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 |
|---|---|---|---|---|---|---|
d721f0ac-da81-425f-8eb7-4468dbdee50e
|
add
|
Please add a hydroxyl to the molecule CN(CC1CC(O)C1)c1ccc(C(N)=S)c(Cl)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN(CC1CC(O)C1)c1ccc(C(N)=S)c(Cl)c1.
|
CN(CC1(O)CC(O)C1)c1ccc(C(N)=S)c(Cl)c1
|
hydroxyl
| null |
3e3e2d1d-5737-4256-ad1a-1f8fde8f5e9b
|
add
|
Please add a amine to the molecule C[Si](C)(C)c1ccc(CC(=O)OCCc2cnccn2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[Si](C)(C)c1ccc(CC(=O)OCCc2cnccn2)cc1.
|
C[Si](C)(C)c1ccc(CC(=O)OCCc2cnc(N)cn2)cc1
|
amine
| null |
345b970c-30fa-4e72-9956-37ac907ae6df
|
add
|
Modify the molecule CC1CCCC1[NH2+]CCCO by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CCCC1[NH2+]CCCO
|
CC1(O)CCCC1[NH2+]CCCO
|
hydroxyl
| null |
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 |
5e0c9d7a-2762-411e-a7c8-eb9f6a787dbd
|
add
|
Please add a benzene ring to the molecule C[NH+]1CCN(C(=O)c2cccc(-c3cccc(CC(NC(=O)C4CCC(CNC(=O)OC(C)(C)C)CC4)C(=O)Nc4ccc(-c5n[nH]c(Cl)n5)cc4)c3)c2)CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+]1CCN(C(=O)c2cccc(-c3cccc(CC(NC(=O)C4CCC(CNC(=O)OC(C)(C)C)CC4)C(=O)Nc4ccc(-c5n[nH]c(Cl)n5)cc4)c3)c2)CC1.
|
C[NH+]1CCN(C(=O)c2cccc(-c3cccc(CC(NC(=O)C4CCC(CNC(=O)OC(C)(C)C)CC4)C(=O)Nc4ccc(-c5n[nH]c(Cl)n5-cc4-c4ccccc4)cc4)c3)c2)CC1
|
benzene
| null |
fca4373c-5ade-4815-aa07-6f946899ba8f
|
add
|
Modify the molecule CC1COC2C(Oc3nc4c(F)c(-c5ccc(-c6ccccc6)cc5)c(F)cc4[nH]3)COC12 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1COC2C(Oc3nc4c(F)c(-c5ccc(-c6ccccc6)cc5)c(F)cc4[nH]3)COC12
|
CC1COC2C(Oc3nc4c(F)c(-c5ccc(-c6ccccc6)cc5)c(F)c(O)c4[nH]3)COC12
|
hydroxyl
| null |
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 |
c97a0013-24c1-47e5-af71-6a33feb6cafe
|
add
|
Modify the molecule CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2OC)Cc2ccccc2)cc1 by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2OC)Cc2ccccc2)cc1
|
CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2c(OC)cccc2C(=O)O)Cc2ccccc2)cc1
|
carboxyl
| null |
585f3610-7c20-4248-b3d8-edabfc3adff5
|
add
|
Please add a carboxyl to the molecule C[NH+]=C(NCC[NH+]1CCN(C(=O)C2CCCC2)CC1)NCc1ccsc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+]=C(NCC[NH+]1CCN(C(=O)C2CCCC2)CC1)NCc1ccsc1.
|
C[NH+]=C(NCC[NH+]1CCN(C(=O)C2CCCC2)CC1C(=O)O)NCc1ccsc1
|
carboxyl
| null |
7aa85203-f3ef-4ca2-bb85-7c806e968b83
|
add
|
Modify the molecule COCC[NH+](Cc1ccccc1)CC1(C)CC[NH2+]C1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCC[NH+](Cc1ccccc1)CC1(C)CC[NH2+]C1
|
CC1(C[NH+](CCOCc2ccccc2)Cc2ccccc2)CC[NH2+]C1
|
benzene
| null |
8c6f5fcd-865f-42f0-9e0e-9f4b5cae2374
|
add
|
Modify the molecule CCC1NC(=O)CN(Cc2cscc2C)C1=O by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC1NC(=O)CN(Cc2cscc2C)C1=O
|
CCC1NC(=O)CN(Cc2csc(C(=O)O)c2C)C1=O
|
carboxyl
| null |
e9b5f601-0ff9-4261-88c6-7a104591d341
|
add
|
Modify the molecule COc1ccc(C(O)C2CCC[NH2+]2)cc1NC(C)=O by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(C(O)C2CCC[NH2+]2)cc1NC(C)=O
|
CC(=O)Nc1cc(C(O)C2CCC[NH2+]2)ccc1OCC(=O)O
|
carboxyl
| null |
bd578add-3365-487b-a6ed-71105c40dc2c
|
add
|
Please add a benzene ring to the molecule CC[NH2+]C(C)C(C)(C)CN1CCS(=O)CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC[NH2+]C(C)C(C)(C)CN1CCS(=O)CC1.
|
CC([NH2+]CCc1ccccc1)C(C)C(C)(C)CN1CCS(=O)CC1
|
benzene
| null |
6f4c54ac-049e-4090-ab9f-6fb054262178
|
add
|
Modify the molecule Cc1ccc(C(=O)N2CCOCC2c2[nH]ncc2S(C)(=O)=O)s1 by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C(=O)N2CCOCC2c2[nH]ncc2S(C)(=O)=O)s1
|
Cc1ccc(C(=O)N2CC(C(=O)O)OCC2c2[nH]ncc2S(C)(=O)=O)s1
|
carboxyl
| null |
9adcc156-8e01-4fd8-852c-794d70f49042
|
add
|
Modify the molecule CCCCCCSC(C)CCCl by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCCSC(C)CCCl
|
CCCCCCSC(C)(CCCl)c1ccccc1
|
benzene
| null |
57e36710-47c6-4f85-9cf5-6f256408e140
|
add
|
Modify the molecule CC[NH2+]CC(COC)OCC1CCOC1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC[NH2+]CC(COC)OCC1CCOC1
|
CC[NH2+]CC(OCC1CCOC1)C(OC)c1ccccc1
|
benzene
| null |
7e76dbeb-8d9a-4c1a-a345-a54560b8dc48
|
add
|
Please add a hydroxyl to the molecule CC1CCCCN1C(=O)C[NH+]1CCN(C(=O)c2cccn(C)c2=O)CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CCCCN1C(=O)C[NH+]1CCN(C(=O)c2cccn(C)c2=O)CC1.
|
Cn1cccc(C(=O)N2CC[NH+](CC(=O)N3CCCCC3(C)O)CC2)c1=O
|
hydroxyl
| null |
1d8df281-02bf-4805-9012-6e985e50d56b
|
add
|
Please add a benzene ring to the molecule O=C(NCc1ccc(OCc2cccnc2)cc1)c1cc(Cl)nc(Cl)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NCc1ccc(OCc2cccnc2)cc1)c1cc(Cl)nc(Cl)c1.
|
O=C(NCc1ccc(OCc2cncc(-c3ccccc3)c2)cc1)c1cc(Cl)nc(Cl)c1
|
benzene
| null |
01bd4762-a9c0-4e67-86ff-13fe37021513
|
add
|
Please add a thiol to the molecule CS(=O)(=O)Cc1cccc(C(=O)NCC2CCN(S(=O)(=O)c3ccccc3)CC2)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CS(=O)(=O)Cc1cccc(C(=O)NCC2CCN(S(=O)(=O)c3ccccc3)CC2)c1.
|
CS(=O)(=O)Cc1cc(C(=O)NCC2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1S
|
thiol
| null |
39be956d-e3fb-4cb6-b9f1-5600d44a9505
|
add
|
Modify the molecule CN(CC(=O)NCC(O)C(N)=O)C(=O)c1ccco1 by adding a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN(CC(=O)NCC(O)C(N)=O)C(=O)c1ccco1
|
CN(C(=O)c1ccco1)C(S)C(=O)NCC(O)C(N)=O
|
thiol
| null |
ffa8755d-5a93-46a7-bd98-d6b173fa6a70
|
add
|
Modify the molecule CC(C)(C)C(CCC(N)=O)(NC(=O)c1ccc(NC(Cn2ccnc2)c2ccc(F)cc2)cc1-c1ccccc1)C(=O)[O-] by adding a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)C(CCC(N)=O)(NC(=O)c1ccc(NC(Cn2ccnc2)c2ccc(F)cc2)cc1-c1ccccc1)C(=O)[O-]
|
CC(C)(C)C(NC(=O)c1ccc(NC(Cn2ccnc2)c2ccc(F)cc2)cc1-c1ccccc1)(C(=O)[O-])C(N)CC(N)=O
|
amine
| null |
ed70fb7e-b99a-445d-a9a4-231c69e1fa8c
|
add
|
Modify the molecule COC(=O)C1=CCC(P)CC=C1[N+](=O)[O-] by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)C1=CCC(P)CC=C1[N+](=O)[O-]
|
COC(=O)C1=C(O)CC(P)CC=C1[N+](=O)[O-]
|
hydroxyl
| null |
942fb998-84fe-4f48-978a-d0f22022f63d
|
add
|
Please add a benzene ring to the molecule CCC(CC)(C[NH3+])C(=O)NCC(c1ccco1)[NH+](C)C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(CC)(C[NH3+])C(=O)NCC(c1ccco1)[NH+](C)C.
|
CCC(CC)(C[NH3+])C(=O)NCC(c1ccco1)[NH+](C)Cc1ccccc1
|
benzene
| null |
3faad370-277e-40f8-a739-f6925da77fe4
|
add
|
Modify the molecule CCC(C)NC(=O)CCNc1nnnn1C by adding a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(C)NC(=O)CCNc1nnnn1C
|
CC(CC=O)C(C)NC(=O)CCNc1nnnn1C
|
aldehyde
| null |
4ac7c1f4-83e8-4502-bd84-aa7d6010f40d
|
add
|
Please add a benzene ring to the molecule COCCC(C)NS(=O)(=O)CCO.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCCC(C)NS(=O)(=O)CCO.
|
COC(CC(C)NS(=O)(=O)CCO)c1ccccc1
|
benzene
| null |
0550d210-a4f6-4582-b331-e74228557968
|
add
|
Modify the molecule CN(c1ccccc1-c1ccc2c(c1)Nc1cc(C(=O)NCCCN3CCCC3=O)ccc1NC2=O)S(C)(=O)=O by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN(c1ccccc1-c1ccc2c(c1)Nc1cc(C(=O)NCCCN3CCCC3=O)ccc1NC2=O)S(C)(=O)=O
|
CN(c1ccccc1-c1ccc2c(c1)Nc1cc(C(=O)NCCC(c3ccccc3)N3CCCC3=O)ccc1NC2=O)S(C)(=O)=O
|
benzene
| null |
64705bf4-d504-4f8c-aaa8-9079c86aaa3d
|
add
|
Modify the molecule CCNC(=O)Nc1cccc(NC(=O)CCCOc2ccc3c(c2)CCC(=O)N3)c1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCNC(=O)Nc1cccc(NC(=O)CCCOc2ccc3c(c2)CCC(=O)N3)c1
|
CCNC(=O)Nc1cccc(NC(=O)CCC(Oc2ccc3c(c2)CCC(=O)N3)c2ccccc2)c1
|
benzene
| null |
beaeeefc-1be9-476b-959b-9f5d80300cc0
|
add
|
Modify the molecule COCCN1CCOc2cc3c(c(C)c21)C(C)C[NH2+]CC3 by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCCN1CCOc2cc3c(c(C)c21)C(C)C[NH2+]CC3
|
COCC(C(=O)O)N1CCOc2cc3c(c(C)c21)C(C)C[NH2+]CC3
|
carboxyl
| 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 |
2440bcd8-838d-4c6b-bb56-7a0311bf4b36
|
add
|
Please add a carboxyl to the molecule c1c[nH]c(-c2ccc3sccc3c2)n1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
c1c[nH]c(-c2ccc3sccc3c2)n1.
|
O=C(O)c1cc(-c2ncc[nH]2)cc2ccsc12
|
carboxyl
| null |
85020466-803f-4737-9c53-467689db0104
|
add
|
Please add a benzene ring to the molecule COc1cncc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cncc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)c1.
|
COc1cncc(-c2cc(NC3(c4ccccc4)CCN(S(C)(=O)=O)CC3)c3cnccc3c2)c1
|
benzene
| null |
0b50fd4a-5594-4706-9ee2-0f77fa9584e3
|
add
|
Please add a hydroxyl to the molecule O=C(NC1CC2CCC1[NH2+]2)c1cc2ccccc2cn1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NC1CC2CCC1[NH2+]2)c1cc2ccccc2cn1.
|
O=C(NC1CC2CCC1[NH2+]2)c1cc2cccc(O)c2cn1
|
hydroxyl
| null |
89b45a04-929a-4377-b67c-46210c36874c
|
add
|
Modify the molecule CS(=O)(=O)OCC1CCN(c2cc[nH+]cc2)CC1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CS(=O)(=O)OCC1CCN(c2cc[nH+]cc2)CC1
|
CS(=O)(=O)OC(O)C1CCN(c2cc[nH+]cc2)CC1
|
hydroxyl
| null |
40a73c6d-4236-42ff-b2ab-c3caeae1fb3b
|
add
|
Modify the molecule O=C(NC1CC(C(=O)[O-])C1)c1cncc(-c2ccc3c(c2)CCO3)c1 by adding a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NC1CC(C(=O)[O-])C1)c1cncc(-c2ccc3c(c2)CCO3)c1
|
O=CCC1(NC(=O)c2cncc(-c3ccc4c(c3)CCO4)c2)CC(C(=O)[O-])C1
|
aldehyde
| null |
99aae838-c7ef-40d4-a8a5-290439e06776
|
add
|
Modify the molecule CCOC(=O)CCCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21 by adding a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)CCCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21
|
CCOC(=O)CC(N)Cn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21
|
amine
| null |
9bad734a-d186-49e5-ab5b-3e3cb9de3136
|
add
|
Modify the molecule COc1cc([NH+]=C(N)SC)cc(OC)c1OC by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc([NH+]=C(N)SC)cc(OC)c1OC
|
COc1cc([NH+]=C(N)SC)c(-c2ccccc2)c(OC)c1OC
|
benzene
| null |
c2acb450-58d6-4c2d-a6c7-d6957fdc1936
|
add
|
Please add a hydroxyl to the molecule CCOc1ccccc1N(CCCC(=O)N(Cc1cccc(OC)c1)C(CC)C(=O)NC1CCCC1)S(C)(=O)=O.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1ccccc1N(CCCC(=O)N(Cc1cccc(OC)c1)C(CC)C(=O)NC1CCCC1)S(C)(=O)=O.
|
CCOc1ccccc1N(CCCC(=O)N(Cc1cccc(OC)c1)C(CC)C(=O)NC1CCCC1)S(=O)(=O)CO
|
hydroxyl
| null |
2be38955-1770-4759-9296-45af05404414
|
add
|
Please add a hydroxyl to the molecule COc1ccc2[nH]c(C(=O)NC(C)c3nncn3C3CCCC3)cc2c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc2[nH]c(C(=O)NC(C)c3nncn3C3CCCC3)cc2c1.
|
COc1cc2cc(C(=O)NC(C)c3nncn3C3CCCC3)[nH]c2cc1O
|
hydroxyl
| null |
61b30fcb-8eb9-4d19-b149-52fd636a0c0e
|
add
|
Please add a amine to the molecule N#Cc1ccc(NCC[NH+]2CCSCC2)c(F)c1Br.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#Cc1ccc(NCC[NH+]2CCSCC2)c(F)c1Br.
|
N#Cc1cc(N)c(NCC[NH+]2CCSCC2)c(F)c1Br
|
amine
| null |
28e31e6b-4235-422e-8942-a7d937405dd9
|
add
|
Modify the molecule O=[N+]([O-])c1cc(C2CCC(c3ccc(Cl)c([N+](=O)[O-])c3)N2c2ccc(-c3ccc(N4CCOCC4)nc3)cc2)ccc1Cl by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=[N+]([O-])c1cc(C2CCC(c3ccc(Cl)c([N+](=O)[O-])c3)N2c2ccc(-c3ccc(N4CCOCC4)nc3)cc2)ccc1Cl
|
O=[N+]([O-])c1cc(C2CCC(c3cc([N+](=O)[O-])c(Cl)cc3-c3ccccc3)N2c2ccc(-c3ccc(N4CCOCC4)nc3)cc2)ccc1Cl
|
benzene
| null |
e5f7e618-b131-438f-994f-bca58ce21d3c
|
add
|
Modify the molecule C#Cc1ccc(C(C(=O)NCCCCC)N(CC=C)C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)cc1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C#Cc1ccc(C(C(=O)NCCCCC)N(CC=C)C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
|
C#Cc1ccc(C(C(=O)NCCCCC)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(C=C)c2ccccc2)cc1
|
benzene
| null |
24845e36-fd28-459f-9737-6a11cf3cab0f
|
add
|
Please add a hydroxyl to the molecule CC(C)(O)C(c1cc(F)cc(F)c1)C1C[NH+](CCCCCc2ccc(Cl)cc2)C1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(O)C(c1cc(F)cc(F)c1)C1C[NH+](CCCCCc2ccc(Cl)cc2)C1.
|
CC(C)(O)C(c1cc(F)cc(F)c1)C1(O)C[NH+](CCCCCc2ccc(Cl)cc2)C1
|
hydroxyl
| null |
65ca5436-5c13-47e2-ba8b-7741e500f0bf
|
add
|
Modify the molecule O=C1NC(c2ccc(Cl)cc2)Nc2scc(-c3ccccc3)c21 by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C1NC(c2ccc(Cl)cc2)Nc2scc(-c3ccccc3)c21
|
O=C(O)c1sc2c(c1-c1ccccc1)C(=O)NC(c1ccc(Cl)cc1)N2
|
carboxyl
| null |
6dd6288a-b51c-48e3-a5b3-46e2f867f7b5
|
add
|
Modify the molecule CCC=CCC(C)c1cc(Cl)c(OC)c(Cl)c1 by adding a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC=CCC(C)c1cc(Cl)c(OC)c(Cl)c1
|
CCC=CCC(C)(S)c1cc(Cl)c(OC)c(Cl)c1
|
thiol
| null |
bcf0b0b9-ca76-4d8d-84e8-f3614e716f85
|
add
|
Please add a hydroxyl to the molecule Cc1ccc(C(=O)[O-])cc1NC(=O)NCCS(C)=O.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C(=O)[O-])cc1NC(=O)NCCS(C)=O.
|
Cc1ccc(C(=O)[O-])cc1NC(=O)NCC(O)S(C)=O
|
hydroxyl
| null |
6b216c74-1773-471d-b94a-13be8255635a
|
add
|
Please add a aldehyde to the molecule CCC1CC[NH+](C2CCCCC2C(C)C)CC(C)C[NH2+]1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC1CC[NH+](C2CCCCC2C(C)C)CC(C)C[NH2+]1.
|
CCC1[NH2+]CC(C)C[NH+](C2CCCCC2C(C)C)CC1CC=O
|
aldehyde
| null |
d460b671-a59c-4731-bca7-7bdab97c8f2a
|
add
|
Modify the molecule Cc1noc(C)c1CC(=O)NCC1CC(O)C[NH+]1Cc1ccccc1 by adding a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1noc(C)c1CC(=O)NCC1CC(O)C[NH+]1Cc1ccccc1
|
Cc1noc(C)c1CC(=O)NCC1C(N)C(O)C[NH+]1Cc1ccccc1
|
amine
| null |
f9aa58a5-4af2-47ca-9842-d9079b6499f2
|
add
|
Please add a hydroxyl to the molecule CCOC(=O)C1CCC(OCC[NH+]2CCN(c3nc(N)nc4c3CCc3cc(OCc5ccc(Cl)cc5)ccc3-4)CC2)C1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)C1CCC(OCC[NH+]2CCN(c3nc(N)nc4c3CCc3cc(OCc5ccc(Cl)cc5)ccc3-4)CC2)C1.
|
CCOC(=O)C1CCC(OCC[NH+]2CCN(c3nc(N)nc4c3C(O)Cc3cc(OCc5ccc(Cl)cc5)ccc3-4)CC2)C1
|
hydroxyl
| null |
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 |
0776eed4-56e7-410f-a77a-c9f52c4d0e21
|
add
|
Modify the molecule CC1CCN(c2ccc(NC(=O)C3CCN(C(=O)C=Cc4ccccc4)CC3)cc2)C1 by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CCN(c2ccc(NC(=O)C3CCN(C(=O)C=Cc4ccccc4)CC3)cc2)C1
|
O=C(O)CC1CCN(c2ccc(NC(=O)C3CCN(C(=O)C=Cc4ccccc4)CC3)cc2)C1
|
carboxyl
| null |
ddd9b0f2-95d8-49b1-9915-03c709ce5535
|
add
|
Modify the molecule C[NH+]1CCN(c2cccc(C(=O)N3CCCCCC3)n2)CC1 by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+]1CCN(c2cccc(C(=O)N3CCCCCC3)n2)CC1
|
C[NH+]1CCN(c2cccc(C(=O)N3CCCCCC3C(=O)O)n2)CC1
|
carboxyl
| null |
3a61589d-eb07-4c38-8f8d-457639859080
|
add
|
Modify the molecule CC(C)(C)S(=O)NC1c2ccc(Cl)cc2-c2cc(Cl)ccc2C1NS(=O)C(C)(C)C by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)S(=O)NC1c2ccc(Cl)cc2-c2cc(Cl)ccc2C1NS(=O)C(C)(C)C
|
CC(C)(C)S(=O)NC1c2ccc(Cl)cc2-c2cc(Cl)cc(-c3ccccc3)c2C1NS(=O)C(C)(C)C
|
benzene
| null |
a221ec69-71dd-4d67-8b43-c59996a30999
|
add
|
Please add a carboxyl to the molecule CCONC(=O)c1cnc2c(-c3ccccc3)c(C)nn2c1CC.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCONC(=O)c1cnc2c(-c3ccccc3)c(C)nn2c1CC.
|
CCONC(=O)c1c(C(=O)O)nc2c(-c3ccccc3)c(C)nn2c1CC
|
carboxyl
| null |
2098bd87-83ce-422c-8b1e-d45907851e14
|
add
|
Modify the molecule CC[NH+](C(C)CC(=O)[O-])C(C)c1ccc(Br)cc1Cl by adding a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC[NH+](C(C)CC(=O)[O-])C(C)c1ccc(Br)cc1Cl
|
CC(N)[NH+](C(C)CC(=O)[O-])C(C)c1ccc(Br)cc1Cl
|
amine
| null |
c27094fb-a4c3-4868-8d48-d1960e7d3165
|
add
|
Please add a benzene ring to the molecule CC(OCC1(c2ccccc2)CCC([NH3+])C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(OCC1(c2ccccc2)CCC([NH3+])C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
|
CC(OCC1(c2ccccc2)CCC([NH3+])C(=O)N1)c1cc(C(F)(F)F)c(-c2ccccc2)c(C(F)(F)F)c1
|
benzene
| null |
1bc8288a-a75d-44a9-89df-357f335c8a01
|
add
|
Modify the molecule Cc1ccc(N(c2ccc(-c3c4ccccc4c(N(c4ccc(C)cc4)C4C=Cc5cc(Br)ccc5C4)c4ccccc34)cc2)c2ccc3cc(C)ccc3c2)cc1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(N(c2ccc(-c3c4ccccc4c(N(c4ccc(C)cc4)C4C=Cc5cc(Br)ccc5C4)c4ccccc34)cc2)c2ccc3cc(C)ccc3c2)cc1
|
Cc1ccc(N(c2ccc(-c3c4ccccc4c(N(c4ccc(C)cc4)C4C=Cc5cc(Br)ccc5C4)c4ccccc34)cc2)c2cc3ccc(C)cc3cc2-c2ccccc2)cc1
|
benzene
| null |
7a21af6b-6524-4800-bd6e-bd8bb634cf7c
|
add
|
Please add a benzene ring to the molecule CSC(=O)NN=CC(C)(C)C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CSC(=O)NN=CC(C)(C)C.
|
CSC(=O)NN=CC(C)(C)Cc1ccccc1
|
benzene
| null |
3bb04045-041c-4730-ac9e-283ac71e5d16
|
add
|
Please add a amine to the molecule CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CCCCCCC(=O)[O-])CCc1ccccc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CCCCCCC(=O)[O-])CCc1ccccc1.
|
CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC1CC(C2)C3N)C(=O)N(CCCCCCC(=O)[O-])CCc1ccccc1
|
amine
| null |
ea10a7f9-77a0-4077-8106-bce8e24e2b4b
|
add
|
Modify the molecule CCC(O)C(C)[NH+]1CCCCCC1C by adding a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(O)C(C)[NH+]1CCCCCC1C
|
CCC(O)C(C)[NH+]1CCCCCC1(C)C#N
|
nitrile
| null |
76b0ee8a-cc8e-4df6-9b3b-a97b76e838b6
|
add
|
Please add a hydroxyl to the molecule Oc1ccc2c(COc3ccccc3Br)c[nH]c2c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Oc1ccc2c(COc3ccccc3Br)c[nH]c2c1.
|
Oc1cc(O)c2c(COc3ccccc3Br)c[nH]c2c1
|
hydroxyl
| null |
a2d63e1f-089c-4d0e-ab0e-3e71cf64d454
|
add
|
Please add a hydroxyl to the molecule COc1ccc(COc2ccc(C(CC(=O)c3ccc(OCc4ccccc4)c(OC)c3)C[N+](=O)[O-])cc2OC)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(COc2ccc(C(CC(=O)c3ccc(OCc4ccccc4)c(OC)c3)C[N+](=O)[O-])cc2OC)cc1.
|
COc1ccc(COc2ccc(C(CC(=O)c3ccc(OCc4ccccc4)c(OC)c3)C[N+](=O)[O-])cc2OCO)cc1
|
hydroxyl
| null |
18cf0c53-832d-4880-bcd5-60689c122c56
|
add
|
Modify the molecule CCC(=O)N(c1ccc(C(=O)OC)cn1)C1CCCC1c1ccc(N)cc1 by adding a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(=O)N(c1ccc(C(=O)OC)cn1)C1CCCC1c1ccc(N)cc1
|
CCC(=O)N(c1ccc(C(=O)OC)cn1)C1CCC(N)C1c1ccc(N)cc1
|
amine
| null |
9d26a063-0d92-4b5b-8aaf-60e1bf8dcd7a
|
add
|
Please add a benzene ring to the molecule Cn1cc(CC(O)COc2cccc(Cl)c2)cn1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cn1cc(CC(O)COc2cccc(Cl)c2)cn1.
|
Cn1cc(CC(O)(COc2cccc(Cl)c2)c3ccccc3)cn1
|
benzene
| null |
0d4d91c0-9316-4601-83e8-91cd03a20c7a
|
add
|
Please add a hydroxyl to the molecule CC(c1ccc(OC(F)(F)F)cc1)[NH+]1CCOC(C)(C)C1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(c1ccc(OC(F)(F)F)cc1)[NH+]1CCOC(C)(C)C1.
|
CC(c1ccc(OC(F)(F)F)cc1)[NH+]1CCOC(C)(CO)C1
|
hydroxyl
| null |
dc356a7d-01ff-4665-89f2-986b8cc4ce25
|
add
|
Please add a benzene ring to the molecule COc1ccc(NC(=O)CCCCCN2C(=O)C(=CC=Cc3ccccc3)SC2=S)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(NC(=O)CCCCCN2C(=O)C(=CC=Cc3ccccc3)SC2=S)cc1.
|
COc1ccc(NC(=O)CCCCCN2C(=O)C(=CC=Cc3cccc(-c4ccccc4)c3)SC2=S)cc1
|
benzene
| null |
26095dca-a4df-42ed-b6f0-b8cb3a960ee1
|
add
|
Modify the molecule Clc1nnc(C[NH+]2CCCC2C2CCCC2)s1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Clc1nnc(C[NH+]2CCCC2C2CCCC2)s1
|
Clc1nnc(C[NH+]2CC(c3ccccc3)CC2C2CCCC2)s1
|
benzene
| null |
3330b990-60bd-4814-8086-72bc24433926
|
add
|
Please add a amine to the molecule CC[NH2+]C(C)CC(=O)Cc1ccc(F)c(Cl)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC[NH2+]C(C)CC(=O)Cc1ccc(F)c(Cl)c1.
|
CC[NH2+]C(C)CC(=O)Cc1ccc(F)c(Cl)c1N
|
amine
| null |
28950847-641d-45c8-819a-7ea0d9c4d0e7
|
add
|
Please add a benzene ring to the molecule Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CC3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)cc2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CC3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)cc2)cc1.
|
Cc1ccc(-n2nc(C(C)(C)Cc3ccccc3)cc2NC(=O)Nc2ccc(CC3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)cc2)cc1
|
benzene
| null |
0762b297-f847-4d34-a366-ade950ff6440
|
add
|
Please add a benzene ring to the molecule Cc1ccc(NC(=O)c2cncc(Nc3ccccc3C#N)c2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(NC(=O)c2cncc(Nc3ccccc3C#N)c2)cc1.
|
Cc1ccc(NC(=O)c2cncc(Nc3c(C#N)cccc3-c3ccccc3)c2)cc1
|
benzene
| null |
4d31b336-3784-4d92-9a45-7a1ab2bec014
|
add
|
Please add a amine to the molecule C[NH+]=C(NCc1cccc(OC(F)F)c1)NCc1cc(C(C)C)no1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+]=C(NCc1cccc(OC(F)F)c1)NCc1cc(C(C)C)no1.
|
C[NH+]=C(NCc1cccc(OC(F)F)c1)NCc1cc(C(C)CN)no1
|
amine
| null |
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 |
98c55731-3fcb-4262-9582-9a9a472aa14d
|
add
|
Modify the molecule O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)NC(Cc1ccccc1)C(=O)Nc1ccc(N(CCc2nn[n-]n2)C(=O)[O-])cc1 by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)NC(Cc1ccccc1)C(=O)Nc1ccc(N(CCc2nn[n-]n2)C(=O)[O-])cc1
|
O=C(C=Cc1cc(Cl)cc(C(=O)O)c1-n1cnnn1)NC(Cc1ccccc1)C(=O)Nc1ccc(N(CCc2nn[n-]n2)C(=O)[O-])cc1
|
carboxyl
| null |
1d666bb2-9687-4630-b48c-87861060cf33
|
add
|
Modify the molecule Cc1cccc(C(=O)Nc2cccc(NC(=O)CCNC(=O)C3CC[NH+](CC(=O)Nc4cccc(C(=O)N5CCCC(C)C5)c4C)CC3)c2)c1 by adding a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cccc(C(=O)Nc2cccc(NC(=O)CCNC(=O)C3CC[NH+](CC(=O)Nc4cccc(C(=O)N5CCCC(C)C5)c4C)CC3)c2)c1
|
Cc1cccc(C(=O)Nc2cccc(NC(=O)CCNC(=O)C3CC[NH+](CC(=O)Nc4cccc(C(=O)N5CCCC(C)C5)c4C)CC3S)c1
|
thiol
| null |
f286693b-1a66-4433-8beb-e2663074f7c2
|
add
|
Modify the molecule CC(O)c1cc(F)ccc1OC1CCOC2(CCSC2)C1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(O)c1cc(F)ccc1OC1CCOC2(CCSC2)C1
|
CC(O)c1cc(F)cc(O)c1OC1CCOC2(CCSC2)C1
|
hydroxyl
| null |
43b5fa74-4712-494c-8f3a-a38163520521
|
add
|
Please add a hydroxyl to the molecule COc1ccc(-c2nc(NCc3ccccn3)nc3nn(C)c(N)c23)c(F)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(-c2nc(NCc3ccccn3)nc3nn(C)c(N)c23)c(F)c1.
|
COc1ccc(-c2nc(NCc3ccccn3)nc3nn(CO)c(N)c23)c(F)c1
|
hydroxyl
| null |
a7aa3c54-d682-4ec8-82c3-0806843c2728
|
add
|
Please add a benzene ring to the molecule COc1ccc(CN(C(=[NH+]C(=O)c2ccnc(Cl)c2)SC)c2ccc(F)c(C(F)(F)F)c2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(CN(C(=[NH+]C(=O)c2ccnc(Cl)c2)SC)c2ccc(F)c(C(F)(F)F)c2)cc1.
|
COc1ccc(CN(C(=[NH+]C(=O)c2ccnc(Cl)c2)SC)c2cc(-c3ccccc3)c(F)c(C(F)(F)F)c2)cc1
|
benzene
| null |
92563644-e010-4b6b-8b7c-19bea2b2971e
|
add
|
Modify the molecule Cc1ccc(O)c(SCC(O)c2ccccc2)n1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(O)c(SCC(O)c2ccccc2)n1
|
Cc1ccc(O)c(SCC(O)(c2ccccc2)c2ccccc2)n1
|
benzene
| null |
a28e9448-d640-4978-ac03-21272e2b168b
|
add
|
Modify the molecule CCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1NC(=O)C=Cc1cccc(F)c1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1NC(=O)C=Cc1cccc(F)c1
|
CCOC(=O)c1c(-c2cc([N+](=O)[O-])ccc2O)csc1NC(=O)C=Cc1cccc(F)c1
|
hydroxyl
| null |
9e84531d-e325-49ef-aff1-f13b85dab988
|
add
|
Modify the molecule Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)NC3CCC[NH2+]C3)CC2)c1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)NC3CCC[NH2+]C3)CC2)c1
|
Cc1cc(S(=O)(=O)N2CCN(C(=O)NC3CCC[NH2+]C3)CC2)c(C)cc1-c1ccccc1
|
benzene
| null |
f010fd4c-73e5-48c5-a63b-1da270bd62db
|
add
|
Please add a carboxyl to the molecule CCC[NH2+]C(c1cccc(Cl)c1)c1ccncc1Cl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC[NH2+]C(c1cccc(Cl)c1)c1ccncc1Cl.
|
O=C(O)CCC[NH2+]C(c1cccc(Cl)c1)c1ccncc1Cl
|
carboxyl
| null |
09b27c64-7085-4c85-a4ec-6b11fde99dde
|
add
|
Please add a benzene ring to the molecule CCCCC1(C2CC(=O)N(c3cc(F)ccc3F)C2=O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCC1(C2CC(=O)N(c3cc(F)ccc3F)C2=O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O.
|
CCCCC1(C2C(=O)N(c3cc(F)ccc3F)C(=O)C2c2ccccc2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
|
benzene
| null |
97c068ba-c3bf-4bf0-ad02-976d81917549
|
add
|
Please add a benzene ring to the molecule CCOC(=O)c1c(C)[nH]c(C(=O)N2CC[NH+](Cc3ccc(OC)cc3)CC2)c1C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)c1c(C)[nH]c(C(=O)N2CC[NH+](Cc3ccc(OC)cc3)CC2)c1C.
|
CCOC(=O)c1c(C)[nH]c(C(=O)N2CC[NH+](C(c3ccccc3)c3ccc(OC)cc3)CC2)c1C
|
benzene
| null |
54f32cc7-d9d2-4dd1-ba4a-2f293f6d3c15
|
add
|
Modify the molecule Cc1noc(C2COCC[NH+]2CCC2CCCC(C)C2)n1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1noc(C2COCC[NH+]2CCC2CCCC(C)C2)n1
|
Cc1noc(C2COCC[NH+]2CCC2CC(C)CC(c3ccccc3)C2)n1
|
benzene
| null |
ad045e51-5437-4c70-9b9f-13740535dcc7
|
add
|
Modify the molecule COCC(=O)Cc1nnn(C)n1 by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCC(=O)Cc1nnn(C)n1
|
COCC(=O)Cc1nnn(CC(=O)O)n1
|
carboxyl
| null |
87d35ec8-693f-49d4-b25f-d4deedeaf3e9
|
add
|
Modify the molecule CN(C(=O)C[NH+]1CCN(Cc2ccccn2)CC1)C1(C#N)CCCCC1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN(C(=O)C[NH+]1CCN(Cc2ccccn2)CC1)C1(C#N)CCCCC1
|
CN(C(=O)C[NH+]1CCN(Cc2ccccn2)C(c3ccccc3)C1)C1(C#N)CCCCC1
|
benzene
| null |
8c860147-250d-4df1-95d7-ac6136cfe875
|
add
|
Modify the molecule COc1ccc(-c2nc(NCc3ccccc3Cl)n(C(=O)c3ccccc3OC)n2)cc1 by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(-c2nc(NCc3ccccc3Cl)n(C(=O)c3ccccc3OC)n2)cc1
|
COc1ccccc1C(=O)n1nc(-c2ccc(OCC(=O)O)cc2)nc1NCc1ccccc1Cl
|
carboxyl
| null |
28a7c94d-5bc7-4523-9d4a-e6c34cf464ff
|
add
|
Please add a hydroxyl to the molecule COc1c(C2=CCc3cc(NS(C)(=O)=O)ccc3O2)cc(-c2cccnc2OCc2ccccc2)cc1C(C)(C)C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1c(C2=CCc3cc(NS(C)(=O)=O)ccc3O2)cc(-c2cccnc2OCc2ccccc2)cc1C(C)(C)C.
|
COc1c(C2=CCc3cc(NS(C)(=O)=O)ccc3O2)cc(-c2cccnc2OCc2ccccc2)cc1C(C)(C)CO
|
hydroxyl
| null |
447a6e72-94ab-46b2-ad90-3f56747dd4b8
|
add
|
Modify the molecule Cc1cnc(C[NH2+]CC2CCCOC2)cn1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cnc(C[NH2+]CC2CCCOC2)cn1
|
OCc1cnc(C[NH2+]CC2CCCOC2)cn1
|
hydroxyl
| null |
ecc98fda-01e7-4b79-99e4-2263f669f43e
|
add
|
Modify the molecule CC(C)([NH3+])CC(P(=O)([O-])[O-])P(=O)([O-])[O-] by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)([NH3+])CC(P(=O)([O-])[O-])P(=O)([O-])[O-]
|
CC(C)([NH3+])C(c1ccccc1)C(P(=O)([O-])[O-])P(=O)([O-])[O-]
|
benzene
| null |
150ba75f-d4e7-49a8-aed3-0fed3435bed4
|
add
|
Modify the molecule CCCc1nc2c(n1-c1cc(C)ccc1OC)CC[NH2+]C2 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCc1nc2c(n1-c1cc(C)ccc1OC)CC[NH2+]C2
|
CCCc1nc2c(n1-c1cc(C)ccc1OC)C(O)C[NH2+]C2
|
hydroxyl
| null |
f3cacd95-4f45-458e-9065-6bc57033b300
|
add
|
Please add a hydroxyl to the molecule Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)c2ccc(C)c(Cl)c2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)c2ccc(C)c(Cl)c2)cc1.
|
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2CO)c2ccc(C)c(Cl)c2)cc1
|
hydroxyl
| null |
8f02c59a-f823-41bd-a969-c08dec9aec83
|
add
|
Please add a hydroxyl to the molecule CCOC(=O)CCNc1nc2ccc(Cl)cc2s1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)CCNc1nc2ccc(Cl)cc2s1.
|
CCOC(=O)C(O)CNc1nc2ccc(Cl)cc2s1
|
hydroxyl
| null |
a00e51a4-f8b0-47cb-80ca-89fb77f6c52a
|
add
|
Please add a nitrile to the molecule COCCNC(=O)CS(=O)(=O)C1CN(S(=O)(=O)c2ccccc2C(F)(F)F)C1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCCNC(=O)CS(=O)(=O)C1CN(S(=O)(=O)c2ccccc2C(F)(F)F)C1.
|
COCCNC(=O)CS(=O)(=O)C1CN(S(=O)(=O)c2c(C#N)cccc2C(F)(F)F)C1
|
nitrile
| null |
f33f0fcb-0b87-410f-b4c9-c9fe6c4068a8
|
add
|
Modify the molecule COc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCCN4S(C)(=O)=O)CC2)cc1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCCN4S(C)(=O)=O)CC2)cc1
|
COc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCCN4S(C)(=O)=O)CC2c2ccccc2)cc1
|
benzene
| null |
4accf23e-1bff-4a0b-970b-611bc576e949
|
add
|
Please add a benzene ring to the molecule O=C([O-])Cc1cn(Cc2ccno2)c2ccccc12.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C([O-])Cc1cn(Cc2ccno2)c2ccccc12.
|
O=C([O-])Cc1cn(C(c2ccccc2)c2ccno2)c2ccccc12
|
benzene
| null |
9924ec76-f12f-4009-a071-8361fceafbf3
|
add
|
Please add a benzene ring to the molecule CCCCC(NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)[NH2+]C)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(C(N)=O)C(C)C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCC(NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)[NH2+]C)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(C(N)=O)C(C)C.
|
CCCCC(NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)([NH2+]C)c1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(C(N)=O)C(C)C
|
benzene
| null |
8d2dffa4-3ea6-40b9-a34d-a549bf1b7144
|
add
|
Please add a carboxyl to the molecule CC(C)Oc1cccc(C(Cl)Cc2ccccc2F)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)Oc1cccc(C(Cl)Cc2ccccc2F)c1.
|
CC(C)Oc1ccc(C(=O)O)c(C(Cl)Cc2ccccc2F)c1
|
carboxyl
| null |
b24383b0-c6e9-4a1e-bd7a-b3de274430a2
|
add
|
Modify the molecule COc1ccc(C=CC(=O)OC2CCC34CC35CCC36C(C)C(CCC=C(C)C)C3CCC6(C)C5CCC4C2(C)C)cc1OC by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(C=CC(=O)OC2CCC34CC35CCC36C(C)C(CCC=C(C)C)C3CCC6(C)C5CCC4C2(C)C)cc1OC
|
COc1ccc(C=CC(=O)OC2CCC34CC35CCC36C(C)C(CCC=C(C)C)(c7ccccc7)C3CCC6(C)C5CCC4C2(C)C)cc1OC
|
benzene
| null |
2ca07fcf-5688-47ed-bc31-be8dfac4b58d
|
add
|
Please add a hydroxyl to the molecule CCc1ccc(NC(=O)c2ccncc2)c(C(=O)[O-])c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1ccc(NC(=O)c2ccncc2)c(C(=O)[O-])c1.
|
CCc1ccc(NC(=O)c2ccncc2)c(C(=O)[O-])c1O
|
hydroxyl
| null |
69c1b856-75dd-48c4-917e-22d879b2706d
|
add
|
Please add a benzene ring to the molecule Cc1cc(Cl)ccc1SC(N)=S.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(Cl)ccc1SC(N)=S.
|
NC(=S)Sc1ccc(Cl)cc1Cc1ccccc1
|
benzene
| null |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.