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 |
|---|---|---|---|---|---|---|
d8c2b182-fe45-406d-880f-23e1124c0ac9
|
delete
|
Please remove a halo from the molecule CCC1(F)CC[NH+](Cc2cncc(-c3cnc4n[nH]c(-c5nc6c(-c7ccc(F)cc7)cncc6[nH]5)c4c3)c2)C1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC1(F)CC[NH+](Cc2cncc(-c3cnc4n[nH]c(-c5nc6c(-c7ccc(F)cc7)cncc6[nH]5)c4c3)c2)C1.
|
CCC1CC[NH+](Cc2cncc(-c3cnc4n[nH]c(-c5nc6c(-c7ccccc7)cncc6[nH]5)c4c3)c2)C1
| null |
halo
|
125dfb6c-aac6-4998-b94b-0596f12616b0
|
sub
|
Please substitute a halo in the molecule CCOCC(=O)NCC[NH+]1CCN(c2ccc(F)cc2)CC1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOCC(=O)NCC[NH+]1CCN(c2ccc(F)cc2)CC1
|
CCOCC(=O)NCC[NH+]1CCN(c2ccc(C(=O)O)cc2)CC1
|
carboxyl
|
halo
|
3c5e2073-3f4c-48d3-be51-108d1b2a610e
|
add
|
Modify the molecule Cc1noc(C)c1-c1cc(F)c(-c2nc(C(=O)Nc3cnccc3C3CC(C)C(C)(O)C([NH3+])C3)ccc2F)c(F)c1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1noc(C)c1-c1cc(F)c(-c2nc(C(=O)Nc3cnccc3C3CC(C)C(C)(O)C([NH3+])C3)ccc2F)c(F)c1
|
Cc1noc(C)c1-c1cc(F)c(-c2nc(C(=O)Nc3cnccc3C3CC(C)C(C)(O)C([NH3+])C3)cc(O)c2F)c(F)c1
|
hydroxyl
| null |
0ff0bea4-7ac3-4510-b126-5cf6ef8cecc0
|
delete
|
Please remove a amide from the molecule CCCc1ccc(S(=O)(=O)N2CCCN(C(=O)CC)CC2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCc1ccc(S(=O)(=O)N2CCCN(C(=O)CC)CC2)cc1.
|
CCCc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1
| null |
amide
|
e80dfa2a-d50a-44f8-be7c-2a68758053c7
|
add
|
Modify the molecule C[NH+](C)CCN1C(=O)CCC(C(=O)[O-])C1c1ccco1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+](C)CCN1C(=O)CCC(C(=O)[O-])C1c1ccco1
|
C[NH+](C)CCN1C(=O)CCC(C(=O)[O-])C1c1ccc(O)o1
|
hydroxyl
| null |
d2d5277b-14d4-43e6-a2b5-28263e66c775
|
sub
|
Please substitute a halo in the molecule O=C1c2cc(Cl)ccc2-c2ccc(N=Cc3ccc(Cl)cc3Cl)cc21 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C1c2cc(Cl)ccc2-c2ccc(N=Cc3ccc(Cl)cc3Cl)cc21
|
O=C1c2cc(NO2)ccc2-c2ccc(N=Cc3ccccc3)cc21
|
nitro
|
halo
|
f7883e8f-8ccb-4fbd-8ce6-ad3fdf8cbc00
|
sub
|
Please substitute a halo in the molecule O=C(Nc1ccc(Cl)nn1)c1ccc2cc(Br)ccc2c1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Nc1ccc(Cl)nn1)c1ccc2cc(Br)ccc2c1
|
CC(=O)c1ccc(NC(=O)c2ccc3cc(Br)ccc3c2)nn1
|
aldehyde
|
halo
|
48ba85c2-dc08-4d2d-99b7-1c389f0bf909
|
add
|
Please add a carboxyl to the molecule Cc1ccc(C)c(Cn2nc(C3CC3)c3cnn(-c4cccc(Cl)c4)c3c2=O)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C)c(Cn2nc(C3CC3)c3cnn(-c4cccc(Cl)c4)c3c2=O)c1.
|
Cc1cc(C(=O)O)c(C)cc1Cn1nc(C2CC2)c2cnn(-c3cccc(Cl)c3)c2c1=O
|
carboxyl
| null |
3a41f162-f266-4060-9402-cb70c4ae602f
|
delete
|
Modify the molecule Nc1ncc(-c2cccc(-c3cn[nH]c3)c2)nc1C(=O)NC1C2CC3CC1CC(O)(C3)C2 by removing a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Nc1ncc(-c2cccc(-c3cn[nH]c3)c2)nc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
|
Nc1ncc(-c2cccc(-c3cn[nH]c3)c2)nc1C(=O)NC1C2CC3CC(C2)CC1C3
| null |
hydroxyl
|
ff4214cd-aee7-484a-ab71-bb0f3a486c50
|
delete
|
Modify the molecule CCC[NH2+]C(CC[NH+](CC)C(C)C)c1cccc(C)c1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC[NH2+]C(CC[NH+](CC)C(C)C)c1cccc(C)c1
|
CCC[NH2+]C(C)CC[NH+](CC)C(C)C
| null |
benzene
|
23b3541d-49c9-4968-9eef-dcc933d24979
|
add
|
Modify the molecule C[NH2+]CCCNC(=O)c1ccc2c(c1)oc(=O)n2Cc1cccc(NC(=O)[O-])c1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH2+]CCCNC(=O)c1ccc2c(c1)oc(=O)n2Cc1cccc(NC(=O)[O-])c1
|
C[NH2+]CCCNC(=O)c1ccc2c(oc(=O)n2Cc2cccc(NC(=O)[O-])c2)c1-c1ccccc1
|
benzene
| null |
49508904-2750-439e-b958-0cf0ba7a3ac2
|
add
|
Please add a hydroxyl to the molecule CC(=O)C1(Br)CCCCC1=O.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)C1(Br)CCCCC1=O.
|
CC(=O)C1(Br)CC(O)CCC1=O
|
hydroxyl
| null |
76601756-e681-4799-a559-b3ccd964af5c
|
delete
|
Please remove a halo from the molecule CCCCn1c[n+](CCC(F)(F)F)cn1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCn1c[n+](CCC(F)(F)F)cn1.
|
CCCCn1c[n+](CCC(F)F)cn1
| null |
halo
|
fc75478c-a731-4930-aee9-047ead766448
|
add
|
Please add a aldehyde to the molecule COc1ccc(C(=O)OCC(=O)NC(C)c2ccc(C)c(C)c2)cc1OC.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(C(=O)OCC(=O)NC(C)c2ccc(C)c(C)c2)cc1OC.
|
COc1cc(C(=O)OCC(=O)NC(C)c2ccc(C)c(C)c2)ccc1OCCC=O
|
aldehyde
| null |
ceccb98c-368f-4196-8b49-068c2e5a36e5
|
delete
|
Please remove a benzene ring from the molecule O=C(NC1CCN(C(=O)CCc2ccc(Cl)cc2)CC1)c1ccc(=O)[nH]n1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NC1CCN(C(=O)CCc2ccc(Cl)cc2)CC1)c1ccc(=O)[nH]n1.
|
O=C(NC1CCN(C(=O)CCCl)CC1)c1ccc(=O)[nH]n1
| null |
benzene
|
6fe2a1a3-fe72-43bb-a4ee-c6f806455a90
|
delete
|
Modify the molecule CCOc1ccc(C(O)C(C)[NH2+]CCOCCO)cc1 by removing a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1ccc(C(O)C(C)[NH2+]CCOCCO)cc1
|
CCOc1ccc(CC(C)[NH2+]CCOCCO)cc1
| null |
hydroxyl
|
00860366-618e-4372-a2d0-6c5edc566f0a
|
sub
|
Modify the molecule O=C(COc1cccc(C=NNC(=O)C(=O)NC2CC2)c1)Nc1ccccc1C(F)(F)F by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(COc1cccc(C=NNC(=O)C(=O)NC2CC2)c1)Nc1ccccc1C(F)(F)F
|
N#CC(c1ccccc1NC(=O)COc2cccc(C=NNC(=O)C(=O)NC3CC3)c2)F(F)F
|
nitrile
|
halo
|
9d72f11b-517d-45ce-8368-cc3b691342d7
|
delete
|
Please remove a halo from the molecule COCC1CC[NH+](CCCS(=O)(=O)Cl)C1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCC1CC[NH+](CCCS(=O)(=O)Cl)C1.
|
COCC1CC[NH+](CCC[SH](=O)=O)C1
| null |
halo
|
f16e8fa7-60b2-41d8-9eae-b8a0b9cd8e0f
|
sub
|
Please substitute a halo in the molecule CC[NH+](CC)CCNS(=O)(=O)c1cc(N)c(C)cc1F with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC[NH+](CC)CCNS(=O)(=O)c1cc(N)c(C)cc1F
|
CC[NH+](CC)CCNS(=O)(=O)c1cc(N)c(C)cc1C(=O)O
|
carboxyl
|
halo
|
ce7f32c8-7bd4-44e7-9895-ae54f8d444d0
|
add
|
Modify the molecule CC1=CN(C(=O)Nc2cccc(-c3nn(C4CCCCO4)c4ccc(-c5ncn(C(c6ccccc6)(c6ccccc6)c6ccccc6)n5)cc34)c2)CC=C1 by adding a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1=CN(C(=O)Nc2cccc(-c3nn(C4CCCCO4)c4ccc(-c5ncn(C(c6ccccc6)(c6ccccc6)c6ccccc6)n5)cc34)c2)CC=C1
|
CC1=CN(C(=O)Nc2cccc(-c3nn(C4CCCCO4)c4ccc(-c5ncn(C(c6ccccc6)(c6ccccc6)c6ccccc6)n5)cc34)c2CC=O)CC=C1
|
aldehyde
| null |
5f3d7a2e-7504-4f3f-a31d-c23f42ae7185
|
delete
|
Modify the molecule NS(=O)(=O)CCOCCOc1ccc(C(F)(F)F)cc1 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NS(=O)(=O)CCOCCOc1ccc(C(F)(F)F)cc1
|
NS(=O)(=O)CCOCCOc1ccc(C(F)F)cc1
| null |
halo
|
9c232473-9325-4dc3-a097-0f513df4ea24
|
sub
|
Please substitute a hydroxyl in the molecule CCCCC(C)[NH2+]Cc1ccccc1CO with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCC(C)[NH2+]Cc1ccccc1CO
|
CCCCC(C)[NH2+]Cc1ccccc1CNO
|
nitro
|
hydroxyl
|
2cc47c26-72fb-4656-9a55-fb4530390333
|
delete
|
Modify the molecule Cc1ccc(N(C(C)C(=O)NCc2nc(-c3cccc(C)c3)no2)S(C)(=O)=O)cc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(N(C(C)C(=O)NCc2nc(-c3cccc(C)c3)no2)S(C)(=O)=O)cc1
|
Cc1cccc(-c2noc(CNC(=O)C(C)N(C)S(C)(=O)=O)n2)c1
| null |
benzene
|
e4615841-8797-4557-8f8f-c031339b5ea1
|
add
|
Modify the molecule CCC([NH3+])C(C)OCCc1ccccc1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC([NH3+])C(C)OCCc1ccccc1
|
CCC([NH3+])C(C)OCCc1ccccc1O
|
hydroxyl
| null |
0a13c722-13dd-4ab4-9825-d7e4c652d890
|
add
|
Modify the molecule COC(=O)C1CCCCN1C(=O)c1ccc(C#Cc2ccc(-c3cc(C(=O)NNC(=O)OC(C)(C)C)c4cnc(OC)cc4n3)cc2)c(Cl)c1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)C1CCCCN1C(=O)c1ccc(C#Cc2ccc(-c3cc(C(=O)NNC(=O)OC(C)(C)C)c4cnc(OC)cc4n3)cc2)c(Cl)c1
|
COC(=O)C1CCC(c2ccccc2)CN1C(=O)c1ccc(C#Cc2ccc(-c3cc(C(=O)NNC(=O)OC(C)(C)C)c4cnc(OC)cc4n3)cc2)c(Cl)c1
|
benzene
| null |
ab0a66ae-a068-457a-b681-785f1c004149
|
delete
|
Please remove a amine from the molecule O=C(NC(=S)Nc1ccccc1C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)C(c1ccccc1)c1ccccc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NC(=S)Nc1ccccc1C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)C(c1ccccc1)c1ccccc1.
|
O=C(NC(=S)c1ccccc1C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)C(c1ccccc1)c1ccccc1
| null |
amine
|
2d81407c-375f-4826-a488-94e5a73247d6
|
sub
|
Please substitute a halo in the molecule CCC(C)C(=O)Nc1cc(NC(=O)C(C)NC(=O)C2CC[NH+](C(C)C(=O)Nc3ccc(C(=O)Nc4c(F)cccc4F)cc3C)CC2)ccc1OC with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(C)C(=O)Nc1cc(NC(=O)C(C)NC(=O)C2CC[NH+](C(C)C(=O)Nc3ccc(C(=O)Nc4c(F)cccc4F)cc3C)CC2)ccc1OC
|
CCC(C)C(=O)Nc1cc(NC(=O)C(C)NC(=O)C2CC[NH+](C(C)C(=O)Nc3ccc(C(=O)Nc4c(F)cccc4C#N)cc3C)CC2)ccc1OC
|
nitrile
|
halo
|
0bcc7fc1-9e74-4a41-aa18-fd9f2568a2f0
|
delete
|
Please remove a amide from the molecule C=C(C)C(=O)OCCCCC(=O)NCCOC(=O)C(=C)C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=C(C)C(=O)OCCCCC(=O)NCCOC(=O)C(=C)C.
|
C=C(C)C(=O)OCCCCCOC(=O)C(=C)C
| null |
amide
|
7bcc3b1a-7e0d-4050-8d5e-a64db759d87f
|
sub
|
Please substitute a hydroxyl in the molecule CC(O)C(C)(C)C[NH+]1CCCCC1CCO with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(O)C(C)(C)C[NH+]1CCCCC1CCO
|
CC(C#N)C(C)(C)C[NH+]1CCCCC1CCO
|
nitrile
|
hydroxyl
|
4e823174-b145-45e1-93b1-9e309409e0e0
|
add
|
Please add a benzene ring to the molecule N#CC1(CO)CCCCCC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#CC1(CO)CCCCCC1.
|
N#CC1(CO)CCCCC(c2ccccc2)C1
|
benzene
| null |
a9ce637f-4c4b-451b-8de5-6d58591ccc58
|
sub
|
Please substitute a hydroxyl in the molecule Cc1cc(C)c(Nc2cc(C3CC3)nc(NCCCO)n2)c(C)c1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(C)c(Nc2cc(C3CC3)nc(NCCCO)n2)c(C)c1
|
CC(=O)CCCNc1nc(Nc2c(C)cc(C)cc2C)cc(C2CC2)n1
|
aldehyde
|
hydroxyl
|
7c5b401e-0b41-437c-9ed3-9020791eebcf
|
sub
|
Please substitute a halo in the molecule O=C([O-])CCC(O)C1(Cl)C=CC(c2ccccc2)C=C1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C([O-])CCC(O)C1(Cl)C=CC(c2ccccc2)C=C1
|
O=C([O-])CCC(O)C1([N+](=O)[O-])C=CC(c2ccccc2)C=C1
|
nitro
|
halo
|
6b027845-d6de-4108-abc7-92d8e3d555a8
|
delete
|
Please remove a benzene ring from the molecule CC(=NNC(=O)COc1ccc(C)cc1)c1cccc(Br)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=NNC(=O)COc1ccc(C)cc1)c1cccc(Br)c1.
|
CC(Br)=NNC(=O)COc1ccc(C)cc1
| null |
benzene
|
7b1aceba-ee81-493c-ba58-f258d4feaed6
|
add
|
Modify the molecule CCn1c(C(=O)[O-])c[nH+]c1-c1cccc(-c2cccc(C)c2OCc2ccc3c(c2)CC[NH+](C2CCOCC2)C3)n1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCn1c(C(=O)[O-])c[nH+]c1-c1cccc(-c2cccc(C)c2OCc2ccc3c(c2)CC[NH+](C2CCOCC2)C3)n1
|
CCn1c(C(=O)[O-])c[nH+]c1-c1cccc(-c2ccc(O)c(C)c2OCc2ccc3c(c2)CC[NH+](C2CCOCC2)C3)n1
|
hydroxyl
| null |
29232926-85fc-4661-ba2f-83cd98faf9c2
|
add
|
Please add a benzene ring to the molecule COC(=O)NC12CCC(NS(=O)(=O)c3ccc(CNC(=O)c4cc5ccncc5s4)cc3)(CC1)CC2.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)NC12CCC(NS(=O)(=O)c3ccc(CNC(=O)c4cc5ccncc5s4)cc3)(CC1)CC2.
|
COC(=O)NC12CCC(NS(=O)(=O)c3ccc(CNC(=O)c4cc5ccncc5s4)cc3)(CC1)CC2c1ccccc1
|
benzene
| null |
e0749dc9-6d00-4998-b9ad-baac435a5489
|
sub
|
Please substitute a hydroxyl in the molecule N#CC(=C[NH2+]Cc1ccccc1Br)C(=O)Nc1ccccc1O with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#CC(=C[NH2+]Cc1ccccc1Br)C(=O)Nc1ccccc1O
|
N#CC(=C[NH2+]Cc1ccccc1Br)C(=O)Nc1ccccc1C(=O)O
|
carboxyl
|
hydroxyl
|
06223ff0-98ea-4b86-98bc-eb21e28d24e4
|
delete
|
Please remove a amine from the molecule COc1cccnc1NC(=S)NCCC[NH+]1CCCCC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cccnc1NC(=S)NCCC[NH+]1CCCCC1.
|
COc1cccnc1NC(=S)CCC[NH+]1CCCCC1
| null |
amine
|
a4c991d8-1b02-49d3-8d27-3a5031d3cc18
|
add
|
Modify the molecule Cc1[nH]c(C(C)(C)[NH3+])nc(=O)c1C(C)C by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1[nH]c(C(C)(C)[NH3+])nc(=O)c1C(C)C
|
Cc1[nH]c(C(C)(C)[NH3+])nc(=O)c1C(C)Cc1ccccc1
|
benzene
| null |
9e322b64-c739-430e-a4f6-0b9d7ccc59fe
|
delete
|
Modify the molecule CCOC(=O)c1ccc(N2CC[NH+](CC(C=Cc3ccc(F)cc3)N3C(=O)c4ccccc4C3=O)CC2)nc1 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)c1ccc(N2CC[NH+](CC(C=Cc3ccc(F)cc3)N3C(=O)c4ccccc4C3=O)CC2)nc1
|
CCOC(=O)c1ccc(N2CC[NH+](CC(C=Cc3ccccc3)N3C(=O)c4ccccc4C3=O)CC2)nc1
| null |
halo
|
87dbc507-09a8-45a4-8bca-fa65cc7a5638
|
add
|
Please add a benzene ring to the molecule COC(=O)c1ccnc(C(F)(F)F)c1-c1ccc(OC(F)(F)F)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)c1ccnc(C(F)(F)F)c1-c1ccc(OC(F)(F)F)cc1.
|
COC(=O)c1c(-c2ccccc2)cnc(C(F)(F)F)c1-c1ccc(OC(F)(F)F)cc1
|
benzene
| null |
f54ff6b4-a235-4a00-92ed-c7f2a832f455
|
delete
|
Please remove a halo from the molecule Cc1cc(CBr)cnc1N(C)CC(C)C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(CBr)cnc1N(C)CC(C)C.
|
Cc1cnc(N(C)CC(C)C)c(C)c1
| null |
halo
|
44349f4b-6d5e-4851-99e0-69c64fde15d5
|
delete
|
Modify the molecule CCc1ccc(OCC(=O)Nc2cccc(C[NH3+])c2)cc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1ccc(OCC(=O)Nc2cccc(C[NH3+])c2)cc1
|
CCc1ccc(OCC(=O)NC[NH3+])cc1
| null |
benzene
|
d16063b5-e1eb-4785-ba6a-f61e1cb30323
|
add
|
Modify the molecule Cc1cc(Cl)cc(C(=O)N2CCC3(CC[NH2+]3)CC2)c1 by adding a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(Cl)cc(C(=O)N2CCC3(CC[NH2+]3)CC2)c1
|
Cc1cc(Cl)cc(C(=O)N2CCC3(CC[NH2+]3)CC2S)c1
|
thiol
| null |
4e828010-586e-4f27-9e13-6210fdb40b0f
|
delete
|
Modify the molecule COc1ccccc1COCCCOc1ccc(C2C(O)CN(OC(=O)OC(C)(C)C)CC2O)cc1 by removing a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccccc1COCCCOc1ccc(C2C(O)CN(OC(=O)OC(C)(C)C)CC2O)cc1
|
COc1ccccc1COCCCOc1ccc(C2CCN(OC(=O)OC(C)(C)C)CC2O)cc1
| null |
hydroxyl
|
62323fd6-5158-475f-9079-0c3708eeb2bd
|
sub
|
Modify the molecule CCc1cc(C(=O)N(C)c2ccccc2F)cc(NN)n1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1cc(C(=O)N(C)c2ccccc2F)cc(NN)n1
|
CCc1cc(C(=O)N(C)c2ccccc2C(=O)[OH])cc(NN)n1
|
carboxyl
|
halo
|
55f8c940-b775-420b-92db-e2c00c1a725e
|
add
|
Modify the molecule Cc1cc(O)ccc1NC(=O)C1([NH3+])CCCCC1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(O)ccc1NC(=O)C1([NH3+])CCCCC1
|
Cc1cc(O)ccc1NC(=O)C1([NH3+])CCCCC1c1ccccc1
|
benzene
| null |
7f7f909b-0281-4be0-b316-15242ac1247d
|
delete
|
Please remove a amine from the molecule CCOc1cc(F)c(CN=C(C2CC2)C(C)C(=N)c2nc(N)cc(Nc3ccnnc3)n2)c(F)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1cc(F)c(CN=C(C2CC2)C(C)C(=N)c2nc(N)cc(Nc3ccnnc3)n2)c(F)c1.
|
CCOc1cc(F)c(CN=C(C2CC2)C(C)C(=N)c2nccc(Nc3ccnnc3)n2)c(F)c1
| null |
amine
|
456f15af-7b72-4cde-b8b4-65e43654c2b6
|
sub
|
Please substitute a hydroxyl in the molecule CC(C)c1nc(C[NH+]2CCc3ccccc3C2CO)no1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)c1nc(C[NH+]2CCc3ccccc3C2CO)no1
|
CC(C)c1nc(C[NH+]2CCc3ccccc3C2CC#N)no1
|
nitrile
|
hydroxyl
|
48ac4799-69e9-4ebc-bb4d-61ce20f74417
|
sub
|
Please substitute a nitrile in the molecule N#Cc1c(F)c(F)c(Nc2c(Br)cc(C(F)(F)F)cc2Br)c(C#N)c1F with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#Cc1c(F)c(F)c(Nc2c(Br)cc(C(F)(F)F)cc2Br)c(C#N)c1F
|
N#Cc1c(F)c(Cl)c(F)c(F)c1Nc1c(Br)cc(C(F)(F)F)cc1Br
|
halo
|
nitrile
|
208b7bdc-6882-4108-beb9-e3d5a858b16b
|
add
|
Modify the molecule CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c(C)c1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c(C)c1
|
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c(CO)c1
|
hydroxyl
| null |
dd0e81f2-ca6c-4233-8291-c0fe864bb46f
|
delete
|
Modify the molecule Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCCCNc1ccccc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCCCNc1ccccc1
|
Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCCCN
| null |
benzene
|
4df7f27c-c344-429d-9aa4-9720afe27de5
|
add
|
Please add a amine to the molecule Cc1ccc2nc(-c3ccc(Cl)cc3)nc(NCC[NH+](C)C)c2c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc2nc(-c3ccc(Cl)cc3)nc(NCC[NH+](C)C)c2c1.
|
Cc1ccc2nc(-c3ccc(Cl)cc3)nc(NCC(N)[NH+](C)C)c2c1
|
amine
| null |
55563f0e-0c3d-4d5e-b627-6d384d3189d9
|
delete
|
Modify the molecule N#CC1CN(C(=O)CN2CCC[NH2+]CC2)CCO1 by removing a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#CC1CN(C(=O)CN2CCC[NH2+]CC2)CCO1
|
O=C(CN1CCC[NH2+]CC1)N1CCOCC1
| null |
nitrile
|
1243340d-fd80-4a32-9856-dfb6594667d1
|
sub
|
Please substitute a halo in the molecule CCCOc1ccc(Oc2ccc(Br)cc2C[NH3+])cc1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCOc1ccc(Oc2ccc(Br)cc2C[NH3+])cc1
|
CCCOc1ccc(Oc2ccc(S)cc2C[NH3+])cc1
|
thiol
|
halo
|
cc2758be-d5f6-4c23-a8eb-b4e86d542198
|
delete
|
Modify the molecule CCC(C(=O)OCCNC(=O)CCc1ccc(C)cc1)c1ccccc1 by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(C(=O)OCCNC(=O)CCc1ccc(C)cc1)c1ccccc1
|
CCC(C(=O)OCCCc1ccc(C)cc1)c1ccccc1
| null |
amide
|
12b8c428-4049-4507-9343-b1b3313d881f
|
delete
|
Please remove a benzene ring from the molecule CCCn1c(=O)[nH]c(=O)c2cc(-c3ccccc3)[nH]c21.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCn1c(=O)[nH]c(=O)c2cc(-c3ccccc3)[nH]c21.
|
CCCn1c(=O)[nH]c(=O)c2cc[nH]c21
| null |
benzene
|
b31dfb81-1ad6-4a5e-82c5-10fefc91ee82
|
delete
|
Modify the molecule CCN(CC)c1ccc(Nc2ccnc(Nc3ccccc3OC)n2)cc1 by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCN(CC)c1ccc(Nc2ccnc(Nc3ccccc3OC)n2)cc1
|
CCN(CC)c1ccc(-c2ccnc(Nc3ccccc3OC)n2)cc1
| null |
amine
|
0c071823-9657-4761-adc2-88eb3c01972c
|
delete
|
Modify the molecule FC1CCC2SC1CCC2F by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
FC1CCC2SC1CCC2F
|
FC1CCC2CCCC1S2
| null |
halo
|
4fe38048-3b09-4c88-a2cb-e0768e3391a4
|
delete
|
Please remove a halo from the molecule CC(C)(C)OC(=O)N1CC[NH+]2CCN(c3nn4c(-c5cnc(N)c(C(F)(F)F)c5)c[nH+]c4s3)CC2C1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)OC(=O)N1CC[NH+]2CCN(c3nn4c(-c5cnc(N)c(C(F)(F)F)c5)c[nH+]c4s3)CC2C1.
|
CC(C)(C)OC(=O)N1CC[NH+]2CCN(c3nn4c(-c5cnc(N)c(C(F)F)c5)c[nH+]c4s3)CC2C1
| null |
halo
|
ea87d1ce-54fb-4b3a-9bf8-cfd305910650
|
sub
|
Modify the molecule CC[NH+](C)CCNc1nn(C)cc1[N+](=O)[O-] by substituting a nitro with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC[NH+](C)CCNc1nn(C)cc1[N+](=O)[O-]
|
CC[NH+](C)CCNc1nn(C)cc1[SH]=O
|
thiol
|
nitro
|
ad22fb49-bf50-4220-8701-c2b4dabe10b7
|
add
|
Modify the molecule CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)c1C by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)c1C
|
CCc1nc2cccc(O)c2c(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)c1C
|
hydroxyl
| null |
a0ca642a-4c8b-46d5-879b-3814bb1b9f51
|
add
|
Modify the molecule CC(=NNC(=O)COc1cccc(C)c1)c1ccc(O)cc1O by adding a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=NNC(=O)COc1cccc(C)c1)c1ccc(O)cc1O
|
CC(=NNC(=O)COc1cccc(C)c1)c1cc(CC=O)c(O)cc1O
|
aldehyde
| null |
e7d070c0-75ad-4dcf-b0c2-18652eb571ca
|
delete
|
Please remove a amine from the molecule COCC1(C(=O)N2CCN(S(N)(=O)=O)CC2)CC[NH2+]CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCC1(C(=O)N2CCN(S(N)(=O)=O)CC2)CC[NH2+]CC1.
|
COCC1(C(=O)N2CCN([SH](=O)=O)CC2)CC[NH2+]CC1
| null |
amine
|
56a988c4-4161-40cb-8073-c8e2d7f48519
|
sub
|
Please substitute a halo in the molecule Cc1ccc(Sc2ncccc2Cl)c(CC(C)[NH3+])c1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(Sc2ncccc2Cl)c(CC(C)[NH3+])c1
|
Cc1ccc(Sc2ncccc2O)c(CC(C)[NH3+])c1
|
hydroxyl
|
halo
|
d6a21302-b833-4715-865c-cda33e715f6a
|
sub
|
Modify the molecule CCC1CCCCC1C(C)(O)c1ccc(F)cc1 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC1CCCCC1C(C)(O)c1ccc(F)cc1
|
CCC1CCCCC1C(C)(O)c1ccc(O)cc1
|
hydroxyl
|
halo
|
14263184-6aae-4347-992e-091207939223
|
sub
|
Please substitute a hydroxyl in the molecule CC1CN(C(C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2OC1C[NH+](C)Cc1ccc(-c2ccccc2)cc1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CN(C(C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2OC1C[NH+](C)Cc1ccc(-c2ccccc2)cc1
|
CC(=O)CC(C)N1CC(C)C(C[NH+](C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2CC1=O
|
aldehyde
|
hydroxyl
|
a536dda0-0e36-43f0-99d0-355daa46b14b
|
delete
|
Modify the molecule CC(=O)Nc1c(C(=O)N2CCCCC2)sc2nc(-c3ccc(Cl)cc3)cc(-c3ccc(Cl)cc3)c12 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)Nc1c(C(=O)N2CCCCC2)sc2nc(-c3ccc(Cl)cc3)cc(-c3ccc(Cl)cc3)c12
|
CC(=O)Nc1c(C(=O)N2CCCCC2)sc2nc(Cl)cc(-c3ccc(Cl)cc3)c12
| null |
benzene
|
5fec007c-f833-435c-8ecf-e97d36b8a901
|
add
|
Modify the molecule C#CCCCC(O)CCCC by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C#CCCCC(O)CCCC
|
CCCCC(O)CCCC#Cc1ccccc1
|
benzene
| null |
a809c21f-bfdd-4ac1-8119-48d5bb205966
|
sub
|
Modify the molecule COCCOCC(=O)Nc1c(F)cccc1F by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCCOCC(=O)Nc1c(F)cccc1F
|
COCCOCC(=O)Nc1c(O)cccc1F
|
hydroxyl
|
halo
|
390c1382-7df5-4580-8094-cb7d22d55866
|
sub
|
Please substitute a halo in the molecule Cc1cc(NC(=O)CNC(=O)C2CC[NH+](C(C)C(=O)Nc3ccc(C(=O)Nc4ccc(F)cc4)cc3C)CC2)ccc1NC(=O)c1cccc(F)c1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(NC(=O)CNC(=O)C2CC[NH+](C(C)C(=O)Nc3ccc(C(=O)Nc4ccc(F)cc4)cc3C)CC2)ccc1NC(=O)c1cccc(F)c1
|
Cc1cc(NC(=O)CNC(=O)C2CC[NH+](C(C)C(=O)Nc3ccc(C(=O)Nc4ccc(NO)cc4)cc3C)CC2)ccc1NC(=O)c1cccc(F)c1
|
nitro
|
halo
|
fb6daf69-5351-4507-a861-fcb43d1738ea
|
add
|
Please add a benzene ring to the molecule COc1ccc(C(=O)NN=C(C)C23CC4CC(CC(C4)C2)C3)cc1OC.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(C(=O)NN=C(C)C23CC4CC(CC(C4)C2)C3)cc1OC.
|
COc1cc(C(=O)NN=C(C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1ccccc1
|
benzene
| null |
98bfce04-8a0b-4e9e-8459-909e8f7827b5
|
sub
|
Please substitute a halo in the molecule Cc1cnccc1Cn1c(CCl)nc2cc(Cl)c(Cl)cc21 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cnccc1Cn1c(CCl)nc2cc(Cl)c(Cl)cc21
|
Cc1cnccc1Cn1c(CC#N)nc2cc(Cl)c(Cl)cc21
|
nitrile
|
halo
|
e409afe3-ce9a-414b-8e45-d2e966681fbf
|
delete
|
Modify the molecule COc1ccccc1C1CCN(C(=O)NC2CCC3C[NH2+]CC3C2)C1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccccc1C1CCN(C(=O)NC2CCC3C[NH2+]CC3C2)C1
|
COC1CCN(C(=O)NC2CCC3C[NH2+]CC3C2)C1
| null |
benzene
|
9d212cbc-3b85-4820-943d-9f7a9959f9b9
|
delete
|
Modify the molecule CCOC(=O)CC(O)C[NH+](CC)C(C)C by removing a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)CC(O)C[NH+](CC)C(C)C
|
CCOC(=O)CCC[NH+](CC)C(C)C
| null |
hydroxyl
|
38213924-cd97-4717-910e-327873fcc336
|
sub
|
Please substitute a hydroxyl in the molecule CCOCC(O)COc1c(C(C)(C)C)cc(OSC(C)(C)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1C(C)(C)C with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOCC(O)COc1c(C(C)(C)C)cc(OSC(C)(C)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1C(C)(C)C
|
CCOCC(S)COc1c(C(C)(C)C)cc(OSC(C)(C)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1C(C)(C)C
|
thiol
|
hydroxyl
|
ecf2ec4a-e1e5-4a5e-afe9-90612ebf31b0
|
sub
|
Modify the molecule COC1OC(CO)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O by substituting a hydroxyl with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC1OC(CO)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O
|
COC1OC(CS)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O
|
thiol
|
hydroxyl
|
37404a76-48cc-4c0d-a1ba-bd92b57b62d1
|
add
|
Modify the molecule CN(C)c1ccc(Cn2nccc2NC(=O)CCc2ncc(-c3ccccc3F)o2)cc1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN(C)c1ccc(Cn2nccc2NC(=O)CCc2ncc(-c3ccccc3F)o2)cc1
|
CN(C)c1ccc(Cn2nccc2NC(=O)CCc2ncc(-c3ccccc3F)o2)cc1-c1ccccc1
|
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 |
32f6c4d5-1974-4181-8585-2fc67b600805
|
sub
|
Modify the molecule CC(C)(C)OCC(O)C1OC(=O)C(=O)C1=O by substituting a hydroxyl with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)OCC(O)C1OC(=O)C(=O)C1=O
|
CC(=O)C(COC(C)(C)C)C1OC(=O)C(=O)C1=O
|
aldehyde
|
hydroxyl
|
128d037d-cc78-41ef-af5d-31f96d4fa299
|
delete
|
Please remove a benzene ring from the molecule Cc1cccc(NCC(NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)C(=O)N2CCC(C)CC2)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cccc(NCC(NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)C(=O)N2CCC(C)CC2)c1.
|
CNCC(NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1)C(=O)N1CCC(C)CC1
| null |
benzene
|
b2c1be2b-edcb-4cba-88f1-81be1ad237d3
|
delete
|
Modify the molecule CN(C(=O)NC(CCC(N)=O)C(=O)[O-])C1CCC1 by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN(C(=O)NC(CCC(N)=O)C(=O)[O-])C1CCC1
|
CC(NC(=O)N(C)C1CCC1)C(=O)[O-]
| null |
amide
|
6a0cc142-9567-45c3-9449-ba38b334ae22
|
add
|
Modify the molecule CCCNc1nc(-c2ncccc2CC)nc(C)c1CC by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCNc1nc(-c2ncccc2CC)nc(C)c1CC
|
CCc1cccnc1-c1nc(C)c(CC)c(NCCCO)n1
|
hydroxyl
| null |
5be53709-071c-40a4-9be8-d0a40660e77b
|
sub
|
Modify the molecule CC1=C(C#N)C(c2ccc(C#N)cc2)n2c(N)nnc2N1c1cccc(CF)c1 by substituting a nitrile with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1=C(C#N)C(c2ccc(C#N)cc2)n2c(N)nnc2N1c1cccc(CF)c1
|
CC1=C(NO)C(c2ccc(C#N)cc2)n2c(N)nnc2N1c1cccc(CF)c1
|
nitro
|
nitrile
|
cfb162e3-0429-4e78-8627-47ac11dd9d46
|
delete
|
Please remove a benzene ring from the molecule CCOC(=O)C1CCCN(C(=S)Nc2ccc(OC)cc2)C1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)C1CCCN(C(=S)Nc2ccc(OC)cc2)C1.
|
CCOC(=O)C1CCCN(C(=S)NOC)C1
| null |
benzene
|
17ac3881-7286-415f-a4bb-19a82e1f02e1
|
sub
|
Please substitute a halo in the molecule CCCC[NH+]1CCC(NC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)CC1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCC[NH+]1CCC(NC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)CC1
|
CCCC[NH+]1CCC(NC(=O)c2c(C)nn(Cc3ccccc3S)c2Cl)CC1
|
thiol
|
halo
|
22cdeca4-ea0d-4d3d-a073-49bed29f880c
|
sub
|
Please substitute a nitro in the molecule CCN1CC[NH+](C2CCN(c3cc(CO)ccc3[N+](=O)[O-])C2)CC1 with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCN1CC[NH+](C2CCN(c3cc(CO)ccc3[N+](=O)[O-])C2)CC1
|
CCN1CC[NH+](C2CCN(c3cc(CO)ccc3I)C2)CC1
|
halo
|
nitro
|
9871c22c-be65-409a-9cb5-275823091151
|
add
|
Please add a hydroxyl to the molecule [N-]=[N+]=NCC(O)C1CC2CCC1O2.
Please wrap the final SMILES in <smiles>...</smiles>.
|
[N-]=[N+]=NCC(O)C1CC2CCC1O2.
|
[N-]=[N+]=NCC(O)C1(O)CC2CCC1O2
|
hydroxyl
| null |
1b931152-579c-4848-b916-76fbdcc6be69
|
sub
|
Modify the molecule CCc1cc(SC)cc2scc(F)c12 by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1cc(SC)cc2scc(F)c12
|
C(=O)Hc1cc(SC)cc2sccc12
|
aldehyde
|
halo
|
270ad566-d12c-4f47-b69e-2537825c600b
|
sub
|
Please substitute a nitrile in the molecule CCC(CC)(CNc1c(C#N)c(C)nn1C)C(=O)[O-] with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(CC)(CNc1c(C#N)c(C)nn1C)C(=O)[O-]
|
CCC(CC)(CNc1c(C(=O)[OH])c(C)nn1C)C(=O)[O-]
|
carboxyl
|
nitrile
|
01b5da9a-454b-427d-98cd-a5569aed4113
|
sub
|
Modify the molecule Cc1ccc(C(=O)NCC(=O)NN=Cc2ccc(OC(=O)c3ccccc3F)cc2)cc1 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C(=O)NCC(=O)NN=Cc2ccc(OC(=O)c3ccccc3F)cc2)cc1
|
Cc1ccc(C(=O)NCC(=O)NN=Cc2ccc(OC(=O)c3ccccc3O)cc2)cc1
|
hydroxyl
|
halo
|
eb91f0ca-1517-4263-a95f-4f0ba11d708e
|
add
|
Please add a benzene ring to the molecule N#CC(=N[N-]c1cccc(Cl)c1)C(=O)C1CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#CC(=N[N-]c1cccc(Cl)c1)C(=O)C1CC1.
|
N#CC(=N[N-]c1cccc(Cl)c1)C(=O)C1CC1c1ccccc1
|
benzene
| null |
26b95239-6b70-4e48-a714-653de9c4a0f9
|
delete
|
Please remove a amide from the molecule Cc1c(CN2C(=O)CC(C)C(C(=O)[O-])C2C)cnn1C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1c(CN2C(=O)CC(C)C(C(=O)[O-])C2C)cnn1C.
|
Cc1c(C2C(C)C(C(=O)[O-])C2C)cnn1C
| null |
amide
|
01820b19-13ad-44fa-82ba-575ee1c7e872
|
sub
|
Please substitute a halo in the molecule Nc1onc(-c2ccc(Cl)o2)c1-c1cccc(Cl)c1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Nc1onc(-c2ccc(Cl)o2)c1-c1cccc(Cl)c1
|
Nc1onc(-c2ccc(S)o2)c1-c1cccc(Cl)c1
|
thiol
|
halo
|
f4eaee75-b18b-4ce5-b8df-cdbdc1f4e1fc
|
add
|
Please add a hydroxyl to the molecule COCC(CNc1ccc(C(=O)N(C)C)cn1)OC.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCC(CNc1ccc(C(=O)N(C)C)cn1)OC.
|
COCC(CNc1ccc(C(=O)N(C)CO)cn1)OC
|
hydroxyl
| null |
15c31de6-302b-439c-8bad-9b61ab7c3325
|
sub
|
Please substitute a hydroxyl in the molecule CC(CO)Nc1nc2ccc(N)cc2[nH]1 with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(CO)Nc1nc2ccc(N)cc2[nH]1
|
CC(CF)Nc1nc2ccc(N)cc2[nH]1
|
halo
|
hydroxyl
|
81aee12d-62e0-4220-9fb8-e1950637730b
|
sub
|
Modify the molecule C[NH+]1C2CCC1CC(OC(=O)C(Cc1ccccc1)Oc1ccc(Cl)cc1)C2 by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+]1C2CCC1CC(OC(=O)C(Cc1ccccc1)Oc1ccc(Cl)cc1)C2
|
C[NH+]1C2CCC1CC(OC(=O)C(Cc1ccccc1)Oc1ccc(C#N)cc1)C2
|
nitrile
|
halo
|
bc60d757-2dd0-440e-94d6-a8fb5e80a7b6
|
sub
|
Please substitute a halo in the molecule Cc1cccc(-c2nnc3ccc(C(=O)[O-])cn23)c1Cl with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cccc(-c2nnc3ccc(C(=O)[O-])cn23)c1Cl
|
Cc1cccc(-c2nnc3ccc(C(=O)[O-])cn23)c1NO
|
nitro
|
halo
|
c7c1bd4c-5217-4abd-92ea-aa963c61a899
|
sub
|
Please substitute a halo in the molecule CC(C)NC(=O)C(C)n1c(CCl)nc2cc(I)c(F)cc21 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)NC(=O)C(C)n1c(CCl)nc2cc(I)c(F)cc21
|
CC(C)NC(=O)C(C)n1c(C[N+](=O)[O-])nc2cc(I)c(F)cc21
|
nitro
|
halo
|
b3ad8a26-270c-4a81-a3e3-8bfb60042b1f
|
add
|
Modify the molecule CC(=O)N1CC[NH+](Cc2ccc(-c3cc4c(C)cccc4c[n+]3[O-])cc2)CC1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)N1CC[NH+](Cc2ccc(-c3cc4c(C)cccc4c[n+]3[O-])cc2)CC1
|
CC(=O)N1CC[NH+](C(O)c2ccc(-c3cc4c(C)cccc4c[n+]3[O-])cc2)CC1
|
hydroxyl
| null |
4414a1ea-979f-43a9-99f0-7387d39af6c8
|
add
|
Modify the molecule COc1ccc2ccccc2c1C1=C(C)C(C2C(=O)Nc3ccc(Br)c(C)c32)c2ccccc21 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc2ccccc2c1C1=C(C)C(C2C(=O)Nc3ccc(Br)c(C)c32)c2ccccc21
|
COc1ccc2c(-c3ccccc3)cccc2c1C1=C(C)C(C2C(=O)Nc3ccc(Br)c(C)c32)c2ccccc21
|
benzene
| null |
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