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 |
|---|---|---|---|---|---|---|
0e62632c-6cfd-41ef-a682-2a42e2eefa4a
|
add
|
Modify the molecule CCCCCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(CC)cc1 by adding a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(CC)cc1
|
CCCCCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(CCS)cc1
|
thiol
| null |
b0be3b70-fe89-4b3c-8d84-6cb39ea3e59c
|
add
|
Modify the molecule [NH3+]C1CCC(c2c(F)cc3c(=O)c4c(=O)[nH]sc4n(-c4ccc(F)cc4)c3c2Cl)CC1 by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
[NH3+]C1CCC(c2c(F)cc3c(=O)c4c(=O)[nH]sc4n(-c4ccc(F)cc4)c3c2Cl)CC1
|
[NH3+]C1CCC(c2c(F)cc3c(=O)c4c(=O)[nH]sc4n(-c4ccc(F)c(C(=O)O)c4)c3c2Cl)CC1
|
carboxyl
| null |
5ef78257-9341-458b-b6ba-5340410dcb06
|
add
|
Please add a hydroxyl to the molecule COc1ccc(C(=O)CSc2[nH+]cc(CO)n2Cc2ccccc2C(F)(F)F)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(C(=O)CSc2[nH+]cc(CO)n2Cc2ccccc2C(F)(F)F)cc1.
|
COc1ccc(C(=O)CSc2[nH+]cc(CO)n2Cc2ccccc2C(F)(F)F)cc1O
|
hydroxyl
| null |
79982c89-f6f0-4c22-8c94-c45a27ee200b
|
add
|
Please add a thiol to the molecule CCOO[Si](CCC[P+](CC)(CC)CC)(OOCC)OOCC.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOO[Si](CCC[P+](CC)(CC)CC)(OOCC)OOCC.
|
CCOO[Si](CC(S)C[P+](CC)(CC)CC)(OOCC)OOCC
|
thiol
| null |
eafa46bd-c2d5-46f9-b82d-f6303e4cc737
|
add
|
Please add a benzene ring to the molecule CC(C)CC([NH2+]C=C(C#N)C(=O)N1CCN(CC[NH3+])CC1)C(=O)[O-].
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)CC([NH2+]C=C(C#N)C(=O)N1CCN(CC[NH3+])CC1)C(=O)[O-].
|
CC(C)CC([NH2+]C=C(C#N)C(=O)N1CCN(CC[NH3+])C(c2ccccc2)C1)C(=O)[O-]
|
benzene
| null |
a0802ed1-b616-459c-a449-97e7f81fb0bb
|
add
|
Please add a benzene ring to the molecule CC(C)(CO)Nc1ccc2[nH]c(=O)[nH]c2c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(CO)Nc1ccc2[nH]c(=O)[nH]c2c1.
|
CC(C)(CO)Nc1cc2[nH]c(=O)[nH]c2cc1-c1ccccc1
|
benzene
| null |
7d5a1fb0-24f9-498f-8197-3c8a0edaa607
|
add
|
Modify the molecule C[NH2+]C(C)C(=O)NC1CCCC1n1ccnc1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH2+]C(C)C(=O)NC1CCCC1n1ccnc1
|
C[NH2+]C(C)C(=O)NC1C(O)CCC1n1ccnc1
|
hydroxyl
| null |
294cfd46-09d5-43a3-94ca-24c2d1bf2d7b
|
add
|
Modify the molecule CCCCCC(=O)OCC(C(=O)OC1CC2C3OC3C(C1)[NH+]2C)c1ccccc1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCC(=O)OCC(C(=O)OC1CC2C3OC3C(C1)[NH+]2C)c1ccccc1
|
CCCCCC(=O)OC(c1ccccc1)C(C(=O)OC1CC2C3OC3C(C1)[NH+]2C)c1ccccc1
|
benzene
| null |
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 |
0746d35d-3bea-4922-8325-c92175d20ccf
|
add
|
Please add a carboxyl to the molecule CCc1ccc(OC(F)(F)F)cc1C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1ccc(OC(F)(F)F)cc1C.
|
Cc1cc(OC(F)(F)F)ccc1CCC(=O)O
|
carboxyl
| null |
cdf256a9-9f22-4124-92a4-896652c22f44
|
add
|
Please add a hydroxyl to the molecule O=C(COC(=O)C(NC(=O)c1ccco1)c1ccccc1)Nc1cccc(C(=O)NC2CC2)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(COC(=O)C(NC(=O)c1ccco1)c1ccccc1)Nc1cccc(C(=O)NC2CC2)c1.
|
O=C(COC(=O)C(NC(=O)c1ccco1)c1cccc(O)c1)Nc1cccc(C(=O)NC2CC2)c1
|
hydroxyl
| null |
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 |
84037d87-2c06-4f71-9256-83dc71426962
|
add
|
Modify the molecule CC[NH2+]C1CCC(C(C)C)CC1Sc1cc(C)cc(C)n1 by adding a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC[NH2+]C1CCC(C(C)C)CC1Sc1cc(C)cc(C)n1
|
CC[NH2+]C1(C#N)CCC(C(C)C)CC1Sc1cc(C)cc(C)n1
|
nitrile
| null |
6b497037-bea0-49da-b8e6-a8f25e700dd6
|
add
|
Please add a nitrile to the molecule Cc1cc(CNC(=O)Cn2c(C)cc(S(=O)(=O)CC3CCC3)c(N)c2=O)c(C)nc1C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(CNC(=O)Cn2c(C)cc(S(=O)(=O)CC3CCC3)c(N)c2=O)c(C)nc1C.
|
Cc1cc(CNC(=O)Cn2c(C)cc(S(=O)(=O)CC3(C#N)CCC3)c(N)c2=O)c(C)nc1C
|
nitrile
| null |
f2bbbd23-2376-4825-9013-087b39de4b12
|
add
|
Please add a benzene ring to the molecule O=C(CCc1ccc(F)cc1)N1CCC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(CCc1ccc(F)cc1)N1CCC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CC1.
|
O=C(CCc1ccc(F)cc1-c1ccccc1)N1CCC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CC1
|
benzene
| null |
602e7e85-24cc-440d-81ca-907f9596c519
|
add
|
Please add a aldehyde to the molecule CC[NH+](CC1(CS)CCCCCC1)C1CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC[NH+](CC1(CS)CCCCCC1)C1CC1.
|
CC[NH+](CC1(CS)CCCCCC1CC=O)C1CC1
|
aldehyde
| null |
cce400af-726e-4f3f-bbd1-cbd8f5af528d
|
add
|
Modify the molecule CC1CN(C(=O)CCc2ccsc2)CC(C(=O)[O-])O1 by adding a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CN(C(=O)CCc2ccsc2)CC(C(=O)[O-])O1
|
NCC1CN(C(=O)CCc2ccsc2)CC(C(=O)[O-])O1
|
amine
| null |
485a37af-bee3-4492-8fc3-c9ce65be1b32
|
add
|
Please add a hydroxyl to the molecule COc1cc(OC)c(S(=O)(=O)N(C)CC(O)CO)cc1-c1ccnn1-c1ccccc1Cl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(OC)c(S(=O)(=O)N(C)CC(O)CO)cc1-c1ccnn1-c1ccccc1Cl.
|
COc1cc(OC)c(S(=O)(=O)N(C)CC(O)CO)cc1-c1cc(O)nn1-c1ccccc1Cl
|
hydroxyl
| null |
a58afda5-7171-4335-b2af-5b0f8558b759
|
add
|
Modify the molecule CCOC(=O)c1ccc(Oc2coc3c(C[NH+]4CCN(c5ccc(OC)cc5)CC4)c(=O)ccc-3c2O)cc1 by adding a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)c1ccc(Oc2coc3c(C[NH+]4CCN(c5ccc(OC)cc5)CC4)c(=O)ccc-3c2O)cc1
|
COc1ccc(N2CC[NH+](Cc3c4occ(Oc5ccc(C(=O)OC(C)N)cc5)c(O)c-4ccc3=O)CC2)cc1
|
amine
| null |
276953c7-a621-477e-9161-8cff76f1cb52
|
add
|
Modify the molecule Cc1ccc(CN(C)C2(C[NH3+])CC(C)(C)CC2C)o1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(CN(C)C2(C[NH3+])CC(C)(C)CC2C)o1
|
Cc1ccc(CN(C)C2(C[NH3+])CC(C)(C)C(O)C2C)o1
|
hydroxyl
| null |
1b3c3961-1d02-4fa5-b655-bb24d270a7ba
|
add
|
Please add a hydroxyl to the molecule Cc1cccc(CNc2cc(C(=O)Nc3cccc(C)c3C)ccn2)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cccc(CNc2cc(C(=O)Nc3cccc(C)c3C)ccn2)c1.
|
Cc1cccc(C(O)Nc2cc(C(=O)Nc3cccc(C)c3C)ccn2)c1
|
hydroxyl
| 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 |
c180fa89-266d-4306-86ba-7c11c469c68a
|
add
|
Please add a carboxyl to the molecule CC(C)COc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC(C)c2ccccc2)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)COc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC(C)c2ccccc2)c1.
|
CC(C)COc1cc(C(=O)NC(=S)Nc2ccccc2C(=O)NC(C)c2ccccc2)ccc1C(=O)O
|
carboxyl
| null |
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 |
0657bf57-16a0-42ce-b2c1-f2fbe76254f8
|
add
|
Modify the molecule CCCCn1c([O-])c2n(c1=O)C(c1ccccc1OC)c1[nH]c3ccccc3c1C2 by adding a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCn1c([O-])c2n(c1=O)C(c1ccccc1OC)c1[nH]c3ccccc3c1C2
|
CCCCn1c([O-])c2n(c1=O)C(c1ccccc1OC)c1[nH]c3c(CC=O)cccc3c1C2
|
aldehyde
| null |
f6c1f44b-2678-448f-a43c-fa4a30340688
|
add
|
Modify the molecule CCC(CC)NC(=O)COC(=O)c1c[nH+]c(SC)n1-c1ccccc1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(CC)NC(=O)COC(=O)c1c[nH+]c(SC)n1-c1ccccc1
|
CCC(O)(CC)NC(=O)COC(=O)c1c[nH+]c(SC)n1-c1ccccc1
|
hydroxyl
| null |
6ccf9d60-079d-4264-ac68-d0de245422f5
|
add
|
Please add a amine to the molecule CCc1cc([N+](=O)[O-])c(C(C)CO)cc1Sc1ccccc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1cc([N+](=O)[O-])c(C(C)CO)cc1Sc1ccccc1.
|
CCc1cc([N+](=O)[O-])c(C(C)C(N)O)cc1Sc1ccccc1
|
amine
| null |
bc3bbaf8-0e32-4860-b888-357ba40a6414
|
add
|
Please add a benzene ring to the molecule Cc1noc(C)c1S(=O)(=O)NCCn1cnc(-c2ccccc2)cc1=O.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1noc(C)c1S(=O)(=O)NCCn1cnc(-c2ccccc2)cc1=O.
|
Cc1noc(C)c1S(=O)(=O)NCCn1cnc(-c2cccc(-c3ccccc3)c2)cc1=O
|
benzene
| null |
9bd3fa74-7e86-4a13-8c49-594c0a47b423
|
add
|
Please add a hydroxyl to the molecule c1[nH]cc2c1C1CCCC2CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
c1[nH]cc2c1C1CCCC2CC1.
|
OC1CCC2CCC1c1c[nH]cc12
|
hydroxyl
| null |
36e29e79-383b-402d-85df-ef06eaf7ff17
|
add
|
Please add a amine to the molecule Cc1cccc(N2CCN(c3ncnc(Sc4cccc5cccnc45)c3N)CC2)c1C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cccc(N2CCN(c3ncnc(Sc4cccc5cccnc45)c3N)CC2)c1C.
|
Cc1cccc(N2CCN(c3ncnc(Sc4cccc5cccnc45)c3N)CC2)c1CN
|
amine
| null |
d63e55b3-05e3-43ff-aad7-8cca405788c2
|
add
|
Modify the molecule CCNC(=O)C(=N)C1CN(C(C)c2cc(C)c(OCC3CC3)cn2)C(=O)C12C=C2 by adding a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCNC(=O)C(=N)C1CN(C(C)c2cc(C)c(OCC3CC3)cn2)C(=O)C12C=C2
|
CCNC(=O)C(=N)C1CN(C(C)c2cc(C)c(OCC3CC3)cn2)C(=O)C12C=C2N
|
amine
| null |
d8551743-dcd8-4a24-82dc-6ffbc7166494
|
add
|
Please add a hydroxyl to the molecule COP(=O)(OC)C(=C[N+](=O)[O-])C(C)C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COP(=O)(OC)C(=C[N+](=O)[O-])C(C)C.
|
COP(=O)(OC)C(=C(O)[N+](=O)[O-])C(C)C
|
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 |
e617313d-ce15-4e50-ab44-4e7be1d68d66
|
add
|
Please add a benzene ring to the molecule C=C(C)c1ccnc(C(=C)C)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=C(C)c1ccnc(C(=C)C)c1.
|
C=C(C)c1ccnc(C(C)=Cc2ccccc2)c1
|
benzene
| null |
b7bc8ed4-dbff-4bf3-8a70-998a4b2f36bb
|
add
|
Please add a benzene ring to the molecule [NH3+]CCN(CCOc1ccccc1F)CCc1ccccc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
[NH3+]CCN(CCOc1ccccc1F)CCc1ccccc1.
|
[NH3+]CCN(CCOc1ccccc1F)CCc1cccc(-c2ccccc2)c1
|
benzene
| null |
92f18bc8-8757-42bf-a568-e75fda80ef45
|
add
|
Modify the molecule O=C(CCCCCn1ccc(=O)cc1)N1CCC[NH2+]CC1 by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(CCCCCn1ccc(=O)cc1)N1CCC[NH2+]CC1
|
O=C(O)C1C[NH2+]CCCN1C(=O)CCCCCn1ccc(=O)cc1
|
carboxyl
| null |
7c291329-efe4-4c1e-a72b-f194b0b44fb0
|
add
|
Modify the molecule COc1ccc(C(=O)N(CC(=O)Nc2nc(CC(=O)NCCc3ccccn3)cs2)C(C)C)cc1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(C(=O)N(CC(=O)Nc2nc(CC(=O)NCCc3ccccn3)cs2)C(C)C)cc1
|
COc1ccc(C(=O)N(CC(=O)Nc2nc(CC(=O)NCCc3ccccn3)cs2)C(C)C)c(O)c1
|
hydroxyl
| null |
f10d801d-9afb-4eee-ba4d-030a047917fd
|
add
|
Please add a hydroxyl to the molecule CCNC(=O)c1cccc(NC(=O)c2cccn2C)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCNC(=O)c1cccc(NC(=O)c2cccn2C)c1.
|
CCNC(=O)c1cc(O)cc(NC(=O)c2cccn2C)c1
|
hydroxyl
| null |
d3d695da-2428-4e54-9071-e2d9c4f49233
|
add
|
Modify the molecule CC1CCC([NH2+]Cc2cc(Cl)cc(Cl)c2O)C(C)C1 by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CCC([NH2+]Cc2cc(Cl)cc(Cl)c2O)C(C)C1
|
CC1CCC([NH2+]Cc2cc(Cl)c(C(=O)O)c(Cl)c2O)C(C)C1
|
carboxyl
| null |
01b35f2f-bc25-419a-bdc8-b0f21e15adb0
|
add
|
Modify the molecule CCC1CCCCN1C(=O)C1(C(=O)N(CC)Cc2ccccc2)CC1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC1CCCCN1C(=O)C1(C(=O)N(CC)Cc2ccccc2)CC1
|
CCC1CCCCN1C(=O)C1(C(=O)N(CC)Cc2ccccc2-c2ccccc2)CC1
|
benzene
| null |
897549b3-3ee7-49f3-94e0-b40a5494905a
|
add
|
Please add a aldehyde to the molecule CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N(CC(=O)CNS(=O)(=O)c1ccc2oc3ccccc3c2c1)Cc1ccncc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N(CC(=O)CNS(=O)(=O)c1ccc2oc3ccccc3c2c1)Cc1ccncc1.
|
CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N(CC(=O)CNS(=O)(=O)c1ccc2oc3ccccc3c2c1)Cc1ccnc(CC=O)c1
|
aldehyde
| null |
2bafeca8-da8b-40e5-b4db-3f8a4a61d00e
|
add
|
Modify the molecule Cc1ccc(C(C)[NH2+]CC(=O)NC2CC2)cc1[N+](=O)[O-] by adding a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C(C)[NH2+]CC(=O)NC2CC2)cc1[N+](=O)[O-]
|
Cc1ccc(C(C)[NH2+]CC(=O)NC2CC2CC=O)cc1[N+](=O)[O-]
|
aldehyde
| null |
6d2142dc-9fb0-427d-b26d-00b20bb27010
|
add
|
Please add a benzene ring to the molecule CC(NC(=O)C(C)(COC=O)c1cc(-c2ccccc2)on1)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(NC(=O)C(C)(COC=O)c1cc(-c2ccccc2)on1)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1.
|
CC(NC(=O)C(C)(COC(=O)c1ccccc1)c1cc(-c2ccccc2)on1)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1
|
benzene
| null |
d9540c81-e668-4765-82c8-6469240f9e26
|
add
|
Please add a benzene ring to the molecule Cc1ccc(C([NH3+])c2ccc(C(C)C)cc2)c(Br)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C([NH3+])c2ccc(C(C)C)cc2)c(Br)c1.
|
Cc1cc(Br)c(C([NH3+])c2ccc(C(C)C)cc2)c(-c2ccccc2)c1
|
benzene
| null |
25ea5301-70d9-4dff-b1a8-f6ed2de7c5df
|
add
|
Please add a carboxyl to the molecule CC[NH+]1CCN(c2ccccc2NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC[NH+]1CCN(c2ccccc2NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)CC1.
|
CC[NH+]1CCN(c2ccccc2NC(=O)c2cc([N+](=O)[O-])c(N3CCCCC3)cc2C(=O)O)CC1
|
carboxyl
| null |
468136d8-bd6c-45e4-a948-f0e87f4e1b79
|
add
|
Modify the molecule Nc1cccc(C#Cc2cncc(NC(=O)[O-])c2)c1 by adding a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Nc1cccc(C#Cc2cncc(NC(=O)[O-])c2)c1
|
Nc1cc(N)cc(C#Cc2cncc(NC(=O)[O-])c2)c1
|
amine
| null |
f6425695-de25-484e-9d9a-1129dcee72ee
|
add
|
Please add a aldehyde to the molecule C=CCOC(=O)N1CCN(c2ccccc2)CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CCOC(=O)N1CCN(c2ccccc2)CC1.
|
C=CC(CC=O)OC(=O)N1CCN(c2ccccc2)CC1
|
aldehyde
| null |
98be3ab5-7ee4-44e2-bfb9-aec81ed351a0
|
add
|
Please add a carboxyl to the molecule CCCC1CC1NS(=O)(=O)Cc1ccccc1C#N.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCC1CC1NS(=O)(=O)Cc1ccccc1C#N.
|
CCCC1CC1(NS(=O)(=O)Cc1ccccc1C#N)C(=O)O
|
carboxyl
| null |
a5b10104-3cb6-4e52-b7f2-cf136ccdb9b3
|
add
|
Please add a benzene ring to the molecule Cc1ccc(C2([NH3+])COC2)cc1C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C2([NH3+])COC2)cc1C.
|
Cc1ccc(C2([NH3+])COC2)cc1Cc1ccccc1
|
benzene
| null |
7c19be2c-f64a-4b57-bea0-42c4f23fdd5b
|
add
|
Modify the molecule CC(C)CCC(O[Si]CC[Si]OC(CCC(C)C)C(C)C)C(C)C by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)CCC(O[Si]CC[Si]OC(CCC(C)C)C(C)C)C(C)C
|
CC(C)CCC(O[Si]CC[Si]OC(CC(C(=O)O)C(C)C)C(C)C)C(C)C
|
carboxyl
| null |
5410f117-be5f-4dc7-a6b1-f015fcaf3ed3
|
add
|
Modify the molecule Cc1c(N=Cc2ccc(-c3ccc(Br)cc3C(=O)[O-])o2)c(=O)n(-c2ccccc2)n1C by adding a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1c(N=Cc2ccc(-c3ccc(Br)cc3C(=O)[O-])o2)c(=O)n(-c2ccccc2)n1C
|
Cc1c(N=Cc2ccc(-c3ccc(Br)cc3C(=O)[O-])o2)c(=O)n(-c2cccc(N)c2)n1C
|
amine
| null |
7d6edca7-4c3d-40d1-b67e-65fcb37ae54a
|
add
|
Modify the molecule NNC(=O)c1occc1C[NH+]1CCc2ccccc2C1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NNC(=O)c1occc1C[NH+]1CCc2ccccc2C1
|
NNC(=O)c1occ(-c2ccccc2)c1C[NH+]1CCc2ccccc2C1
|
benzene
| null |
89597c3a-feaf-43cc-ad10-9c63ab211f05
|
add
|
Modify the molecule ClC(Cc1nc2ccccc2o1)C1CCCO1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
ClC(Cc1nc2ccccc2o1)C1CCCO1
|
OC1CCC(C(Cl)Cc2nc3ccccc3o2)O1
|
hydroxyl
| null |
af0e79e2-a565-44e7-b042-a7fa8057901e
|
add
|
Please add a benzene ring to the molecule CCC#CCCC(=O)OCC.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC#CCCC(=O)OCC.
|
CCC#CCCC(=O)OC(C)c1ccccc1
|
benzene
| null |
b4d8d5c8-fae7-41b7-9ff2-1faa4c35b5f9
|
add
|
Please add a benzene ring to the molecule O=C([O-])CCc1cc(-c2ccccc2)ccc1Cl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C([O-])CCc1cc(-c2ccccc2)ccc1Cl.
|
O=C([O-])C(Cc1cc(-c2ccccc2)ccc1Cl)c1ccccc1
|
benzene
| null |
05da71dd-25eb-4932-8e85-831d41862dbb
|
add
|
Please add a aldehyde to the molecule CCCCCC(=O)NCC(C)(O)C[NH+]1CCOCC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCC(=O)NCC(C)(O)C[NH+]1CCOCC1.
|
CCCCCC(=O)NCC(C)(O)C[NH+]1CCOC(CC=O)C1
|
aldehyde
| null |
b4fbac32-e31d-4def-90dd-ed319a6b423b
|
add
|
Please add a benzene ring to the molecule CC[NH+]=C(NC1C2CCOC2C12CCCC2)N1CCC2(CCC2)C1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC[NH+]=C(NC1C2CCOC2C12CCCC2)N1CCC2(CCC2)C1.
|
CC[NH+]=C(NC1C2CCOC2C12CCC(c1ccccc1)C2)N1CCC2(CCC2)C1
|
benzene
| null |
1f65a845-f192-47c0-9497-82daf3e0e1dc
|
add
|
Modify the molecule O=C(N1CC2CCS(=O)(=O)C2C1)C1(Cc2cccc(F)c2)CCCCC1 by adding a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(N1CC2CCS(=O)(=O)C2C1)C1(Cc2cccc(F)c2)CCCCC1
|
NC12CN(C(=O)C3(Cc4cccc(F)c4)CCCCC3)CC1CCS2(=O)=O
|
amine
| null |
9d04faf3-1ae8-4ab0-875b-f339a382a8f1
|
add
|
Please add a thiol to the molecule COc1ccc2cc(C(C)[NH2+]C3COC3)ccc2c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc2cc(C(C)[NH2+]C3COC3)ccc2c1.
|
COc1ccc2cc(C(C)[NH2+]C3COC3)cc(S)c2c1
|
thiol
| null |
6b5a5c34-8bd9-4931-973c-721046b529df
|
add
|
Modify the molecule CCCCCCOc1ccc(-c2nc3c(-c4ccc(C=C(C#N)C(=O)[O-])cc4)c4nc(-c5ccc(OCCCCCC)cc5)c(-c5ccc(OCCCCCC)cc5)nc4c(-c4ccc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)cc4)c3nc2-c2ccc(OCCCCCC)cc2)cc1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCCOc1ccc(-c2nc3c(-c4ccc(C=C(C#N)C(=O)[O-])cc4)c4nc(-c5ccc(OCCCCCC)cc5)c(-c5ccc(OCCCCCC)cc5)nc4c(-c4ccc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)cc4)c3nc2-c2ccc(OCCCCCC)cc2)cc1
|
CCCCCCOc1ccc(-c2nc3c(-c4ccc(C=C(C#N)C(=O)[O-])cc4)c4nc(-c5ccc(OCCCCCC)cc5)c(-c5ccc(OCCCCCC)cc5)nc4c(-c4ccc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)cc4O)c3nc2-c2ccc(OCCCCCC)cc2)cc1
|
hydroxyl
| null |
0ef868a9-95cb-40d7-81ef-b57fcad9a2f8
|
add
|
Modify the molecule CC1CC[NH+](CCCCNC(=O)NCCOc2ccccc2-c2ccccc2)CC1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CC[NH+](CCCCNC(=O)NCCOc2ccccc2-c2ccccc2)CC1
|
CC1CC[NH+](CCC(CNC(=O)NCCOc2ccccc2-c2ccccc2)c2ccccc2)CC1
|
benzene
| null |
3bf9939d-62d1-4472-bd42-de0e97dc18d0
|
add
|
Please add a hydroxyl to the molecule CCOc1ncccc1C(=O)OCC(=O)NC(C)c1cccc(Cl)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1ncccc1C(=O)OCC(=O)NC(C)c1cccc(Cl)c1.
|
CCOc1ncccc1C(=O)OC(O)C(=O)NC(C)c1cccc(Cl)c1
|
hydroxyl
| null |
507a39bb-ae04-4d66-a294-dfaeb1cd5914
|
add
|
Please add a aldehyde to the molecule COCC(C)CNC(=O)C1CNc2ccccc2O1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCC(C)CNC(=O)C1CNc2ccccc2O1.
|
CC(CNC(=O)C1CNc2ccccc2O1)COCCC=O
|
aldehyde
| null |
6beca1c9-d75e-4e2c-8d0c-d20d2c7abd87
|
add
|
Modify the molecule C[NH+]=C(NCC(=O)N1CCc2ccccc2C1)N1CCC(NC(=O)OC(C)(C)C)C1 by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+]=C(NCC(=O)N1CCc2ccccc2C1)N1CCC(NC(=O)OC(C)(C)C)C1
|
C[NH+]=C(NC(C(=O)O)C(=O)N1CCc2ccccc2C1)N1CCC(NC(=O)OC(C)(C)C)C1
|
carboxyl
| null |
86cc55ff-e164-467e-a481-bea3d8f4c585
|
add
|
Modify the molecule CO[SiH2]CCc1ccc(S(=O)(=O)[O-])cc1 by adding a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CO[SiH2]CCc1ccc(S(=O)(=O)[O-])cc1
|
CO[SiH2]CCc1ccc(S(=O)(=O)[O-])cc1C#N
|
nitrile
| null |
08d54ce1-555b-4bc6-9f32-4392a2babe33
|
add
|
Please add a hydroxyl to the molecule CC(=O)N1CCN(C(=O)c2ccnc(C(=O)N3CCCC(C)C3)c2)CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)N1CCN(C(=O)c2ccnc(C(=O)N3CCCC(C)C3)c2)CC1.
|
CC(=O)N1CCN(C(=O)c2cc(C(=O)N3CCCC(C)C3)ncc2O)CC1
|
hydroxyl
| null |
e4643ac5-863f-4144-ba85-813c4bd1f1bb
|
add
|
Please add a amine to the molecule Cc1c(NC(=O)c2noc3c2CCCc2cc(OC(F)(F)F)ccc2-3)c(=O)n(-c2ccccc2)n1C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1c(NC(=O)c2noc3c2CCCc2cc(OC(F)(F)F)ccc2-3)c(=O)n(-c2ccccc2)n1C.
|
Cc1c(NC(=O)c2noc3c2C(N)CCc2cc(OC(F)(F)F)ccc2-3)c(=O)n(-c2ccccc2)n1C
|
amine
| null |
853ba79d-a1f2-4353-bd98-e6c77d305fba
|
add
|
Please add a aldehyde to the molecule [NH3+]Cc1cccc(F)c1N(Cc1ccsc1)C1CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
[NH3+]Cc1cccc(F)c1N(Cc1ccsc1)C1CC1.
|
[NH3+]Cc1cccc(F)c1N(C1CC1)C(CC=O)c1ccsc1
|
aldehyde
| null |
7d50cb39-2f59-4650-93d6-25e7d24e7679
|
add
|
Please add a benzene ring to the molecule Clc1cnc(N2CC[NH+](Cc3nnnn3C3CC3)CC2)c(Cl)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Clc1cnc(N2CC[NH+](Cc3nnnn3C3CC3)CC2)c(Cl)c1.
|
Clc1cnc(N2CC[NH+](C(c3ccccc3)c3nnnn3C3CC3)CC2)c(Cl)c1
|
benzene
| null |
e738aea4-5506-43a3-90b9-21d87bc47874
|
add
|
Modify the molecule Cc1cccc2[nH]c(=O)n(C3CCC[NH2+]3)c(=O)c12 by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cccc2[nH]c(=O)n(C3CCC[NH2+]3)c(=O)c12
|
Cc1cccc2[nH]c(=O)n(C3CCC(C(=O)O)[NH2+]3)c(=O)c12
|
carboxyl
| null |
c159c990-186c-45a5-bceb-3e6af592256d
|
add
|
Modify the molecule O=[N+]([O-])c1c(Nc2cccc(C(F)(F)F)c2)ncnc1Nc1nc2ccccc2s1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=[N+]([O-])c1c(Nc2cccc(C(F)(F)F)c2)ncnc1Nc1nc2ccccc2s1
|
O=[N+]([O-])c1c(Nc2cccc(C(F)(F)F)c2)ncnc1Nc1nc2c(-c3ccccc3)cccc2s1
|
benzene
| null |
403dc799-2731-405d-9751-5c6b4db2afcb
|
add
|
Modify the molecule CC(=O)NC1C(CCO)OC(COCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1 by adding a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)NC1C(CCO)OC(COCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
|
CC(=O)NC1C(CCO)OC(COCc2ccccc2)C(OCc2ccccc2N)C1OCc1ccccc1
|
amine
| null |
d29cea5a-fd26-49fa-8471-044d37095540
|
add
|
Please add a benzene ring to the molecule FC(I)P(I)(c1ccccc1)(c1ccccc1)c1ccccc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
FC(I)P(I)(c1ccccc1)(c1ccccc1)c1ccccc1.
|
FC(I)P(I)(c1ccccc1)(c1ccccc1)c1cccc(-c2ccccc2)c1
|
benzene
| null |
071972d1-8caf-47bd-ba39-cd3cfff72567
|
add
|
Please add a hydroxyl to the molecule Cc1nc(C(=O)Nc2ccccc2C[NH+]2CC(C)OC(C)C2)c(=O)[nH]c1C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nc(C(=O)Nc2ccccc2C[NH+]2CC(C)OC(C)C2)c(=O)[nH]c1C.
|
Cc1nc(C(=O)Nc2ccccc2C[NH+]2CC(C)OC(C)(O)C2)c(=O)[nH]c1C
|
hydroxyl
| null |
39580cc8-e0c6-4f49-99c0-f2194f71777f
|
add
|
Please add a benzene ring to the molecule Cc1cc2nc(NC(=O)CC(C)(CF)CF)n(C(C)(C)C)c2nc1C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc2nc(NC(=O)CC(C)(CF)CF)n(C(C)(C)C)c2nc1C.
|
Cc1nc2c(cc1Cc1ccccc1)nc(NC(=O)CC(C)(CF)CF)n2C(C)(C)C
|
benzene
| null |
780a4ee7-02da-4094-9fce-17b87ba83b93
|
add
|
Modify the molecule CCOC(=O)CCNC(=O)Oc1ccc(OC)cc1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)CCNC(=O)Oc1ccc(OC)cc1
|
CCOC(=O)CCNC(=O)Oc1ccc(OC)cc1O
|
hydroxyl
| null |
d7af32ca-cd18-413a-a064-00f0bd34dbca
|
add
|
Please add a benzene ring to the molecule CCCC(C#C[Si](C(C)C)(C(C)C)C(C)C)CC(=O)Nc1cccc2cccnc12.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCC(C#C[Si](C(C)C)(C(C)C)C(C)C)CC(=O)Nc1cccc2cccnc12.
|
CCCC(C#C[Si](C(C)C)(C(C)C)C(C)(C)c1ccccc1)CC(=O)Nc1cccc2cccnc12
|
benzene
| null |
84e604b4-a214-4b80-9d55-cdd399bb71ab
|
add
|
Modify the molecule Nc1c(Br)cc(C(=O)CCC(=O)N2CCC(n3cc(-c4ccc(-c5ccccc5)cc4)[nH]c3=O)CC2)cc1Br by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Nc1c(Br)cc(C(=O)CCC(=O)N2CCC(n3cc(-c4ccc(-c5ccccc5)cc4)[nH]c3=O)CC2)cc1Br
|
Nc1c(Br)cc(C(=O)CCC(=O)N2CCC(n3cc(-c4ccc(-c5ccc(C(=O)O)cc5)cc4)[nH]c3=O)CC2)cc1Br
|
carboxyl
| null |
bdc7f286-af1d-4b6b-8b6c-3419d6124a84
|
add
|
Modify the molecule O=PCCCc1cccc(O)c1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=PCCCc1cccc(O)c1
|
O=PCCCc1cc(O)ccc1-c1ccccc1
|
benzene
| null |
da5b1c3e-2142-48cb-b28d-435b5491eb7c
|
add
|
Modify the molecule [NH3+]C1CC2CCC(C1)N2C(=O)CC1C=CCC1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
[NH3+]C1CC2CCC(C1)N2C(=O)CC1C=CCC1
|
[NH3+]C1CC2CCC(C1O)N2C(=O)CC1C=CCC1
|
hydroxyl
| null |
d7641c8d-9b71-48b0-af0a-7db85823eca3
|
add
|
Modify the molecule CC1CCc2[nH]c(C(CC(C)(C)C)NC(=O)OC(C)(C)C)nc21 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CCc2[nH]c(C(CC(C)(C)C)NC(=O)OC(C)(C)C)nc21
|
CC1c2nc(C(CC(C)(C)C)NC(=O)OC(C)(C)C)[nH]c2CC1c1ccccc1
|
benzene
| null |
f55bd57b-110a-44f7-9ed6-98215c3e11a0
|
add
|
Please add a hydroxyl to the molecule Cc1cccc(C)c1C(C)NC(=O)N1CCC2(C1)Oc1ccccc1O2.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cccc(C)c1C(C)NC(=O)N1CCC2(C1)Oc1ccccc1O2.
|
Cc1cccc(C)c1C(C)NC(=O)N1CCC2(C1)Oc1cccc(O)c1O2
|
hydroxyl
| null |
1fab7eae-68ff-41ce-8989-49f998d0d661
|
add
|
Please add a benzene ring to the molecule Cc1cc(S(N)(=O)=O)cc(NC(=O)CNC(=O)C=Cc2ccccc2)c1C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(S(N)(=O)=O)cc(NC(=O)CNC(=O)C=Cc2ccccc2)c1C.
|
Cc1cc(S(N)(=O)=O)cc(NC(=O)CNC(=O)C=Cc2cccc(-c3ccccc3)c2)c1C
|
benzene
| null |
c60c4a05-c17e-49a8-b006-59c37da28b6c
|
add
|
Modify the molecule C[NH2+]C(c1cccc(OC)c1)c1ccc(C)c(C)c1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH2+]C(c1cccc(OC)c1)c1ccc(C)c(C)c1
|
C[NH2+]C(c1cccc(OC)c1)c1ccc(Cc2ccccc2)c(C)c1
|
benzene
| null |
dd9eba27-722a-4f89-a433-dd1214002dfc
|
add
|
Please add a hydroxyl to the molecule Cc1ccc(-c2nc(CCNC(=O)Nc3ccc4c(c3)OCCO4)cs2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(-c2nc(CCNC(=O)Nc3ccc4c(c3)OCCO4)cs2)cc1.
|
Cc1ccc(-c2nc(CCNC(=O)Nc3ccc4c(c3)OCCO4)cs2)c(O)c1
|
hydroxyl
| null |
d4f0f150-96cd-46db-9f97-e9f1194f51bd
|
add
|
Modify the molecule Fc1cc(CCl)cc(CCl)c1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Fc1cc(CCl)cc(CCl)c1
|
Oc1c(F)cc(CCl)cc1CCl
|
hydroxyl
| null |
fa674328-2884-479e-a4b5-a13bc86b2cf3
|
add
|
Please add a hydroxyl to the molecule CC12CCC3C(CC(=O)C4CC(OC(=O)CNC(=O)OCC5c6ccccc6-c6ccccc65)CCC43C)C1CCC2=O.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC12CCC3C(CC(=O)C4CC(OC(=O)CNC(=O)OCC5c6ccccc6-c6ccccc65)CCC43C)C1CCC2=O.
|
CC12CCC3C(CC(=O)C4CC(OC(=O)CNC(=O)OCC5c6ccccc6-c6c(O)cccc65)CCC43C)C1CCC2=O
|
hydroxyl
| null |
11bdf069-6ca4-4a01-9fc2-f99418ccf6b3
|
add
|
Please add a hydroxyl to the molecule C=CC(=O)OC(C=CC(C)=CCCOCc1ccc(OC)cc1)CC=CC.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CC(=O)OC(C=CC(C)=CCCOCc1ccc(OC)cc1)CC=CC.
|
C=CC(=O)OC(C=C(O)C(C)=CCCOCc1ccc(OC)cc1)CC=CC
|
hydroxyl
| null |
b4977391-a627-483b-adeb-0a351f31845f
|
add
|
Modify the molecule COc1ccccc1C1CCc2nc3ccc(Br)nc3n21 by adding a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccccc1C1CCc2nc3ccc(Br)nc3n21
|
NCOc1ccccc1C1CCc2nc3ccc(Br)nc3n21
|
amine
| null |
735c1e5a-9615-46b3-b4be-b1ab55ec09b0
|
add
|
Modify the molecule O=C(CSc1nnc(CNC(=O)c2ccc(Cl)cc2Cl)n1-c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(CSc1nnc(CNC(=O)c2ccc(Cl)cc2Cl)n1-c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl
|
O=C(CSc1nnc(CNC(=O)c2ccc(Cl)cc2Cl)n1-c1ccccc1)Nc1c(Cl)ccc(C(F)(F)F)c1O
|
hydroxyl
| null |
f59097eb-6e55-4330-a077-a1b2727132e8
|
add
|
Modify the molecule Cn1cc(CC[NH+](C)CC2(O)CCOCC2)cn1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cn1cc(CC[NH+](C)CC2(O)CCOCC2)cn1
|
Cn1cc(CC(O)[NH+](C)CC2(O)CCOCC2)cn1
|
hydroxyl
| null |
711d978a-4d96-4b99-8bcc-0f3047dc2cac
|
add
|
Please add a amine to the molecule COC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccc(Cl)cc4)s3)CC2)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccc(Cl)cc4)s3)CC2)c1.
|
COC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccc(Cl)cc4)s3)C(N)C2)c1
|
amine
| null |
8086f0b3-f6a5-4352-ac6c-2ed26ec2e941
|
add
|
Modify the molecule O=C(COc1cc(Cl)c(Cl)cc1Cl)N1CC[NH+](CC(=O)N2CCCC2)CC1 by adding a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(COc1cc(Cl)c(Cl)cc1Cl)N1CC[NH+](CC(=O)N2CCCC2)CC1
|
NC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)N1CC[NH+](CC(=O)N2CCCC2)CC1
|
amine
| null |
8c7e2784-a62a-4ad4-9132-fb076827cf83
|
add
|
Modify the molecule CC#CC1([NH3+])CCC(C(C)(C)CC)CC1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC#CC1([NH3+])CCC(C(C)(C)CC)CC1
|
CC#CC1([NH3+])CCC(C(C)(C)CC)CC1c1ccccc1
|
benzene
| null |
0f0bbafe-e38d-4d60-8f9d-a491e29b3d86
|
add
|
Modify the molecule Cc1ccc2c(Cl)c(C3=NC(=Cc4ccccc4OC(=O)c4sc5cc([N+](=O)[O-])ccc5c4Cl)C(=O)O3)sc2c1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc2c(Cl)c(C3=NC(=Cc4ccccc4OC(=O)c4sc5cc([N+](=O)[O-])ccc5c4Cl)C(=O)O3)sc2c1
|
Cc1cc2sc(C3=NC(=Cc4ccccc4OC(=O)c4sc5cc([N+](=O)[O-])ccc5c4Cl)C(=O)O3)c(Cl)c2cc1O
|
hydroxyl
| null |
4a426b86-4e29-4090-b2c9-2413ee43336c
|
add
|
Modify the molecule C=C(C)C(=O)Oc1ccc(N=Nc2ccc(-c3ccc(N=Nc4ccc(OC(=O)C(=C)C)c(C(F)(F)F)c4)c(S(=O)(=O)[O-])c3)cc2)cc1C by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=C(C)C(=O)Oc1ccc(N=Nc2ccc(-c3ccc(N=Nc4ccc(OC(=O)C(=C)C)c(C(F)(F)F)c4)c(S(=O)(=O)[O-])c3)cc2)cc1C
|
C=C(C)C(=O)Oc1ccc(N=Nc2ccc(-c3ccc(N=Nc4cc(C(F)(F)F)c(OC(=O)C(=C)C)cc4O)c(S(=O)(=O)[O-])c3)cc2)cc1C
|
hydroxyl
| null |
34c632f7-d91c-463a-a9bc-fe0180c2e963
|
add
|
Modify the molecule CC1CCN(S(=O)(=O)NC2CCCCCC2O)CC1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CCN(S(=O)(=O)NC2CCCCCC2O)CC1
|
CC1(c2ccccc2)CCN(S(=O)(=O)NC2CCCCCC2O)CC1
|
benzene
| null |
e11ff2f5-4196-4e32-9598-f770b3bd3294
|
add
|
Please add a carboxyl to the molecule COc1ccccc1CNc1cc[nH+]c(C(=O)Nc2ccc(C#N)cc2)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccccc1CNc1cc[nH+]c(C(=O)Nc2ccc(C#N)cc2)c1.
|
COc1ccccc1CNc1cc(C(=O)O)[nH+]c(C(=O)Nc2ccc(C#N)cc2)c1
|
carboxyl
| null |
0f911c8e-84b0-4916-a7d8-664686bb5cb1
|
add
|
Modify the molecule COCCCN1C(=O)SC(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)C1=O by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCCCN1C(=O)SC(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)C1=O
|
COCCCN1C(=O)SC(=Cc2ccc(-c3c(OC)cc([N+](=O)[O-])cc3-c3ccccc3)o2)C1=O
|
benzene
| null |
c6abc9f1-d1be-4a30-b826-5fefa1142017
|
add
|
Modify the molecule CCCNC(=O)C(C)[NH+](CCC[NH3+])C1CCCCC1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCNC(=O)C(C)[NH+](CCC[NH3+])C1CCCCC1
|
CCCNC(=O)C(C)[NH+](CCC[NH3+])C1CCCCC1c1ccccc1
|
benzene
| null |
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