN2C(=O)C(=Cc3cn(Cc4ccc(F)cc4Cl)c4ccccc34)SC2=S)c(Cl)c1
|
Cc1ccc(C(=O)NN2C(=O)C(=Cc3cn(Cc4ccc(F)c(-c5ccccc5)c4Cl)c4ccccc34)SC2=S)c(Cl)c1
|
benzene
| null |
e75daa22-ec83-4d17-9f47-0b7950c0c2b4
|
add
|
Please add a benzene ring to the molecule CC1(CO)CCCC2(C)C3CC45OC4C(O)C4(CO)OC4C5(O)CC3=CCC12.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1(CO)CCCC2(C)C3CC45OC4C(O)C4(CO)OC4C5(O)CC3=CCC12.
|
CC1(CO)CCCC2(C)C3CC45OC4C(O)C4(CO)OC4C5(O)CC3=CCC12c1ccccc1
|
benzene
| null |
6e850f83-4251-473e-9375-ee8ee2417bf1
|
add
|
Please add a amine to the molecule C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)CC(=C5NC(=C2)C(C)C5CCC(=O)OCc2ccc(OC=COc5ccc(COCCC[Si](OC)(OC)OC)cc5)cc2)C4=N3)C(CC)=C1C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)CC(=C5NC(=C2)C(C)C5CCC(=O)OCc2ccc(OC=COc5ccc(COCCC[Si](OC)(OC)OC)cc5)cc2)C4=N3)C(CC)=C1C.
|
C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)CC(=C5NC(=C2)C(C)C5CCC(=O)OCc2ccc(OC=COc5ccc(C(N)OCCC[Si](OC)(OC)OC)cc5)cc2)C4=N3)C(CC)=C1C
|
amine
| null |
eb0c5e7c-3e9b-4feb-8588-46fbf11f6729
|
add
|
Modify the molecule CC(O)C[NH+](Cc1nnc(-c2cccc(Cl)c2)o1)C1CCCCC1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(O)C[NH+](Cc1nnc(-c2cccc(Cl)c2)o1)C1CCCCC1
|
CC(O)C[NH+](Cc1nnc(-c2cccc(Cl)c2)o1)C1CCCCC1O
|
hydroxyl
| null |
897af4ed-8e3b-44d5-991e-0af86879a52e
|
add
|
Modify the molecule C[NH+](Cc1cccnc1)C1CCCC2CN(C(=O)C3CCOC3)CC21 by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+](Cc1cccnc1)C1CCCC2CN(C(=O)C3CCOC3)CC21
|
C[NH+](Cc1cccnc1)C1CCCC2CN(C(=O)C3CCOC3C(=O)O)CC21
|
carboxyl
| null |
23505240-25dc-47e1-93bc-970bb02b2592
|
add
|
Please add a benzene ring to the molecule O=C1N(c2ccc(CO)cc2)CCN1c1ccc(-c2ccccc2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C1N(c2ccc(CO)cc2)CCN1c1ccc(-c2ccccc2)cc1.
|
O=C1N(c2ccc(-c3ccccc3)cc2)CCN1c1ccc(CO)c(-c2ccccc2)c1
|
benzene
| null |
051da98b-ff2c-4901-8bb8-9378ab9921ce
|
add
|
Please add a amine to the molecule CC(C)n1cc(Br)cc1C(=O)N1CCC2[NH2+]CCC2C1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)n1cc(Br)cc1C(=O)N1CCC2[NH2+]CCC2C1.
|
CC(C)n1cc(Br)cc1C(=O)N1CCC2[NH2+]C(N)CC2C1
|
amine
| null |
b1d5a76d-ea82-4a36-8126-81d85134136b
|
add
|
Modify the molecule O=C(CS(=O)(=O)C1CN(S(=O)(=O)c2cc(F)ccc2F)C1)NC1CC1 by adding a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(CS(=O)(=O)C1CN(S(=O)(=O)c2cc(F)ccc2F)C1)NC1CC1
|
NC1CC1NC(=O)CS(=O)(=O)C1CN(S(=O)(=O)c2cc(F)ccc2F)C1
|
amine
| null |
07de09a2-b9ea-4715-bb5a-3b7d7c78eff6
|
add
|
Please add a benzene ring to the molecule O=C([O-])n1nc(Br)c2ncccc21.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C([O-])n1nc(Br)c2ncccc21.
|
O=C([O-])n1nc(Br)c2nc(-c3ccccc3)ccc21
|
benzene
| null |
ce398d98-0c42-449a-8731-754a802eb166
|
add
|
Modify the molecule Cc1ccc2c(c1)C(NC(=O)c1nccnc1C(N)=O)C(C)C2 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc2c(c1)C(NC(=O)c1nccnc1C(N)=O)C(C)C2
|
Cc1ccc2c(c1)C(NC(=O)c1nccnc1C(N)=O)C(C)C2O
|
hydroxyl
| null |
5a6968b2-dce3-44bc-a06a-ed3b5729b451
|
add
|
Please add a hydroxyl to the molecule CN(C)S(=O)(=O)n1cnc(C=CC[NH2+]C(c2ccccc2)c2ccccc2)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN(C)S(=O)(=O)n1cnc(C=CC[NH2+]C(c2ccccc2)c2ccccc2)c1.
|
CN(C)S(=O)(=O)n1cnc(C=CC[NH2+]C(c2ccccc2)c2cccc(O)c2)c1
|
hydroxyl
| null |
03cab0ec-67da-43a5-bc75-0075c6ae5405
|
add
|
Please add a hydroxyl to the molecule Cc1cc(C(=O)OCC(=O)NCCN2C(=O)CSC2=S)c(C)s1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(C(=O)OCC(=O)NCCN2C(=O)CSC2=S)c(C)s1.
|
Cc1cc(C(=O)OCC(=O)NC(O)CN2C(=O)CSC2=S)c(C)s1
|
hydroxyl
| null |
fdf003f0-9cd8-4ac4-803c-a2cfcff1a1b6
|
add
|
Please add a benzene ring to the molecule CCN(CC(C)C)S(=O)(=O)c1c(Cl)nc2sccn12.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCN(CC(C)C)S(=O)(=O)c1c(Cl)nc2sccn12.
|
CCN(CC(C)C)S(=O)(=O)c1c(Cl)nc2sc(-c3ccccc3)cn12
|
benzene
| null |
534bf69e-7f7d-49f7-8bcd-fd8c3b98ba58
|
add
|
Modify the molecule CCC(C)(C)C1CCc2c(sc(NC(=O)c3ccncc3)c2C#N)C1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(C)(C)C1CCc2c(sc(NC(=O)c3ccncc3)c2C#N)C1
|
CCC(C)(C)C1CCc2c(sc(NC(=O)c3ccnc(O)c3)c2C#N)C1
|
hydroxyl
| null |
c3448c65-e189-408c-a7d3-8f7467ee4fc8
|
add
|
Modify the molecule O=C([O-])c1ccccc1N(Br)c1ccc(-c2ccccc2)c(Cl)c1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C([O-])c1ccccc1N(Br)c1ccc(-c2ccccc2)c(Cl)c1
|
O=C([O-])c1ccccc1N(Br)c1cc(O)c(-c2ccccc2)c(Cl)c1
|
hydroxyl
| null |
6ae21ccc-afca-4157-a6d4-f4509b644dd0
|
add
|
Please add a hydroxyl to the molecule [S-]c1ccccc1OB(Oc1ccccc1[S-])Oc1ccccc1[S-].
Please wrap the final SMILES in <smiles>...</smiles>.
|
[S-]c1ccccc1OB(Oc1ccccc1[S-])Oc1ccccc1[S-].
|
Oc1cccc(OB(Oc2ccccc2[S-])Oc2ccccc2[S-])c1[S-]
|
hydroxyl
| null |
a9d9f1e7-7e39-4a74-9380-dd7aa8f97325
|
add
|
Please add a thiol to the molecule C[NH2+]CC(=O)c1nnoc1C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH2+]CC(=O)c1nnoc1C.
|
Cc1onnc1C(=O)C[NH2+]CS
|
thiol
| null |
fb961e42-5811-4690-b8bb-b890120310ad
|
add
|
Please add a hydroxyl to the molecule CCCCc1nnc(OC2CC[NH+](C)CC2)cc1-c1ccc(Oc2ccc(C)nn2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCc1nnc(OC2CC[NH+](C)CC2)cc1-c1ccc(Oc2ccc(C)nn2)cc1.
|
CCCCc1nnc(OC2CC[NH+](CO)CC2)cc1-c1ccc(Oc2ccc(C)nn2)cc1
|
hydroxyl
| null |
e92f7750-2067-4a42-a50f-98c4c2716407
|
add
|
Please add a nitrile to the molecule C[NH+]1CCN(C(=O)N2CCC3C=NOC32)CC1C#Cc1cccc(Cl)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+]1CCN(C(=O)N2CCC3C=NOC32)CC1C#Cc1cccc(Cl)c1.
|
C[NH+]1CCN(C(=O)N2CCC3C=NOC32)CC1(C#N)C#Cc1cccc(Cl)c1
|
nitrile
| null |
edc0f2e5-1336-48b7-996e-f6975ef72331
|
add
|
Please add a aldehyde to the molecule CS(=O)(=O)CCOc1cncc([B-](F)(F)F)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CS(=O)(=O)CCOc1cncc([B-](F)(F)F)c1.
|
CS(=O)(=O)CCOc1cnc(CC=O)c([B-](F)(F)F)c1
|
aldehyde
| null |
22c65b24-23b0-4311-b773-e47ae250568f
|
add
|
Modify the molecule NC(=O)CCC([NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)NC(Cc1cnc[nH]1)C(=O)[O-] by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NC(=O)CCC([NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)NC(Cc1cnc[nH]1)C(=O)[O-]
|
NC(=O)CCC([NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)NC(C(=O)[O-])C(C(=O)O)c1cnc[nH]1
|
carboxyl
| null |
a5538f96-c628-48ec-828c-4416d4b2f145
|
add
|
Please add a hydroxyl to the molecule C[Si](C)(C)CCOCn1cc(F)c(=O)n(CCC[NH+]2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[Si](C)(C)CCOCn1cc(F)c(=O)n(CCC[NH+]2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O.
|
C[Si](C)(C)CCOCn1c(O)c(F)c(=O)n(CCC[NH+]2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O
|
hydroxyl
| null |
3c55176d-6d1b-45ea-b38d-2d7dfc8cd501
|
add
|
Modify the molecule C[SiH](C)c1cc(C(C)(C)C)ccn1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[SiH](C)c1cc(C(C)(C)C)ccn1
|
C[Si](O)(C)c1cc(C(C)(C)C)ccn1
|
hydroxyl
| null |
cdd25e45-c2dd-4a23-8be5-b8e866b4bdfb
|
add
|
Please add a hydroxyl to the molecule CCC(=O)N1CCCCC1C(=O)Nc1cccc(CSC2CCOCC2)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(=O)N1CCCCC1C(=O)Nc1cccc(CSC2CCOCC2)c1.
|
CCC(=O)N1CCCCC1C(=O)Nc1cccc(CSC2CCOCC2O)c1
|
hydroxyl
| null |
f135c071-003e-4b38-8659-b2400557f5ed
|
add
|
Modify the molecule CC(C)C([NH3+])C(=O)NCC(=O)N1CCc2ccccc2C1c1ccccc1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)C([NH3+])C(=O)NCC(=O)N1CCc2ccccc2C1c1ccccc1
|
CC(C)C([NH3+])C(=O)NCC(=O)N1CCc2ccccc2C1c1ccc(O)cc1
|
hydroxyl
| null |
0620f976-3f2a-45c3-a669-fdcc938a848b
|
add
|
Please add a carboxyl to the molecule CC1CC[NH+](CCNS(=O)(=O)c2cc3c4c(c2)CC(=O)N4CCC3)CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CC[NH+](CCNS(=O)(=O)c2cc3c4c(c2)CC(=O)N4CCC3)CC1.
|
CC1CC[NH+](CCNS(=O)(=O)c2cc3c4c(c2)CC(=O)N4CCC3)C(C(=O)O)C1
|
carboxyl
| null |
48bddc96-cdec-44fc-b115-36d813290753
|
add
|
Modify the molecule COc1ccc(OC)c(NC(=O)CSc2cn(Cc3ccc(F)cc3)c3ccccc23)c1 by adding a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(OC)c(NC(=O)CSc2cn(Cc3ccc(F)cc3)c3ccccc23)c1
|
COc1ccc(OC)c(NC(=O)C(CC=O)Sc2cn(Cc3ccc(F)cc3)c3ccccc23)c1
|
aldehyde
| null |
ea792c27-db1b-49b2-9e83-94f8c9bc092d
|
add
|
Please add a nitrile to the molecule CCc1ccc(C(C)NC(=O)CC2(O)CCCC2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1ccc(C(C)NC(=O)CC2(O)CCCC2)cc1.
|
CC(C#N)c1ccc(C(C)NC(=O)CC2(O)CCCC2)cc1
|
nitrile
| null |
e12d1fea-cb20-4733-986e-48e43e869ca5
|
add
|
Modify the molecule CCC(O)(OC)C(O)CCO by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(O)(OC)C(O)CCO
|
CCC(O)(OC)C(O)(CCO)c1ccccc1
|
benzene
| null |
1ecc9fe9-6fd3-4a83-a7e3-6684164cc614
|
add
|
Please add a benzene ring to the molecule CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3ccc(-c4ccc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)cc4)cc3-c3cccc4ccccc34)cc21.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3ccc(-c4ccc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)cc4)cc3-c3cccc4ccccc34)cc21.
|
CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3ccc(-c4ccc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)cc4)cc3-c3cccc4c(-c5ccccc5)cccc34)cc21
|
benzene
| null |
53df699b-6365-484b-873d-63b6c3aac604
|
add
|
Modify the molecule O=C(Cc1cccc(Br)c1)NCC1(CCCl)CC1 by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Cc1cccc(Br)c1)NCC1(CCCl)CC1
|
O=C(Cc1cc(Br)ccc1C(=O)O)NCC1(CCCl)CC1
|
carboxyl
| null |
600e09e6-ca83-4f9b-85cd-2282368d1b1b
|
add
|
Please add a benzene ring to the molecule COc1ccc(C(=O)Oc2ccc(C(c3ccc(OC(=O)c4ccc(OC)cc4)cc3)C(c3ccc(OC(=O)c4ccc(OC)cc4)cc3)c3ccc(OC(=O)c4ccc(OC)cc4)cc3)cc2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(C(=O)Oc2ccc(C(c3ccc(OC(=O)c4ccc(OC)cc4)cc3)C(c3ccc(OC(=O)c4ccc(OC)cc4)cc3)c3ccc(OC(=O)c4ccc(OC)cc4)cc3)cc2)cc1.
|
COc1ccc(C(=O)Oc2ccc(C(c3ccc(OC(=O)c4ccc(OC)cc4)cc3)C(c3ccc(OC(=O)c4ccc(OC)cc4)cc3)c3ccc(OC(=O)c4ccc(OC)c(-c5ccccc5)c4)cc3)cc2)cc1
|
benzene
| null |
ce6e8699-dabf-401d-8382-4159beaec395
|
add
|
Modify the molecule COC(=O)CCSc1nnc(-c2cc(C)nn2C)s1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)CCSc1nnc(-c2cc(C)nn2C)s1
|
COC(=O)CCSc1nnc(-c2cc(Cc3ccccc3)nn2C)s1
|
benzene
| null |
518c1e96-3ceb-433e-90c0-2df5a1ecbde9
|
add
|
Please add a aldehyde to the molecule O=C(Nc1ccccc1C(=O)N1CCOCC1)c1cc(-c2ccco2)n(-c2cccc(Cl)c2)n1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Nc1ccccc1C(=O)N1CCOCC1)c1cc(-c2ccco2)n(-c2cccc(Cl)c2)n1.
|
O=CCc1ccc(C(=O)N2CCOCC2)c(NC(=O)c2cc(-c3ccco3)n(-c3cccc(Cl)c3)n2)c1
|
aldehyde
| null |
9da857f4-467c-4f06-aab1-da31e34dfd1d
|
add
|
Please add a amine to the molecule Fc1ccc2nc(CCCl)n(-c3c(F)cccc3Cl)c2c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Fc1ccc2nc(CCCl)n(-c3c(F)cccc3Cl)c2c1.
|
Nc1c(F)ccc2nc(CCCl)n(-c3c(F)cccc3Cl)c12
|
amine
| null |
8caa4e4d-6675-4492-93c5-94277cef988d
|
add
|
Please add a benzene ring to the molecule COc1cccc(NC(=O)CC2[NH+]=C([NH+]=C(N)Nc3cccc(C)c3)NC2=O)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cccc(NC(=O)CC2[NH+]=C([NH+]=C(N)Nc3cccc(C)c3)NC2=O)c1.
|
COc1cccc(NC(=O)CC2[NH+]=C([NH+]=C(N)Nc3cccc(C)c3-c3ccccc3)NC2=O)c1
|
benzene
| null |
ba1e08e3-e913-476c-b501-20ae36037bf9
|
add
|
Please add a hydroxyl to the molecule CCCCCCCCC=CCCCCCCCC(=O)OC(=O)OCc1ccccc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCCCCC=CCCCCCCCC(=O)OC(=O)OCc1ccccc1.
|
CCC(O)CCCCCC=CCCCCCCCC(=O)OC(=O)OCc1ccccc1
|
hydroxyl
| null |
3bdef453-9138-4dd7-b603-16e1f830e0a5
|
add
|
Please add a benzene ring to the molecule COc1ccc(C(N)=O)cc1NC(=O)C(C)NC(=O)C1CC[NH+](C(C)C(=O)Nc2ccc(C(=O)Nc3cccc(F)c3)cc2C)CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(C(N)=O)cc1NC(=O)C(C)NC(=O)C1CC[NH+](C(C)C(=O)Nc2ccc(C(=O)Nc3cccc(F)c3)cc2C)CC1.
|
COc1ccc(C(N)=O)cc1NC(=O)C(C)NC(=O)C1CC[NH+](C(C)C(=O)Nc2ccc(C(=O)Nc3cccc(F)c3)cc2C)C(c2ccccc2)C1
|
benzene
| null |
0bb2df66-4ef3-468b-9a10-d31706d3445a
|
add
|
Modify the molecule CC(C)C(NC(=O)CSc1ccc2c(c1)OCCO2)C(=O)OC(C)(C)C by adding a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)C(NC(=O)CSc1ccc2c(c1)OCCO2)C(=O)OC(C)(C)C
|
CC(C)C(NC(=O)CSc1ccc2c(c1)OCCO2)C(=O)OC(C)(C)CN
|
amine
| null |
ddaa5668-9d10-493e-b65a-b1f04a149dfa
|
add
|
Please add a benzene ring to the molecule O=c1c2c(nc3c(Cl)cc(Cl)cn13)C(=Cc1ccc(Cl)cc1)CC2.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=c1c2c(nc3c(Cl)cc(Cl)cn13)C(=Cc1ccc(Cl)cc1)CC2.
|
O=c1c2c(nc3c(Cl)cc(Cl)c(-c4ccccc4)n13)C(=Cc1ccc(Cl)cc1)CC2
|
benzene
| null |
cc0f1532-bb9a-4f09-b480-1d44593b1cc0
|
add
|
Please add a hydroxyl to the molecule COCCN(CCOC)C(=O)N1CCCC(NC(=O)COc2ccc(C)cc2)C1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCCN(CCOC)C(=O)N1CCCC(NC(=O)COc2ccc(C)cc2)C1.
|
COCCN(CCOCO)C(=O)N1CCCC(NC(=O)COc2ccc(C)cc2)C1
|
hydroxyl
| null |
75da67d9-7eac-419b-a2a2-971317de021b
|
add
|
Modify the molecule O=C(Cc1nc2ccccc2oc1=O)c1ccc(Cl)cc1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Cc1nc2ccccc2oc1=O)c1ccc(Cl)cc1
|
O=C(c1ccc(Cl)cc1)C(c1ccccc1)c1nc2ccccc2oc1=O
|
benzene
| null |
0a7327dc-2799-4250-b8ee-7f1399081b5a
|
add
|
Modify the molecule CC(C)C=CC(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)C=CC(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]
|
CC(C)C(=CC(=O)NC(Cc1ccc(O)cc1)C(=O)[O-])c1ccccc1
|
benzene
| null |
346e34e1-1caa-46c4-b027-f8ae51d1c502
|
add
|
Modify the molecule CS(=O)(=O)CCNC(c1ccccc1)c1ccc(F)cc1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CS(=O)(=O)CCNC(c1ccccc1)c1ccc(F)cc1
|
CS(=O)(=O)C(CNC(c1ccccc1)c1ccc(F)cc1)c1ccccc1
|
benzene
| null |
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 |
3f2ff26e-412a-4be5-b9cb-98bd7d40652f
|
add
|
Modify the molecule O=C(NN=Cc1cccc([N+](=O)[O-])c1)c1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NN=Cc1cccc([N+](=O)[O-])c1)c1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1
|
O=C(NN=Cc1cccc([N+](=O)[O-])c1)c1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1-c1ccccc1
|
benzene
| null |
30493cd5-f3f5-41b9-bb30-92a55f9674a8
|
add
|
Modify the molecule CC(Br)Cc1ncncc1I by adding a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(Br)Cc1ncncc1I
|
CC(Br)C(CC=O)c1ncncc1I
|
aldehyde
| null |
033879d5-1f8a-42fa-b12a-996015454f70
|
delete
|
Please remove a nitrile from the molecule C=CCOC12Oc3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC(C)(C)C)CC1N(C)C(=O)c1ccc(C#N)cc1)C32.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CCOC12Oc3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC(C)(C)C)CC1N(C)C(=O)c1ccc(C#N)cc1)C32.
|
C=CCOC12Oc3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC(C)(C)C)CC1N(C)C(=O)c1ccccc1)C32
| null |
nitrile
|
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
|
2d407d50-a5cb-42eb-9652-315805d8b778
|
delete
|
Modify the molecule O=C(NCC(=O)N1CCCC1)Nc1ccc(N2CCSCC2)c(Cl)c1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NCC(=O)N1CCCC1)Nc1ccc(N2CCSCC2)c(Cl)c1
|
O=C(CNC(=O)N(Cl)N1CCSCC1)N1CCCC1
| null |
benzene
|
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