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 |
|---|---|---|---|---|---|---|
62611ba0-ba0e-4c88-a4ef-3d10cc7e9bbd
|
delete
|
Please remove a benzene ring from the molecule Cc1ccc2oc3ccc(N(C)c4cccc(Cl)c4)cc3c2c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc2oc3ccc(N(C)c4cccc(Cl)c4)cc3c2c1.
|
Cc1ccc2oc3ccc(N(C)Cl)cc3c2c1
| null |
benzene
|
ef39e1c0-d166-47ff-88e4-4fb2e2f19347
|
add
|
Please add a benzene ring to the molecule c1csc(-c2nc3ccccc3nc2N2CC[NH2+]CC2)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
c1csc(-c2nc3ccccc3nc2N2CC[NH2+]CC2)c1.
|
c1ccc(-c2cccc3nc(-c4cccs4)c(N4CC[NH2+]CC4)nc23)cc1
|
benzene
| null |
bf03f90f-8e1a-435b-b0f3-a766dabab23c
|
delete
|
Modify the molecule CCc1oc2nc(-c3ccsc3)nn2c1C(=O)NCc1ccccc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1oc2nc(-c3ccsc3)nn2c1C(=O)NCc1ccccc1
|
CCc1oc2nc(-c3ccsc3)nn2c1C(=O)NC
| null |
benzene
|
1563e4f6-5423-4e05-b0aa-f8fc5dcd262f
|
delete
|
Please remove a amine from the molecule COC(=O)c1cc2cc(NS(=O)(=O)c3c[nH]c(=O)[nH]c3=O)ccc2s1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)c1cc2cc(NS(=O)(=O)c3c[nH]c(=O)[nH]c3=O)ccc2s1.
|
COC(=O)c1cc2cc(S(=O)(=O)c3c[nH]c(=O)[nH]c3=O)ccc2s1
| null |
amine
|
e8f6cc97-926f-49f0-afe3-49677bddeb97
|
add
|
Modify the molecule CCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O
|
CCNC(=O)C(Cc1ccccc1)N(Cc1c(O)cccc1F)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O
|
hydroxyl
| null |
e8ff3414-7a8c-44c6-9323-5171a3fd37d3
|
delete
|
Modify the molecule C#CCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cccc(N)c3)CSC12)c1csc(N)n1 by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C#CCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cccc(N)c3)CSC12)c1csc(N)n1
|
C#CCON=C(C(=O)NC1SCC(C[n+]2cccc(N)c2)=C1C(=O)O)c1csc(N)n1
| null |
amide
|
66f37683-c3b3-4406-84ba-fcdfa1fcad37
|
delete
|
Please remove a amide from the molecule CN(C)C(=O)c1ccc(N)cc1NCCCn1cccn1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN(C)C(=O)c1ccc(N)cc1NCCCn1cccn1.
|
Nc1ccc(NCCCn2cccn2)cc1
| null |
amide
|
173b176f-bba0-41c4-9f31-723c1e711ce9
|
sub
|
Modify the molecule CCn1nnnc1NCc1cc(Cl)c(OC(C)C)c(OC)c1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCn1nnnc1NCc1cc(Cl)c(OC(C)C)c(OC)c1
|
CCn1nnnc1NCc1cc(OC)c(OC(C)C)c(C(=O)O)c1
|
carboxyl
|
halo
|
fa5ac802-d429-44be-bd6b-3b10928310f6
|
delete
|
Modify the molecule N#CC(=CNc1ccc2ncccc2c1)c1nc(-c2cc3cc(Br)ccc3oc2=O)cs1 by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#CC(=CNc1ccc2ncccc2c1)c1nc(-c2cc3cc(Br)ccc3oc2=O)cs1
|
N#CC(=Cc1ccc2ncccc2c1)c1nc(-c2cc3cc(Br)ccc3oc2=O)cs1
| null |
amine
|
e143b5a2-63f8-4fc0-a982-4831f35403c4
|
sub
|
Modify the molecule CCCOc1ccc(Br)cc1CNc1ccc2[nH]c(=O)[nH]c2c1 by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCOc1ccc(Br)cc1CNc1ccc2[nH]c(=O)[nH]c2c1
|
CCCOc1ccc(C#N)cc1CNc1ccc2[nH]c(=O)[nH]c2c1
|
nitrile
|
halo
|
87ee7676-92b3-4df3-b3fe-0d24d28dde10
|
add
|
Please add a hydroxyl to the molecule COC1=CC(OC)=C(C2=C(P(c3ccc(C)cc3)c3ccc(C)cc3)C=C(OC)C(C)C2OC)C(P(c2ccc(C)cc2)c2ccc(C)cc2)C1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC1=CC(OC)=C(C2=C(P(c3ccc(C)cc3)c3ccc(C)cc3)C=C(OC)C(C)C2OC)C(P(c2ccc(C)cc2)c2ccc(C)cc2)C1.
|
COC1=CC(OC)=C(C2=C(P(c3ccc(C)cc3O)c3ccc(C)cc3C=C(OC)C(C)C2OC)C(P(c2ccc(C)cc2)c2ccc(C)cc2)C1
|
hydroxyl
| null |
6cbcf6bb-63da-4688-9b74-9f9a081ba63e
|
delete
|
Please remove a halo from the molecule CCCc1cccc(C(O)c2ccc(Cl)o2)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCc1cccc(C(O)c2ccc(Cl)o2)c1.
|
CCCc1cccc(C(O)c2ccco2)c1
| null |
halo
|
cdea3c50-105f-4fc5-9597-2d16b9adc475
|
sub
|
Please substitute a halo in the molecule NC(=O)CNC(=O)c1ccc(CNC(=O)Cn2ccc3ccc(Cl)cc32)cc1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NC(=O)CNC(=O)c1ccc(CNC(=O)Cn2ccc3ccc(Cl)cc32)cc1
|
NC(=O)CNC(=O)c1ccc(CNC(=O)Cn2ccc3ccc(NO)cc32)cc1
|
nitro
|
halo
|
50db607e-f06c-4866-9251-d8414a91b945
|
sub
|
Please substitute a halo in the molecule Cc1cc2onc(CC(=O)Nc3cccc(Cl)c3)c2cc1C with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc2onc(CC(=O)Nc3cccc(Cl)c3)c2cc1C
|
CC(=O)c1cccc(NC(=O)Cc2noc3cc(C)c(C)cc23)c1
|
aldehyde
|
halo
|
83921888-bc2a-4de3-a8ca-d9d06039dd28
|
sub
|
Modify the molecule CC(C)n1c(=O)ccc2cnc(Nc3ccc(N4CCC(CCCO)CC4)cc3)cc21 by substituting a hydroxyl with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)n1c(=O)ccc2cnc(Nc3ccc(N4CCC(CCCO)CC4)cc3)cc21
|
CC(C)n1c(=O)ccc2cnc(Nc3ccc(N4CCC(CCCC#N)CC4)cc3)cc21
|
nitrile
|
hydroxyl
|
8182da45-4bf2-4540-8a8b-f9d6c629dcc5
|
delete
|
Please remove a benzene ring from the molecule C=CCN(c1ccc(F)cc1C(C)[NH2+]CC)C(C)(C)C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CCN(c1ccc(F)cc1C(C)[NH2+]CC)C(C)(C)C.
|
C=CCN(C(C)(C)C)C(C)(F)[NH2+]CC
| null |
benzene
|
61311f69-98d7-4326-a9b9-41a51a3d8e16
|
sub
|
Please substitute a nitrile in the molecule CCC(CC#N)NCCOCCOC with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(CC#N)NCCOCCOC
|
CCC(CO)NCCOCCOC
|
hydroxyl
|
nitrile
|
6e7acb3f-db8d-4544-87ea-69c67d6ef7b4
|
delete
|
Please remove a amine from the molecule Cc1ccccc1C=CCC1C(=O)N(C)C(N)=[NH+]C1(C)c1cc(-c2cccc(N)c2)cs1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccccc1C=CCC1C(=O)N(C)C(N)=[NH+]C1(C)c1cc(-c2cccc(N)c2)cs1.
|
Cc1ccccc1C=CCC1C(=O)N(C)C(N)=[NH+]C1(C)c1cc(-c2ccccc2)cs1
| null |
amine
|
801b33c9-7789-4ac0-85ff-d7999f8d9847
|
add
|
Please add a hydroxyl to the molecule CC(Nc1cc(C[N+]2(S(=O)(=O)c3ccc(F)cc3)CCCC2C(N)=O)cc(-c2ccc(C(F)(F)F)cc2)n1)c1ccccc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(Nc1cc(C[N+]2(S(=O)(=O)c3ccc(F)cc3)CCCC2C(N)=O)cc(-c2ccc(C(F)(F)F)cc2)n1)c1ccccc1.
|
CC(Nc1cc(C[N+]2(S(=O)(=O)c3ccc(F)cc3O)CCCC2C(N)=O)cc(-c2ccc(C(F)(F)F)cc2)n1)c1ccccc1
|
hydroxyl
| null |
9fba7c31-1d2f-4772-ba3a-9959b8a62096
|
add
|
Please add a carboxyl to the molecule CC(=Cc1ccccc1)C1NC(=O)c2c(sc3c2CC[NH+](Cc2ccccc2)C3)N1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=Cc1ccccc1)C1NC(=O)c2c(sc3c2CC[NH+](Cc2ccccc2)C3)N1.
|
CC(=Cc1ccccc1)C1NC(=O)c2c(sc3c2CC[NH+](C(C(=O)O)c2ccccc2)C3)N1
|
carboxyl
| null |
f3a5c126-ca17-458e-aff3-6bfec42a5d89
|
add
|
Modify the molecule CCOc1ccc(NCCCSCC)cc1CO by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1ccc(NCCCSCC)cc1CO
|
CCOc1cc(O)c(NCCCSCC)cc1CO
|
hydroxyl
| null |
b8114ab0-e273-4fae-aad9-5c68b609b1ed
|
sub
|
Please substitute a halo in the molecule CC(OC(C)(C)C)C(NC(=O)CNS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)NCC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)[O-] with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(OC(C)(C)C)C(NC(=O)CNS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)NCC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)[O-]
|
CC(OC(C)(C)C)C(NC(=O)CNS(=O)(=O)c1ccc(-c2ccc(S)cc2)cc1)C(=O)NCC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)[O-]
|
thiol
|
halo
|
d08dc5d1-b36c-498a-a283-2acf4548c9b0
|
delete
|
Modify the molecule N#CCc1cc2ccc(Br)c([N+](=O)[O-])c2s1 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#CCc1cc2ccc(Br)c([N+](=O)[O-])c2s1
|
N#CCc1cc2cccc([N+](=O)[O-])c2s1
| null |
halo
|
76870a3d-c878-4c44-a9f0-6f3f42f6268e
|
sub
|
Please substitute a halo in the molecule FC(F)(F)c1ccc(OC(CCn2nnc3ccccc32)c2ccccc2)cc1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
FC(F)(F)c1ccc(OC(CCn2nnc3ccccc32)c2ccccc2)cc1
|
N#CC(F)(F)c1ccc(OC(CCn2nnc3ccccc32)c2ccccc2)cc1
|
nitrile
|
halo
|
be39721a-4481-4d01-b3f7-c5eef4598c4f
|
add
|
Please add a carboxyl to the molecule COc1cc(C)ccc1OCC[NH+]1CCC(C#N)CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(C)ccc1OCC[NH+]1CCC(C#N)CC1.
|
Cc1ccc(OCC[NH+]2CCC(C#N)CC2)c(OCC(=O)O)c1
|
carboxyl
| null |
7c06230d-b9d2-4652-b264-ed26dc89bdc6
|
add
|
Please add a nitrile to the molecule CCC(CC)(C(=O)[O-])[NH+](C)Cc1ccccn1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(CC)(C(=O)[O-])[NH+](C)Cc1ccccn1.
|
CCC(CC)(C(=O)[O-])[NH+](C)Cc1ncccc1C#N
|
nitrile
| null |
405bed3a-071b-4b22-9c31-8b20b2d28915
|
add
|
Modify the molecule CC(C)(C)OC(=O)C1CCC2CCC(CO)C([NH3+])C(=O)N21 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)OC(=O)C1CCC2CCC(CO)C([NH3+])C(=O)N21
|
CC(C)(C)OC(=O)C1CCC2CCC(O)(CO)C([NH3+])C(=O)N21
|
hydroxyl
| null |
000f6656-5889-43b2-919f-b73b2c65cfb1
|
delete
|
Please remove a halo from the molecule CC(C)CN(C1CC1)S(=O)(=O)c1ccc(C[NH3+])c(Cl)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)CN(C1CC1)S(=O)(=O)c1ccc(C[NH3+])c(Cl)c1.
|
CC(C)CN(C1CC1)S(=O)(=O)c1ccc(C[NH3+])cc1
| null |
halo
|
de1bb7e2-81df-46e0-951e-6710e36fefbf
|
delete
|
Please remove a amide from the molecule O=C(C=Cc1cccc2ccccc12)NCC1CCN(c2ccccc2)C1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(C=Cc1cccc2ccccc12)NCC1CCN(c2ccccc2)C1.
|
c1ccc(N2CCC(CCc3cccc4ccccc34)C2)cc1
| null |
amide
|
8c92ec1c-a448-44d2-a44e-173a621a89a8
|
delete
|
Please remove a amide from the molecule COc1ccc(OCCOc2cccc(CCN3CC(C(=O)[O-])CC3=O)c2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(OCCOc2cccc(CCN3CC(C(=O)[O-])CC3=O)c2)cc1.
|
COc1ccc(OCCOc2cccc(CCCCC(=O)[O-])c2)cc1
| null |
amide
|
02517dff-9823-4f2f-b25e-9d5a13ad7d2f
|
add
|
Modify the molecule Cc1cccc(C(=O)Nc2ccc(NC(=O)C3CCCN3C(=O)C3CC[NH+](CC(=O)Nc4cc(C(=O)NC5CCCCC5C)ccc4C)CC3)cc2C)c1 by adding a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cccc(C(=O)Nc2ccc(NC(=O)C3CCCN3C(=O)C3CC[NH+](CC(=O)Nc4cc(C(=O)NC5CCCCC5C)ccc4C)CC3)cc2C)c1
|
Cc1cccc(C(=O)Nc2ccc(NC(=O)C3CCCN3C(=O)C3CC[NH+](CC(=O)Nc4cc(C(=O)NC5CCCCC5C)ccc4C)C(CC=O)C3)cc2C)c1
|
aldehyde
| null |
447a3111-2ac8-413e-94d2-cc03a1ccec16
|
delete
|
Modify the molecule O=C(OCc1cc(Cl)ccc1F)N1C=Cc2ncsc2C1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(OCc1cc(Cl)ccc1F)N1C=Cc2ncsc2C1
|
O=C(OC(F)Cl)N1C=Cc2ncsc2C1
| null |
benzene
|
72c871da-af22-4446-bff1-92631cf224c4
|
delete
|
Please remove a benzene ring from the molecule Cc1cc(C(=O)NC2CCCCC2C)ccc1NC(=O)C[NH+]1CCC(C(=O)NC(C)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(C(=O)NC2CCCCC2C)ccc1NC(=O)C[NH+]1CCC(C(=O)NC(C)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.
|
CC(NC(=O)C1CC[NH+](CC(=O)N(C)C(=O)NC2CCCCC2C)CC1)C(=O)Nc1cccc(C(F)(F)F)c1
| null |
benzene
|
708a2881-fb2f-45e4-9199-48c7dd35defd
|
add
|
Please add a hydroxyl to the molecule CCCC=CC=CCC=CCC=CCC=CCCCCC(=O)OC.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCC=CC=CCC=CCC=CCC=CCCCCC(=O)OC.
|
CCCC=CC=CCC=CCC=CCC=CCC(O)CCC(=O)OC
|
hydroxyl
| null |
4ca20077-21a0-4d4a-9020-2ab877d5c50f
|
sub
|
Modify the molecule CC(C)(C)OC(=O)N1C(CNc2cccc(-c3csc(SCC(=O)NC4CC[NH+](Cc5ccc(Cl)c(Cl)c5)CC4)n3)c2)COC1(C)C by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)OC(=O)N1C(CNc2cccc(-c3csc(SCC(=O)NC4CC[NH+](Cc5ccc(Cl)c(Cl)c5)CC4)n3)c2)COC1(C)C
|
CC(C)(C)OC(=O)N1C(CNc2cccc(-c3csc(SCC(=O)NC4CC[NH+](Cc5ccc(O)c(Cl)c5)CC4)n3)c2)COC1(C)C
|
hydroxyl
|
halo
|
3baabbdf-73d6-407f-89e6-0947e23632df
|
add
|
Modify the molecule Cc1nc(=O)c(S(C)(=O)=O)c(C)[nH]1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nc(=O)c(S(C)(=O)=O)c(C)[nH]1
|
Cc1[nH]c(Cc2ccccc2)nc(=O)c1S(C)(=O)=O
|
benzene
| null |
2df30ebd-3242-4f6b-a30b-30ee7aeb8446
|
delete
|
Modify the molecule Nc1ccc(Cl)c(C(=O)NCCn2ccnc2)c1 by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Nc1ccc(Cl)c(C(=O)NCCn2ccnc2)c1
|
O=C(NCCn1ccnc1)c1ccccc1Cl
| null |
amine
|
78b3ba9d-7a4d-4e08-a43a-1f6eebd9fa1f
|
sub
|
Please substitute a halo in the molecule C[NH2+]C(CC1CC2CCC1C2)c1cc(F)ccc1C with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH2+]C(CC1CC2CCC1C2)c1cc(F)ccc1C
|
C[NH2+]C(CC1CC2CCC1C2)c1cc(NO)ccc1C
|
nitro
|
halo
|
1e93c7a2-e1b3-4a12-9b7c-a4185ecd09d8
|
add
|
Please add a hydroxyl to the molecule O=C(Nc1ccc(OC2CCCCC2O)cc1)C1CCn2cc[nH+]c2C1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Nc1ccc(OC2CCCCC2O)cc1)C1CCn2cc[nH+]c2C1.
|
O=C(Nc1ccc(OC2CCCCC2(O)O)cc1)C1CCn2cc[nH+]c2C1
|
hydroxyl
| null |
4ea2df38-b3a7-4ad9-963d-13b3c9cdf780
|
add
|
Modify the molecule CSC1CCCC1Nc1c(C)cccc1[N+](=O)[O-] by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CSC1CCCC1Nc1c(C)cccc1[N+](=O)[O-]
|
CSC1CC(c2ccccc2)CC1Nc1c(C)cccc1[N+](=O)[O-]
|
benzene
| null |
f7d23bd6-6fd4-42e4-b5c2-072ddb304a73
|
add
|
Modify the molecule C[NH2+]CC1CCCN(S(=O)(=O)NC(C)C[NH+](C)C)C1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH2+]CC1CCCN(S(=O)(=O)NC(C)C[NH+](C)C)C1
|
C[NH2+]CC1CN(S(=O)(=O)NC(C)C[NH+](C)C)CCC1c1ccccc1
|
benzene
| null |
8a56756f-08f7-49a3-8f1e-6b0a76c1dc3e
|
add
|
Modify the molecule CCCNc1ccc(C[NH+](CC)CC(C)CC)cn1 by adding a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCNc1ccc(C[NH+](CC)CC(C)CC)cn1
|
CCCNc1ccc(C[NH+](CC)C(N)C(C)CC)cn1
|
amine
| null |
e8b25789-3ae6-49bf-83c9-12b856117202
|
sub
|
Please substitute a hydroxyl in the molecule Cc1ccc(C(C)[NH2+]CC2CCCC(O)C2)cc1[N+](=O)[O-] with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C(C)[NH2+]CC2CCCC(O)C2)cc1[N+](=O)[O-]
|
Cc1ccc(C(C)[NH2+]CC2CCCC(C(=O)O)C2)cc1[N+](=O)[O-]
|
carboxyl
|
hydroxyl
|
a4dc74d9-240c-47bd-a864-1f540c352444
|
delete
|
Modify the molecule C[NH+](C)CCOCCn1c(=S)[nH]c2cc(Br)ccc21 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+](C)CCOCCn1c(=S)[nH]c2cc(Br)ccc21
|
C[NH+](C)CCOCCn1c(=S)[nH]c2ccccc21
| null |
halo
|
ede39218-2751-425c-9e2d-32f4eba94b46
|
delete
|
Modify the molecule Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C(=O)[O-])c2C)cc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C(=O)[O-])c2C)cc1
|
Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)N(C)C(=O)[O-])cc1
| null |
benzene
|
1c488bb9-6632-411d-a778-da646fff5e2a
|
add
|
Please add a carboxyl to the molecule COC1CCN(c2ccc(C[NH2+]C(C)C)cc2)C1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC1CCN(c2ccc(C[NH2+]C(C)C)cc2)C1.
|
COC1CCN(c2ccc(C[NH2+]C(C)C)cc2C(=O)O)C1
|
carboxyl
| null |
6c881a11-cb4e-496e-90cd-e227233af3b8
|
delete
|
Modify the molecule CC1(O)CCC[NH+](Cc2cnccn2)C1 by removing a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1(O)CCC[NH+](Cc2cnccn2)C1
|
CC1CCC[NH+](Cc2cnccn2)C1
| null |
hydroxyl
|
3a4f4788-c293-4bfc-aa81-02544b6cc74b
|
add
|
Modify the molecule Cc1cc(C)c(-c2csc(NC(=O)Cc3ccc(F)cc3)n2)c(C)c1 by adding a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(C)c(-c2csc(NC(=O)Cc3ccc(F)cc3)n2)c(C)c1
|
Cc1cc(CN)cc(C)c1-c1csc(NC(=O)Cc2ccc(F)cc2)n1
|
amine
| null |
7b688059-b8eb-446d-9f3b-51dc27af62c7
|
add
|
Please add a amine to the molecule COc1ccc(C(=O)N(Cc2cccnc2)C2CC2)cc1Br.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(C(=O)N(Cc2cccnc2)C2CC2)cc1Br.
|
COc1ccc(C(=O)N(Cc2cnccc2N)C2CC2)cc1Br
|
amine
| null |
b4ec1cd0-4e73-4bf2-bc9f-edc0ca0223e5
|
sub
|
Modify the molecule Cc1ccc(C(C)NC2=[NH+]C(C)C(C)CS2)cc1F by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C(C)NC2=[NH+]C(C)C(C)CS2)cc1F
|
Cc1ccc(C(C)NC2=[NH+]C(C)C(C)CS2)cc1S
|
thiol
|
halo
|
a6c5a5b3-95b7-468a-9605-15947d80dd74
|
sub
|
Please substitute a halo in the molecule CC(C)N1C=C2N(C(=O)C(C)([NH3+])CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccc(Cl)cc2)C1=O with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)N1C=C2N(C(=O)C(C)([NH3+])CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccc(Cl)cc2)C1=O
|
CC(C)N1C=C2N(C(=O)C(C)([NH3+])CN2S(=O)(=O)c2ccc(C#N)cc2Cl)C(Cc2ccc(Cl)cc2)C1=O
|
nitrile
|
halo
|
e1b14f4d-c799-4446-ab96-25b0d27b8ef8
|
delete
|
Please remove a amine from the molecule O=C(NCCc1ccccc1)c1cccc2c1NCCN2.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NCCc1ccccc1)c1cccc2c1NCCN2.
|
O=C(NCCc1ccccc1)c1cccc2c1NCC2
| null |
amine
|
2aade303-5729-420d-8c7d-d425424bdd08
|
sub
|
Please substitute a halo in the molecule C[NH2+]C1CSCC1Cc1ccc(F)c(F)c1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH2+]C1CSCC1Cc1ccc(F)c(F)c1
|
C[NH2+]C1CSCC1Cc1ccc(NO)c(F)c1
|
nitro
|
halo
|
2260285e-f02f-4649-883f-f0ca68301a2e
|
delete
|
Modify the molecule Cn1nc(NCC(=O)NC2C[NH+](C3CCC(O)(c4nccs4)CC3)C2)c2cc(C(F)(F)F)ccc21 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cn1nc(NCC(=O)NC2C[NH+](C3CCC(O)(c4nccs4)CC3)C2)c2cc(C(F)(F)F)ccc21
|
Cn1nc(NCC(=O)NC2C[NH+](C3CCC(O)(c4nccs4)CC3)C2)c2cc(C(F)F)ccc21
| null |
halo
|
0eb592b6-d819-4f70-afcb-d9aa2d2b0e86
|
add
|
Please add a carboxyl to the molecule Cc1cccc(Cn2cnc3c(cnn3CCNC(=O)COc3ccccc3C)c2=O)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cccc(Cn2cnc3c(cnn3CCNC(=O)COc3ccccc3C)c2=O)c1.
|
Cc1cccc(Cn2c(C(=O)O)nc3c(cnn3CCNC(=O)COc3ccccc3C)c2=O)c1
|
carboxyl
| null |
50b9dc7d-cea7-4f02-b52f-dcf15b2fcd11
|
sub
|
Modify the molecule N#Cc1c(OC(F)(F)F)cnc(C(F)(F)F)c1[O-] by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#Cc1c(OC(F)(F)F)cnc(C(F)(F)F)c1[O-]
|
N#Cc1c(OC(O)(F)F)cnc(C(F)(F)F)c1[O-]
|
hydroxyl
|
halo
|
e8fbff3c-9262-458e-9577-dd949e3afd33
|
add
|
Modify the molecule CC(C)[NH2+]CC1CCCN1CC1CCCCC1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)[NH2+]CC1CCCN1CC1CCCCC1
|
CC(C)[NH2+]CC1CCCN1CC1CCCC(O)C1
|
hydroxyl
| null |
6030570e-7b7c-4891-9ba7-3410047e279a
|
add
|
Please add a carboxyl to the molecule Cc1ccc(N(C)C(=O)c2ccn3ncc(-c4ccc(CF)cc4)c3c2)nc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(N(C)C(=O)c2ccn3ncc(-c4ccc(CF)cc4)c3c2)nc1.
|
Cc1ccc(N(C)C(=O)c2cc3c(-c4ccc(CF)cc4)cnn3cc2C(=O)O)nc1
|
carboxyl
| null |
5db22663-f53e-4310-afc1-2fd5af66ca88
|
add
|
Please add a benzene ring to the molecule CC(S)CC[NH+]1CCCC(C(C)C)C1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(S)CC[NH+]1CCCC(C(C)C)C1.
|
CC(C)C1CCC[NH+](CCC(S)Cc2ccccc2)C1
|
benzene
| null |
6187e7d9-d977-4467-9e55-bd22fd5b474b
|
add
|
Modify the molecule COCC(C)(O)C1CC1(C)C by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCC(C)(O)C1CC1(C)C
|
COCC(C)(O)C1CC1(C)Cc1ccccc1
|
benzene
| null |
d36bd59f-a500-4461-8716-506e91c7fcf4
|
sub
|
Please substitute a halo in the molecule CC(Nc1c(Nc2cc(F)cc(F)c2)c(=O)c1=O)c1cccc2ccccc12 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(Nc1c(Nc2cc(F)cc(F)c2)c(=O)c1=O)c1cccc2ccccc12
|
CC(Nc1c(Nc2cc(F)cc(NO)c2)c(=O)c1=O)c1cccc2ccccc12
|
nitro
|
halo
|
23edb16a-8e17-4b59-9ff0-2d1a31461254
|
delete
|
Please remove a hydroxyl from the molecule NC(=O)C[NH+]1CCC(O)(C[NH3+])CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NC(=O)C[NH+]1CCC(O)(C[NH3+])CC1.
|
NC(=O)C[NH+]1CCC(C[NH3+])CC1
| null |
hydroxyl
|
a80ef6cb-f223-41c1-b785-5f7e3b4273db
|
add
|
Modify the molecule Cc1ccc(Cl)c(OCn2ccc(C(=O)N3CC[NH+](Cc4cnn(C)c4)CC3)n2)c1 by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(Cl)c(OCn2ccc(C(=O)N3CC[NH+](Cc4cnn(C)c4)CC3)n2)c1
|
Cc1ccc(Cl)c(OCn2cc(C(=O)O)c(C(=O)N3CC[NH+](Cc4cnn(C)c4)CC3)n2)c1
|
carboxyl
| null |
da2f157c-df88-49f4-ba76-90b953af536e
|
add
|
Modify the molecule O=C(c1ccc(Cl)cc1)N1CCC([NH2+]C2CN(c3nc(C(F)(F)F)nc4ccccc34)CC2O)CC1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(c1ccc(Cl)cc1)N1CCC([NH2+]C2CN(c3nc(C(F)(F)F)nc4ccccc34)CC2O)CC1
|
O=C(c1ccc(Cl)c(-c2ccccc2)c1)N1CCC([NH2+]C2CN(c3nc(C(F)(F)F)nc4ccccc34)CC2O)CC1
|
benzene
| null |
203fee9b-0810-45df-9320-19b5aa5d9f5d
|
add
|
Please add a benzene ring to the molecule O=C(OCc1ccccc1)C1CCC[NH+]1C1CC[NH2+]CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(OCc1ccccc1)C1CCC[NH+]1C1CC[NH2+]CC1.
|
O=C(OCc1ccccc1)C1CCC[NH+]1C1CC[NH2+]CC1c1ccccc1
|
benzene
| 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 |
346a0952-5ed5-4c24-807d-a4e2325fe502
|
add
|
Please add a benzene ring to the molecule CON=C(Cl)C12CCC[NH+](CC1)C2.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CON=C(Cl)C12CCC[NH+](CC1)C2.
|
CON=C(Cl)C12CCC(c3ccccc3)[NH+](CC1)C2
|
benzene
| null |
9d542aed-39c6-4328-a4c7-aefd0034ce92
|
sub
|
Please substitute a halo in the molecule CC1(C(=O)Nc2ccc(Cl)c(Cl)c2)CCN1C(=O)CC1CC1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1(C(=O)Nc2ccc(Cl)c(Cl)c2)CCN1C(=O)CC1CC1
|
CC1(C(=O)Nc2ccc(C(=O)[OH])c(Cl)c2)CCN1C(=O)CC1CC1
|
carboxyl
|
halo
|
59d20ca2-31bc-4de7-8fc0-182b2dec142a
|
add
|
Modify the molecule C[NH+]=C(NCCC[NH+]1CCN(C(=O)OC(C)(C)C)CC1)NCCc1ccccc1OC by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+]=C(NCCC[NH+]1CCN(C(=O)OC(C)(C)C)CC1)NCCc1ccccc1OC
|
C[NH+]=C(NCCC[NH+]1CCN(C(=O)OC(C)(C)C)CC1)NCC(c1ccccc1)c1ccccc1OC
|
benzene
| null |
98df7b64-412a-45f2-9254-e9e5e1850fbe
|
sub
|
Please substitute a halo in the molecule Cc1ccc(CC(=O)Nc2cccc(Cl)c2F)cc1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(CC(=O)Nc2cccc(Cl)c2F)cc1
|
Cc1ccc(CC(=O)Nc2cccc(O)c2F)cc1
|
hydroxyl
|
halo
|
91715e96-b2ed-4753-95c2-67472dd35420
|
add
|
Please add a carboxyl to the molecule CCC(=O)CC(=O)OCCCCOc1ccc(CCOC2CCCCO2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(=O)CC(=O)OCCCCOc1ccc(CCOC2CCCCO2)cc1.
|
CCC(=O)CC(=O)OCCCC(Oc1ccc(CCOC2CCCCO2)cc1)C(=O)O
|
carboxyl
| null |
c6dd43cd-9e3f-440a-a45b-1d7cdc7a1d46
|
add
|
Please add a hydroxyl to the molecule [NH3+]C(Cc1ccccc1)C(O)C[NH2+]CCCCc1ccccc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
[NH3+]C(Cc1ccccc1)C(O)C[NH2+]CCCCc1ccccc1.
|
[NH3+]C(Cc1ccccc1O)C(O)C[NH2+]CCCCc1ccccc1
|
hydroxyl
| null |
5cf50e30-cc32-486a-873c-729c3b86f779
|
sub
|
Modify the molecule CCC1Nc2cc(-c3nnc(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c4ccccc34)ccc21 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC1Nc2cc(-c3nnc(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c4ccccc34)ccc21
|
CCC1Nc2cc(-c3nnc(Nc4cc(C(F)(F)F)cc(C(F)(F)C(=O)O)c4)c4ccccc34)ccc21
|
carboxyl
|
halo
|
19f2edb1-710d-457e-ad61-526ee6fed789
|
delete
|
Please remove a amide from the molecule CCCCCC(C)NC(=O)C1COc2ccccc2C1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCC(C)NC(=O)C1COc2ccccc2C1.
|
CCCCCC(C)C1Cc2ccccc2O1
| null |
amide
|
d4899406-d7f6-47d6-9eaf-6bd0a2dad1c5
|
sub
|
Please substitute a halo in the molecule N=C(OC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OC(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N=C(OC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OC(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
|
N#CC(Cl)(Cl)C(=N)OC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OC(=O)c1ccc([N+](=O)[O-])cc1
|
nitrile
|
halo
|
13f57b20-b4bd-4193-bf75-d659a78e3c46
|
delete
|
Modify the molecule COc1ccc(-c2nc3ccc(S(=O)(=O)[O-])cc3[nH]2)cc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(-c2nc3ccc(S(=O)(=O)[O-])cc3[nH]2)cc1
|
COc1nc2ccc(S(=O)(=O)[O-])cc2[nH]1
| null |
benzene
|
a6be06ab-0e15-4795-aa08-df2d9f5cc318
|
delete
|
Please remove a hydroxyl from the molecule O=C(CC1(O)CCCCC1)NCC(c1cccs1)[NH+]1CCOCC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(CC1(O)CCCCC1)NCC(c1cccs1)[NH+]1CCOCC1.
|
O=C(CC1CCCCC1)NCC(c1cccs1)[NH+]1CCOCC1
| null |
hydroxyl
|
284efcef-e0cb-4971-83a7-61ccfea4b599
|
add
|
Please add a benzene ring to the molecule CCNC(=[NH+]Cc1ncnn1C)N1CCN(c2ccccc2OC)CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCNC(=[NH+]Cc1ncnn1C)N1CCN(c2ccccc2OC)CC1.
|
COc1ccccc1N1CCN(C(NCCc2ccccc2)=[NH+]Cc2ncnn2C)CC1
|
benzene
| null |
0a98f34d-53e0-4341-b959-73f394223743
|
delete
|
Please remove a amide from the molecule CC(C[NH3+])CCC(=O)Nc1cnoc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C[NH3+])CCC(=O)Nc1cnoc1.
|
CC(C[NH3+])Cc1cnoc1
| null |
amide
|
e5066c30-f312-43cd-b0b8-4be9b6ce358a
|
sub
|
Please substitute a halo in the molecule C[NH+](C)CCOc1ccc(NC(=O)CC([NH3+])c2ccccc2)cc1Cl with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+](C)CCOc1ccc(NC(=O)CC([NH3+])c2ccccc2)cc1Cl
|
C[NH+](C)CCOc1ccc(NC(=O)CC([NH3+])c2ccccc2)cc1O
|
hydroxyl
|
halo
|
8be2719b-ac06-4575-b75b-f05b4e3c6214
|
add
|
Modify the molecule O=C(Cn1c(=O)ccc2cc([N+](=O)[O-])ccc21)OC1CCCC1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Cn1c(=O)ccc2cc([N+](=O)[O-])ccc21)OC1CCCC1
|
O=C(Cn1c(=O)c(-c2ccccc2)cc2cc([N+](=O)[O-])ccc21)OC1CCCC1
|
benzene
| null |
b0e49da3-31eb-4b32-9528-4a2820eaa329
|
add
|
Modify the molecule C[NH+]1CCN(c2nc(C3=CCC[NH+](C)C3)c(Cl)s2)CC1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+]1CCN(c2nc(C3=CCC[NH+](C)C3)c(Cl)s2)CC1
|
C[NH+]1CCC=C(c2nc(N3CC[NH+](C)C(O)C3)sc2Cl)C1
|
hydroxyl
| null |
8554c93a-378e-4439-bae3-6c9a3f3d544c
|
add
|
Modify the molecule PCc1cccc(Oc2ccccc2)c1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
PCc1cccc(Oc2ccccc2)c1
|
PCc1ccc(-c2ccccc2)c(Oc2ccccc2)c1
|
benzene
| null |
3aa5ba81-b21b-4627-9fad-b3c6f85de6c9
|
delete
|
Please remove a halo from the molecule NC(=O)OCCc1ccc(NC2CCN(C(=O)NCc3c(F)cccc3F)CC2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NC(=O)OCCc1ccc(NC2CCN(C(=O)NCc3c(F)cccc3F)CC2)cc1.
|
NC(=O)OCCc1ccc(NC2CCN(C(=O)NCc3ccccc3)CC2)cc1
| null |
halo
|
e177ffa7-d0a3-4056-9495-4dd65483367a
|
sub
|
Please substitute a hydroxyl in the molecule CSCC(C)(O)CNC(=O)CNC(=O)c1ccccc1Cl with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CSCC(C)(O)CNC(=O)CNC(=O)c1ccccc1Cl
|
CSCC(C)(C#N)CNC(=O)CNC(=O)c1ccccc1Cl
|
nitrile
|
hydroxyl
|
a940f77a-9f61-4f65-8def-9737a5ceac17
|
delete
|
Please remove a benzene ring from the molecule CC(C)c1cccc(C(C)C)c1OC(=O)N(C)S(=O)(=O)Oc1c(C(C)C)cccc1C(C)C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)c1cccc(C(C)C)c1OC(=O)N(C)S(=O)(=O)Oc1c(C(C)C)cccc1C(C)C.
|
CC(C)c1cccc(C(C)C)c1OC(=O)N(C)S(=O)(=O)OC(C)(C)C(C)C
| null |
benzene
|
3b67b02e-b9f6-456f-b0e6-28c9507fefbb
|
sub
|
Please substitute a nitro in the molecule COc1ccc(-n2c(SCc3ccc(C(N)=O)cc3[N+](=O)[O-])nc3ccccc32)cc1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(-n2c(SCc3ccc(C(N)=O)cc3[N+](=O)[O-])nc3ccccc32)cc1
|
COc1ccc(-n2c(SCc3ccc(C(N)=O)cc3[SH]=O)nc3ccccc32)cc1
|
thiol
|
nitro
|
b059d143-1bd2-47ec-b08e-56e0b7bf30a0
|
add
|
Please add a carboxyl to the molecule COc1cccc(C(O)C(=O)NC(C)c2ccccc2C)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cccc(C(O)C(=O)NC(C)c2ccccc2C)c1.
|
COc1cccc(C(O)C(=O)NC(CC(=O)O)c2ccccc2C)c1
|
carboxyl
| null |
ea5498ae-4b37-47ce-a0d7-6a7389f4d036
|
sub
|
Please substitute a halo in the molecule Cc1cc(C)c(-n2nc(C)c(S(=O)(=O)Cl)c2Cl)c(C)c1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(C)c(-n2nc(C)c(S(=O)(=O)Cl)c2Cl)c(C)c1
|
Cc1cc(C)c(-n2nc(C)c(S(=O)(=O)C(=O)O)c2Cl)c(C)c1
|
carboxyl
|
halo
|
3810d86c-8c42-4cfa-8390-6ad476b119ee
|
add
|
Modify the molecule C[NH2+]Cc1cn(S(=O)(=O)c2ccc3c(c2)OCCO3)c(-c2ccccc2)c1C by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH2+]Cc1cn(S(=O)(=O)c2ccc3c(c2)OCCO3)c(-c2ccccc2)c1C
|
C[NH2+]Cc1cn(S(=O)(=O)c2ccc3c(c2)OCCO3)c(-c2ccccc2)c1CC(=O)O
|
carboxyl
| null |
b40ffaaf-19e6-46ee-b00c-355af22673c4
|
delete
|
Modify the molecule CCCCN(CCCC)C(=O)C1C(C(=O)[O-])C1(C)C by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCN(CCCC)C(=O)C1C(C(=O)[O-])C1(C)C
|
CCCCC1(C(=O)[O-])C(CCC)C1(C)C
| null |
amide
|
dd1a5a13-6c5f-4078-910e-f70df91b1cc8
|
add
|
Modify the molecule Brc1ccc(C2N3CCCN23)cc1 by adding a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Brc1ccc(C2N3CCCN23)cc1
|
Nc1cc(Br)ccc1C1N2CCCN12
|
amine
| null |
e4aba6d1-e77d-4976-a5d6-770d63a725cb
|
sub
|
Please substitute a hydroxyl in the molecule CCCc1cccc(C(C)(O)Cc2ccc(OC)cc2)c1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCc1cccc(C(C)(O)Cc2ccc(OC)cc2)c1
|
CCCc1cccc(C(C)(Cc2ccc(OC)cc2)C(=O)O)c1
|
carboxyl
|
hydroxyl
|
b9d0c052-6676-4bf4-9935-558d9439a6f4
|
add
|
Modify the molecule CCCNC(=O)Cn1c(-c2nnc(CC(C)C)o2)cc2ccccc21 by adding a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCNC(=O)Cn1c(-c2nnc(CC(C)C)o2)cc2ccccc21
|
CCCNC(=O)Cn1c(-c2nnc(C(C#N)C(C)C)o2)cc2ccccc21
|
nitrile
| null |
928838ef-f27b-44d6-8ca7-972aeecaff5f
|
add
|
Modify the molecule Cc1c(-c2ccc(C(F)(F)F)cc2)nn(CC(C)C)c(=O)c1N1CC[NH+](C)CC1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1c(-c2ccc(C(F)(F)F)cc2)nn(CC(C)C)c(=O)c1N1CC[NH+](C)CC1
|
Cc1c(-c2ccc(C(F)(F)F)cc2)nn(CC(C)C)c(=O)c1N1CC[NH+](C)C(O)C1
|
hydroxyl
| null |
936cdedb-daa5-449f-b524-5f2c8788f498
|
add
|
Modify the molecule O=C(CN1C(=O)NC2(CCSC2)C1=O)N1CCCCC1 by adding a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(CN1C(=O)NC2(CCSC2)C1=O)N1CCCCC1
|
O=C(CN1C(=O)NC2(CSC(S)C2)C1=O)N1CCCCC1
|
thiol
| null |
07ad8bec-cbee-4f98-8a12-2eff213daeb5
|
delete
|
Modify the molecule O=S(=O)(Cc1ccccc1)NCc1cccc(COCc2ccccc2)c1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=S(=O)(Cc1ccccc1)NCc1cccc(COCc2ccccc2)c1
|
COCc1cccc(CNS(=O)(=O)Cc2ccccc2)c1
| null |
benzene
|
ebf1a2cb-75c8-469c-86fe-8c5144edc46f
|
delete
|
Modify the molecule CC(Cc1ccc(Cl)cc1)[NH2+]CC1(C)CCC1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(Cc1ccc(Cl)cc1)[NH2+]CC1(C)CCC1
|
CC(CCl)[NH2+]CC1(C)CCC1
| null |
benzene
|
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 |
b81c7c11-a41a-451b-94d7-1fae65f072f4
|
add
|
Please add a hydroxyl to the molecule CCCC[NH+](CCCC)CCCOc1cccc(C[NH3+])c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCC[NH+](CCCC)CCCOc1cccc(C[NH3+])c1.
|
CCCC[NH+](CCCOc1cccc(C[NH3+])c1)CC(O)CC
|
hydroxyl
| null |
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