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 |
|---|---|---|---|---|---|---|
5b46f82b-2fdb-4018-bab5-683c59a828f7
|
sub
|
Please substitute a halo in the molecule COc1ccc(C2(CCC[NH3+])COC2)cc1Cl with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(C2(CCC[NH3+])COC2)cc1Cl
|
COc1ccc(C2(CCC[NH3+])COC2)cc1[N+](=O)[O-]
|
nitro
|
halo
|
525b7e10-4d93-4941-abb2-23f2ddf0502e
|
sub
|
Please substitute a halo in the molecule COCc1c(Br)cccc1NC(=O)COCC[NH3+] with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCc1c(Br)cccc1NC(=O)COCC[NH3+]
|
COCc1c(O)cccc1NC(=O)COCC[NH3+]
|
hydroxyl
|
halo
|
805b322d-57de-4ec5-8daa-89e6a0fe4a16
|
sub
|
Modify the molecule CCOc1sc2ccc(Cl)cc2c1C(=O)[O-] by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1sc2ccc(Cl)cc2c1C(=O)[O-]
|
CCOc1sc2ccc(NO)cc2c1C(=O)[O-]
|
nitro
|
halo
|
68f8f8ea-419a-4dc2-bbc6-c6fafedb4fe3
|
sub
|
Modify the molecule Cc1nn(CCC(=O)Nc2ccc(C[NH+]3CCCCC3)cc2)c(C)c1Cl by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nn(CCC(=O)Nc2ccc(C[NH+]3CCCCC3)cc2)c(C)c1Cl
|
Cc1nn(CCC(=O)Nc2ccc(C[NH+]3CCCCC3)cc2)c(C)c1O
|
hydroxyl
|
halo
|
4599c668-806b-4cdb-9994-2a9a9bdd8e13
|
sub
|
Modify the molecule [NH3+]CCC(O)c1nc2ccc(Cl)cc2o1 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
[NH3+]CCC(O)c1nc2ccc(Cl)cc2o1
|
[NH3+]CCC(O)c1nc2ccc(O)cc2o1
|
hydroxyl
|
halo
|
63c4950d-ae68-4aa4-a425-0c3c604b01cc
|
sub
|
Modify the molecule O=C1NC(C(=O)NCc2ccccc2Cl)CO1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C1NC(C(=O)NCc2ccccc2Cl)CO1
|
O=C1NC(C(=O)NCc2ccccc2C(=O)[OH])CO1
|
carboxyl
|
halo
|
e23686df-865c-4da6-8425-a7972c1f5930
|
sub
|
Please substitute a halo in the molecule CCOC(=O)CC[NH+](C)Cc1cccc(F)c1F with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)CC[NH+](C)Cc1cccc(F)c1F
|
CCOC(=O)CC[NH+](C)Cc1cccc(NO)c1F
|
nitro
|
halo
|
88602e1e-8fb6-451d-8fd7-eb957354631f
|
sub
|
Please substitute a halo in the molecule COc1ccc(C(=O)C[NH+]2CCCCC2C(N)=O)cc1Br with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(C(=O)C[NH+]2CCCCC2C(N)=O)cc1Br
|
COc1ccc(C(=O)C[NH+]2CCCCC2C(N)=O)cc1O
|
hydroxyl
|
halo
|
58da3bde-4703-44ec-a7f0-0e6afd09acbc
|
sub
|
Please substitute a halo in the molecule FC(F)(F)c1nnc2ccc(NCC3CCCCC3)nn12 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
FC(F)(F)c1nnc2ccc(NCC3CCCCC3)nn12
|
O=[N+]([O-])c1nnc2ccc(NCC3CCCCC3)nn12
|
nitro
|
halo
|
7377ac89-c4b4-43e0-a7a5-090beab91042
|
sub
|
Please substitute a halo in the molecule Cc1ccc(NC(=O)c2ccc(NC(=O)C[NH+]3CCC(C(=O)NCC(=O)Nc4cc(C(=O)Nc5cccc(F)c5)ccc4C)CC3)c(C)c2)cc1F with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(NC(=O)c2ccc(NC(=O)C[NH+]3CCC(C(=O)NCC(=O)Nc4cc(C(=O)Nc5cccc(F)c5)ccc4C)CC3)c(C)c2)cc1F
|
Cc1ccc(NC(=O)c2ccc(NC(=O)C[NH+]3CCC(C(=O)NCC(=O)Nc4cc(C(=O)Nc5cccc(S)c5)ccc4C)CC3)c(C)c2)cc1F
|
thiol
|
halo
|
fe7cf490-8987-4995-b4d4-8ac01b568211
|
sub
|
Modify the molecule CCOc1ccc(C(=O)NN=Cc2cc(Br)c(OCc3ccc(Cl)cc3)c(Br)c2)cc1 by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1ccc(C(=O)NN=Cc2cc(Br)c(OCc3ccc(Cl)cc3)c(Br)c2)cc1
|
CCOc1ccc(C(=O)NN=Cc2ccc(OCc3ccc(C=O)cc3)cc2)cc1
|
aldehyde
|
halo
|
3e2d4372-0f9f-4633-b242-c879a9632408
|
sub
|
Please substitute a halo in the molecule Cc1ccccc1NC(=O)c1cc(NC(=O)C[NH+]2CCC(C(=O)N3CCCC3C(=O)Nc3ccc(Cl)c(C(=O)NC4CCCCC4)c3)CC2)ccc1Cl with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccccc1NC(=O)c1cc(NC(=O)C[NH+]2CCC(C(=O)N3CCCC3C(=O)Nc3ccc(Cl)c(C(=O)NC4CCCCC4)c3)CC2)ccc1Cl
|
Cc1ccccc1NC(=O)c1cc(NC(=O)C[NH+]2CCC(C(=O)N3CCCC3C(=O)Nc3ccc(S)c(C(=O)NC4CCCCC4)c3)CC2)ccc1Cl
|
thiol
|
halo
|
10d3fbd9-142f-4fa9-a6ae-e4c7203de12b
|
sub
|
Please substitute a hydroxyl in the molecule CCc1cc2c(cc1CC)CC([NH2+]CC(O)c1ccc(O)c3nc(C)ccc13)C2 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1cc2c(cc1CC)CC([NH2+]CC(O)c1ccc(O)c3nc(C)ccc13)C2
|
CCc1cc2c(cc1CC)CC([NH2+]CC(C(=O)O)c1ccc(O)c3nc(C)ccc13)C2
|
carboxyl
|
hydroxyl
|
83522e65-8880-45ff-a63f-2b8b69d4e640
|
sub
|
Please substitute a halo in the molecule CCC1NC(=O)c2ccccc2N(CCC(F)(F)F)C1=O with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC1NC(=O)c2ccccc2N(CCC(F)(F)F)C1=O
|
CCC1NC(=O)c2ccccc2N(CCC(F)(F)C#N)C1=O
|
nitrile
|
halo
|
4b02a18d-2f8f-430e-887f-486a4b6bc7be
|
sub
|
Please substitute a halo in the molecule O=C([O-])CCCCCCOc1ccc(-c2c[nH+]c3ccc(-c4cn[nH]c4-c4ccc(F)cc4)cn23)cc1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C([O-])CCCCCCOc1ccc(-c2c[nH+]c3ccc(-c4cn[nH]c4-c4ccc(F)cc4)cn23)cc1
|
O=C([O-])CCCCCCOc1ccc(-c2c[nH+]c3ccc(-c4cn[nH]c4-c4ccc(C(=O)O)cc4)cn23)cc1
|
carboxyl
|
halo
|
41a9c46d-977d-40b8-94ae-2a36b7732da4
|
sub
|
Modify the molecule C=C(C)COCCOCCC[Si](Cl)(Cl)Cl by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=C(C)COCCOCCC[Si](Cl)(Cl)Cl
|
C=C(C)COCCOCCC[Si](Cl)(Cl)C#N
|
nitrile
|
halo
|
e794298a-fd11-470a-8c31-64f9abf5ae89
|
sub
|
Please substitute a halo in the molecule CC(C)(C)C(=O)C[NH+]1CC=CC(OC(=O)[O-])=C1SCCCc1ccc(F)cc1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)C(=O)C[NH+]1CC=CC(OC(=O)[O-])=C1SCCCc1ccc(F)cc1
|
CC(C)(C)C(=O)C[NH+]1CC=CC(OC(=O)[O-])=C1SCCCc1ccc(C(=O)O)cc1
|
carboxyl
|
halo
|
d8954cfc-2f53-4f3b-87da-21bf46ce2e84
|
sub
|
Please substitute a halo in the molecule CCCOc1ccnc(NCCOCC(F)(F)F)n1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCOc1ccnc(NCCOCC(F)(F)F)n1
|
CCCOc1ccnc(NCCOCC(O)(F)F)n1
|
hydroxyl
|
halo
|
34c18cb0-21cc-4ce5-9aa0-e4adc6c20bea
|
sub
|
Please substitute a hydroxyl in the molecule C=CC(N)[NH2+]CC(O)COc1ccccc1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CC(N)[NH2+]CC(O)COc1ccccc1
|
CC(=O)C(C[NH2+]C(N)C=C)COc1ccccc1
|
aldehyde
|
hydroxyl
|
c1e7cd02-064e-4010-b39b-4de35938f249
|
sub
|
Please substitute a hydroxyl in the molecule C=CC(N)[NH2+]CC(O)COc1ccccc1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CC(N)[NH2+]CC(O)COc1ccccc1
|
CC(=O)C(C[NH2+]C(N)C=C)COc1ccccc1
|
aldehyde
|
hydroxyl
|
c0268eb1-40e9-4862-97a1-0177b9f0032e
|
sub
|
Please substitute a hydroxyl in the molecule CC(O)C1C(CO)ON(Cc2cccc(CNC(=O)NCc3ccccc3)c2)C1C(=O)NC1CC2CC(C1C)C2(C)C with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(O)C1C(CO)ON(Cc2cccc(CNC(=O)NCc3ccccc3)c2)C1C(=O)NC1CC2CC(C1C)C2(C)C
|
CC(NO)C1C(CO)ON(Cc2cccc(CNC(=O)NCc3ccccc3)c2)C1C(=O)NC1CC2CC(C1C)C2(C)C
|
nitro
|
hydroxyl
|
347da01a-f75b-44be-906e-d5ddf94d4216
|
sub
|
Modify the molecule CC(C)C(=O)Nc1nc(=O)c2ncn(C3OC(CO)C(C)C3C)c2[nH]1 by substituting a hydroxyl with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)C(=O)Nc1nc(=O)c2ncn(C3OC(CO)C(C)C3C)c2[nH]1
|
CC(C)C(=O)Nc1nc(=O)c2ncn(C3OC(CS)C(C)C3C)c2[nH]1
|
thiol
|
hydroxyl
|
b4ec1cd0-4e73-4bf2-bc9f-edc0ca0223e5
|
sub
|
Modify the molecule Cc1ccc(C(C)NC2=[NH+]C(C)C(C)CS2)cc1F by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C(C)NC2=[NH+]C(C)C(C)CS2)cc1F
|
Cc1ccc(C(C)NC2=[NH+]C(C)C(C)CS2)cc1S
|
thiol
|
halo
|
3ba24f06-1fc3-4968-8ece-f2bb154d9fe3
|
sub
|
Modify the molecule CC(C)OCCCCCCCCOCCO by substituting a hydroxyl with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)OCCCCCCCCOCCO
|
CC(C)OCCCCCCCCOCCC(=O)[OH]
|
carboxyl
|
hydroxyl
|
3f9c2c66-0a0c-449b-91ef-9e7c0141ab2b
|
sub
|
Please substitute a halo in the molecule N#Cc1c(C(F)(F)F)cc(C2CC2)nc1SCCC(=O)[O-] with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#Cc1c(C(F)(F)F)cc(C2CC2)nc1SCCC(=O)[O-]
|
N#Cc1c(C(F)(F)S)cc(C2CC2)nc1SCCC(=O)[O-]
|
thiol
|
halo
|
4064efbe-e07c-4abb-930b-755cdc997a80
|
sub
|
Modify the molecule Cc1ccc(-n2c(C)cc(C=C(C#N)C(=O)Nc3ccc(Cl)cc3Cl)c2C)cc1 by substituting a nitrile with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(-n2c(C)cc(C=C(C#N)C(=O)Nc3ccc(Cl)cc3Cl)c2C)cc1
|
Cc1ccc(-n2c(C)cc(C=C(C(=O)O)C(=O)Nc3ccc(Cl)cc3Cl)c2C)cc1
|
carboxyl
|
nitrile
|
cea074a3-6b45-4e64-8de1-1601dec163ec
|
sub
|
Please substitute a halo in the molecule CC(C)(C)CC1[NH2+]C(C(=O)CC2CC(C)(C)C2)C(c2cccc(F)c2F)C12C(=O)Nc1cc(Cl)ccc12 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)CC1[NH2+]C(C(=O)CC2CC(C)(C)C2)C(c2cccc(F)c2F)C12C(=O)Nc1cc(Cl)ccc12
|
CC(C)(C)CC1[NH2+]C(C(=O)CC2CC(C)(C)C2)C(c2cccc(O)c2F)C12C(=O)Nc1cc(Cl)ccc12
|
hydroxyl
|
halo
|
cd79d3e4-2bbf-4c56-96ae-93971c93d18c
|
sub
|
Modify the molecule O=c1ccc(C(F)(F)F)cn1-c1ccc([N+](=O)[O-])cc1Cl by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=c1ccc(C(F)(F)F)cn1-c1ccc([N+](=O)[O-])cc1Cl
|
O=c1ccc(C(F)(F)S)cn1-c1ccc([N+](=O)[O-])cc1Cl
|
thiol
|
halo
|
6cd286a4-5113-4456-a76a-2249c5fa37ed
|
sub
|
Please substitute a nitrile in the molecule N#Cc1cccc(C(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)c1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#Cc1cccc(C(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)c1
|
O=C(COC(=O)c1cccc(O)c1)Nc1cc(Cl)cc(Cl)c1
|
hydroxyl
|
nitrile
|
e56b216a-c184-4d52-b933-35dd78499dee
|
sub
|
Modify the molecule Cc1cc(Br)c(F)cc1NCC1CCC(C)CC1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(Br)c(F)cc1NCC1CCC(C)CC1
|
Cc1cc([N+](=O)[O-])c(F)cc1NCC1CCC(C)CC1
|
nitro
|
halo
|
fa9c30e5-29f6-4b67-b1b2-fe07550cdf66
|
sub
|
Modify the molecule Cc1ccc(CNC(=O)Nc2cc(Cl)ccc2C(=O)[O-])s1 by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(CNC(=O)Nc2cc(Cl)ccc2C(=O)[O-])s1
|
Cc1ccc(CNC(=O)Nc2cc(S)ccc2C(=O)[O-])s1
|
thiol
|
halo
|
8b948e92-3dfc-4534-8ab1-365034d9c88b
|
sub
|
Modify the molecule OC1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=Cc2ccccc2O1 by substituting a hydroxyl with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
OC1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=Cc2ccccc2O1
|
CC(=O)C1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=Cc2ccccc2O1
|
aldehyde
|
hydroxyl
|
fd3e29a6-ee03-4f72-873c-0b59c13555cb
|
sub
|
Please substitute a halo in the molecule NC(=O)N(O)C1CCc2cc(OCc3ccccc3C(F)(F)F)ccc21 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NC(=O)N(O)C1CCc2cc(OCc3ccccc3C(F)(F)F)ccc21
|
NC(=O)N(O)C1CCc2cc(OCc3ccccc3C(F)(F)NO)ccc21
|
nitro
|
halo
|
294d5232-9302-4b23-adc1-21e5844dcef0
|
sub
|
Please substitute a halo in the molecule CCNC(=O)Nc1nc2c(F)c(-c3cccc(OCC(=O)[O-])c3)cc(-c3ncccc3F)c2s1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCNC(=O)Nc1nc2c(F)c(-c3cccc(OCC(=O)[O-])c3)cc(-c3ncccc3F)c2s1
|
CCNC(=O)Nc1nc2c(C(=O)[OH])c(-c3cccc(OCC(=O)[O-])c3)cc(-c3ncccc3F)c2s1
|
carboxyl
|
halo
|
9f42c436-bec5-42aa-a482-3230410e257f
|
sub
|
Modify the molecule CC1C(C(=O)[O-])CCN1C(=O)CNC(=O)c1cccc(Br)c1 by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1C(C(=O)[O-])CCN1C(=O)CNC(=O)c1cccc(Br)c1
|
CC1C(C(=O)[O-])CCN1C(=O)CNC(=O)c1cccc(C#N)c1
|
nitrile
|
halo
|
73f20506-3b55-43b6-a3c6-a9650115ea59
|
sub
|
Modify the molecule Cc1ccc(NC(=O)N2CC3CCCC3(C(=O)[O-])C2)c(Br)c1 by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(NC(=O)N2CC3CCCC3(C(=O)[O-])C2)c(Br)c1
|
Cc1ccc(NC(=O)N2CC3CCCC3(C(=O)[O-])C2)c(S)c1
|
thiol
|
halo
|
a0f195a2-677d-472f-9c6b-8c9e18e07a8e
|
sub
|
Please substitute a halo in the molecule O=C(Nc1cccc(CO)c1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Nc1cccc(CO)c1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
|
O=C(Nc1cccc(C=O)c1)C1CCN(c2ncc(C(F)(F)F)cc2)CC1
|
aldehyde
|
halo
|
b3bb0ea1-96b0-472d-8b99-d3de2277f490
|
sub
|
Modify the molecule CCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)C1OC(CO)C(O)C(O)C1NC(=O)CNC(=O)C(CC(C)C)NC(=O)OCc1ccccc1 by substituting a hydroxyl with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)C1OC(CO)C(O)C(O)C1NC(=O)CNC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
|
CCCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)C1OC(CC#N)C(O)C(O)C1NC(=O)CNC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
|
nitrile
|
hydroxyl
|
17375582-1dff-49fe-8661-ad9d3d9b4447
|
sub
|
Please substitute a halo in the molecule CC(C)n1ccc(-c2cccc(Cl)c2)c1C(=O)[O-] with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)n1ccc(-c2cccc(Cl)c2)c1C(=O)[O-]
|
CC(C)n1ccc(-c2cccc(S)c2)c1C(=O)[O-]
|
thiol
|
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
|
102df03d-0ac9-42b7-a610-eab13142ba0d
|
sub
|
Modify the molecule Cc1cccc(N)c1S(=O)(=O)N(C)Cc1ccc(Cl)cc1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cccc(N)c1S(=O)(=O)N(C)Cc1ccc(Cl)cc1
|
Cc1cccc(N)c1S(=O)(=O)N(C)Cc1ccc(C(=O)[OH])cc1
|
carboxyl
|
halo
|
d31c5247-bd46-4774-a7df-9b2c56816672
|
sub
|
Please substitute a halo in the molecule CCc1nn(C)c(CN(CC2CCCC[NH2+]2)C(C)C)c1Br with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1nn(C)c(CN(CC2CCCC[NH2+]2)C(C)C)c1Br
|
CC(=O)c1c(CC)nn(C)c1CN(CC1CCCC[NH2+]1)C(C)C
|
aldehyde
|
halo
|
50db607e-f06c-4866-9251-d8414a91b945
|
sub
|
Please substitute a halo in the molecule Cc1cc2onc(CC(=O)Nc3cccc(Cl)c3)c2cc1C with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc2onc(CC(=O)Nc3cccc(Cl)c3)c2cc1C
|
CC(=O)c1cccc(NC(=O)Cc2noc3cc(C)c(C)cc23)c1
|
aldehyde
|
halo
|
72f46cb8-4269-4942-8716-76cc32c7a21c
|
sub
|
Please substitute a nitrile in the molecule CCN1Cc2cc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(C)c3)ccc2N(CC)C1=O with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCN1Cc2cc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(C)c3)ccc2N(CC)C1=O
|
CCN1Cc2cc(NC(=O)CC(C)CC(=O)Nc3ccc([N+](=O)[O-])c(C)c3)ccc2N(CC)C1=O
|
nitro
|
nitrile
|
81a84365-bf5e-4182-a375-b9c40f0be2fc
|
sub
|
Please substitute a nitrile in the molecule CC(NC(=O)c1cccc(C(=O)Nc2ccc(C#N)cc2)c1)c1ccccc1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(NC(=O)c1cccc(C(=O)Nc2ccc(C#N)cc2)c1)c1ccccc1
|
CC(NC(=O)c1cccc(C(=O)Nc2ccc(S)cc2)c1)c1ccccc1
|
thiol
|
nitrile
|
820fcede-c0cf-4937-a02c-745cf3f30480
|
sub
|
Please substitute a nitrile in the molecule C[NH+](C)CCNC(=NCC1CCC2C(O1)c1cc(C(F)(F)F)ccc1NC2C1C=CC=CC1)NC#N with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+](C)CCNC(=NCC1CCC2C(O1)c1cc(C(F)(F)F)ccc1NC2C1C=CC=CC1)NC#N
|
CC(=O)NC(=NCC1CCC2C(O1)c1cc(C(F)(F)F)ccc1NC2C1C=CC=CC1)NCC[NH+](C)C
|
aldehyde
|
nitrile
|
4550984d-1356-4a65-808f-0e74edb48509
|
sub
|
Modify the molecule CCCCCCn1nnc(C(F)(F)C(F)(F)F)c1C(Cl)(Cl)C(Cl)(Cl)Cl by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCCn1nnc(C(F)(F)C(F)(F)F)c1C(Cl)(Cl)C(Cl)(Cl)Cl
|
CCCCCCn1nnc(C(F)([N+](=O)[O-])C(F)(F)F)c1C(Cl)(Cl)C(Cl)(Cl)Cl
|
nitro
|
halo
|
baafd737-742e-4748-bfe6-e5a2aabe8d73
|
sub
|
Modify the molecule CSCCC(C)N(C)c1ccc(CCl)cn1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CSCCC(C)N(C)c1ccc(CCl)cn1
|
CSCCC(C)N(C)c1ccc(CNO)cn1
|
nitro
|
halo
|
ab77f8ac-fea8-4846-8cce-7930e8d6a8a5
|
sub
|
Please substitute a nitrile in the molecule Cc1nc(F)ccc1C(Nc1cc(Cl)c2[nH+]cc(C#N)c(NCC(C)(C)C(F)(F)F)c2c1)c1nnn(C2(C)CC2)c1F with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nc(F)ccc1C(Nc1cc(Cl)c2[nH+]cc(C#N)c(NCC(C)(C)C(F)(F)F)c2c1)c1nnn(C2(C)CC2)c1F
|
Cc1nc(F)ccc1C(Nc1cc(Cl)c2[nH+]cc(S)c(NCC(C)(C)C(F)(F)F)c2c1)c1nnn(C2(C)CC2)c1F
|
thiol
|
nitrile
|
d03d7cb0-e838-4d9a-bf1b-919c419a8995
|
sub
|
Please substitute a halo in the molecule C[NH+](C)CCCn1cc[nH+]c1C1CCN(C(=O)Cc2ccccc2Cl)CC1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+](C)CCCn1cc[nH+]c1C1CCN(C(=O)Cc2ccccc2Cl)CC1
|
C[NH+](C)CCCn1cc[nH+]c1C1CCN(C(=O)Cc2ccccc2O)CC1
|
hydroxyl
|
halo
|
bf50db64-7f34-4eb1-bd14-d15ef19c7391
|
sub
|
Please substitute a halo in the molecule COCCOc1ccc(Cl)cc1C(=O)N1CC2COCCC2(C(=O)[O-])C1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCCOc1ccc(Cl)cc1C(=O)N1CC2COCCC2(C(=O)[O-])C1
|
COCCOc1ccc(NO)cc1C(=O)N1CC2COCCC2(C(=O)[O-])C1
|
nitro
|
halo
|
d51eaf5e-75b2-4387-8ada-57a881b64496
|
sub
|
Please substitute a halo in the molecule Cc1cc(NC(=O)C(OC(=O)c2cccc(Cl)c2)c2ccc(Cl)cc2)c2c(C)ccc(C(C)C)cc1-2 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(NC(=O)C(OC(=O)c2cccc(Cl)c2)c2ccc(Cl)cc2)c2c(C)ccc(C(C)C)cc1-2
|
Cc1cc(NC(=O)C(OC(=O)c2cccc(NO)c2)c2ccc(Cl)cc2)c2c(C)ccc(C(C)C)cc1-2
|
nitro
|
halo
|
0b1113d6-2a22-4793-a36b-3afa6e0ae44d
|
sub
|
Please substitute a hydroxyl in the molecule CC1NC(=O)C2CCCN2C(=O)C(CC(=O)[O-])NC(=O)C(C(C)O)NC(=O)C(CC(=O)[O-])NC(=O)C(Cc2ccccc2)NC1=O with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1NC(=O)C2CCCN2C(=O)C(CC(=O)[O-])NC(=O)C(C(C)O)NC(=O)C(CC(=O)[O-])NC(=O)C(Cc2ccccc2)NC1=O
|
CC1NC(=O)C2CCCN2C(=O)C(CC(=O)[O-])NC(=O)C(C(C)C(=O)[OH])NC(=O)C(CC(=O)[O-])NC(=O)C(Cc2ccccc2)NC1=O
|
carboxyl
|
hydroxyl
|
d221afe8-58bc-4a06-8ee2-73bb3427e7d5
|
sub
|
Please substitute a hydroxyl in the molecule OCc1nnc2ccc(F)cn12 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
OCc1nnc2ccc(F)cn12
|
Fc1ccc2nnc(CS)n2c1
|
thiol
|
hydroxyl
|
45343395-025a-45a8-b425-c005e204287d
|
sub
|
Modify the molecule CCCC(C)(CC)N([O-])C(C)(CC)CC(C)(O)CC by substituting a hydroxyl with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCC(C)(CC)N([O-])C(C)(CC)CC(C)(O)CC
|
CCCC(C)(CC)N([O-])C(C)(CC)CC(C)(S)CC
|
thiol
|
hydroxyl
|
87853ff5-28eb-4e3c-914c-2e8d4c7967d3
|
sub
|
Please substitute a nitrile in the molecule CC([NH2+]CCCCCCO)c1cccc(C#N)c1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC([NH2+]CCCCCCO)c1cccc(C#N)c1
|
CC([NH2+]CCCCCCO)c1cccc(O)c1
|
hydroxyl
|
nitrile
|
72565e1f-b416-46a6-bf6a-303485209471
|
sub
|
Modify the molecule C[N+]1(C)C2CCC1(C#N)CC2 by substituting a nitrile with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[N+]1(C)C2CCC1(C#N)CC2
|
C[N+]1(C)C2CCC1(S)CC2
|
thiol
|
nitrile
|
c00909bf-3f40-49a8-be2d-25eb989dc018
|
sub
|
Modify the molecule NC(=O)C1CCCCN1C(=O)c1c(F)cccc1Br by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NC(=O)C1CCCCN1C(=O)c1c(F)cccc1Br
|
NC(=O)C1CCCCN1C(=O)c1c(O)cccc1Br
|
hydroxyl
|
halo
|
ad1c13c9-9c2d-4413-b3f6-83b08b51aebd
|
sub
|
Please substitute a halo in the molecule CCn1cc(C(=O)Nc2cc(C[NH3+])cc(C(F)(F)F)c2)cn1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCn1cc(C(=O)Nc2cc(C[NH3+])cc(C(F)(F)F)c2)cn1
|
CC(=O)C(F)(F)c1cc(C[NH3+])cc(NC(=O)c2cnn(CC)c2)c1
|
aldehyde
|
halo
|
884e3496-efd8-4f97-8f2a-07bdb35231db
|
sub
|
Please substitute a halo in the molecule O=S(=O)(c1ccncc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=S(=O)(c1ccncc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1
|
N#Cc1cccc(CS(=O)(=O)N2CCC(S(=O)(=O)c3ccncc3)C2)c1
|
nitrile
|
halo
|
aa16d224-5c6e-4ab8-8b2f-fd865259f0fc
|
sub
|
Please substitute a halo in the molecule CC([NH3+])Cc1cc(OCc2cncc(F)c2)ccc1Br with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC([NH3+])Cc1cc(OCc2cncc(F)c2)ccc1Br
|
CC([NH3+])Cc1cc(OCc2cncc(NO)c2)ccc1Br
|
nitro
|
halo
|
910316d3-2730-4420-a72d-ae0b8f406dd7
|
sub
|
Modify the molecule CN1C(=O)CCC2(C)c3ccc(-c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)cc3CCC12 by substituting a hydroxyl with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN1C(=O)CCC2(C)c3ccc(-c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)cc3CCC12
|
CN1C(=O)CCC2(C)c3ccc(-c4cc(C(C)(C)C)c([N+](=O)[O-])c(C(C)(C)C)c4)cc3CCC12
|
nitro
|
hydroxyl
|
bb3d5b1d-a7fa-44f0-a753-1d0806002159
|
sub
|
Please substitute a halo in the molecule Clc1cccc(COc2nnc(Cl)c3ccccc23)c1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Clc1cccc(COc2nnc(Cl)c3ccccc23)c1
|
N#Cc1cccc(COc2nnc(Cl)c3ccccc23c2)c1
|
nitrile
|
halo
|
b1eae99a-8317-4dd8-82f6-db027dc9f34a
|
sub
|
Please substitute a nitrile in the molecule Cc1nc(-c2ccccc2)sc1CNc1cccc(F)c1C#N with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nc(-c2ccccc2)sc1CNc1cccc(F)c1C#N
|
Cc1nc(-c2ccccc2)sc1CNc1cccc(F)c1S
|
thiol
|
nitrile
|
cb3fd90b-9a7b-4d2a-b4e3-ae2a02c43b7a
|
sub
|
Please substitute a hydroxyl in the molecule O=C(CCCSCCO)N1CCOCC1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(CCCSCCO)N1CCOCC1
|
ONCCSCCCC(=O)N1CCOCC1
|
nitro
|
hydroxyl
|
2e6b2458-8fc1-4a6b-ac92-ea63bfd5551c
|
sub
|
Modify the molecule CC(CS(C)(=O)=O)Nc1nc2ccc(Br)cc2s1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(CS(C)(=O)=O)Nc1nc2ccc(Br)cc2s1
|
CC(CS(C)(=O)=O)Nc1nc2ccc([N+](=O)[O-])cc2s1
|
nitro
|
halo
|
21bff697-ea6c-44f9-a7b8-429217fb1448
|
sub
|
Please substitute a halo in the molecule CC[NH2+]C(Cc1c(F)ccc(Br)c1F)C1CCOC1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC[NH2+]C(Cc1c(F)ccc(Br)c1F)C1CCOC1
|
CC[NH2+]C(Cc1c(C(=O)[OH])ccc(Br)c1F)C1CCOC1
|
carboxyl
|
halo
|
e8370b88-6ba3-4b13-9431-bb0e1cf2e900
|
sub
|
Please substitute a hydroxyl in the molecule CC#CC#CC#CC#CC=CC(O)CO with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC#CC#CC#CC#CC=CC(O)CO
|
CC#CC#CC#CC#CC=CC(CO)NO
|
nitro
|
hydroxyl
|
4f9486bf-a2eb-4524-9014-e5295588d32b
|
sub
|
Modify the molecule CC1C2=CNN(c3ccc(F)cc3)C2=CC2=C1C(C(=O)N1CCC(S(=O)(=O)c3ccccc3)CC1)CC2 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1C2=CNN(c3ccc(F)cc3)C2=CC2=C1C(C(=O)N1CCC(S(=O)(=O)c3ccccc3)CC1)CC2
|
CC1C2=CNN(c3ccc(O)cc3)C2=CC2=C1C(C(=O)N1CCC(S(=O)(=O)c3ccccc3)CC1)CC2
|
hydroxyl
|
halo
|
71e3406f-3259-44b9-b5ea-4acc0f872196
|
sub
|
Please substitute a halo in the molecule Cc1ccc(C(=O)Nc2ccc(F)c(NC(=O)C3CC[NH+](CC(=O)Nc4ccc(C(=O)N5CCCC(C)C5)cc4C)CC3)c2)cc1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C(=O)Nc2ccc(F)c(NC(=O)C3CC[NH+](CC(=O)Nc4ccc(C(=O)N5CCCC(C)C5)cc4C)CC3)c2)cc1
|
Cc1ccc(C(=O)Nc2ccc(NO)c(NC(=O)C3CC[NH+](CC(=O)Nc4ccc(C(=O)N5CCCC(C)C5)cc4C)CC3)c2)cc1
|
nitro
|
halo
|
601adcfc-d895-4742-97ab-32cda54369c2
|
sub
|
Please substitute a halo in the molecule CCCNC(=O)c1cc(NC(=O)C2CCCN2C(=O)C2CC[NH+](CC(=O)Nc3cc(C(=O)Nc4ccc(F)cc4F)ccc3C)CC2)ccc1Br with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCNC(=O)c1cc(NC(=O)C2CCCN2C(=O)C2CC[NH+](CC(=O)Nc3cc(C(=O)Nc4ccc(F)cc4F)ccc3C)CC2)ccc1Br
|
CCCNC(=O)c1cc(NC(=O)C2CCCN2C(=O)C2CC[NH+](CC(=O)Nc3cc(C(=O)Nc4ccc(C#N)cc4F)ccc3C)CC2)ccc1Br
|
nitrile
|
halo
|
99e332e5-4f1d-4f7c-8671-8ef7b51ea3cb
|
sub
|
Modify the molecule COc1cc(CCl)cc(Cl)c1OCc1c(C)cccc1C by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(CCl)cc(Cl)c1OCc1c(C)cccc1C
|
COc1cc(CH2)cc(H)c1OCc1c(C)cccc1C=O
|
aldehyde
|
halo
|
6b9d380a-cc14-4de1-af31-4e07936ebdd4
|
sub
|
Please substitute a halo in the molecule Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)COc1ccc([N+](=O)[O-])c(F)c1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)COc1ccc([N+](=O)[O-])c(F)c1
|
Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)COc1ccc([N+](=O)[O-])c(C#N)c1
|
nitrile
|
halo
|
3476a247-1dfc-4b9a-a016-91b37675e408
|
sub
|
Please substitute a halo in the molecule C#CCN(CC(=O)[O-])C(=O)COc1ccc(C)cc1Br with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C#CCN(CC(=O)[O-])C(=O)COc1ccc(C)cc1Br
|
C#CCN(CC(=O)[O-])C(=O)COc1ccc(C)cc1S
|
thiol
|
halo
|
965929d8-114c-4d89-918f-310e4cd74677
|
sub
|
Please substitute a hydroxyl in the molecule O=C(NCC1(O)CCC1)c1ccc(Oc2ccccc2)cc1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NCC1(O)CCC1)c1ccc(Oc2ccccc2)cc1
|
O=C(NCC1(C(=O)O)CCC1)c1ccc(Oc2ccccc2)cc1
|
carboxyl
|
hydroxyl
|
d8c205a5-1fbf-4b79-844f-7d6799003efd
|
sub
|
Please substitute a nitrile in the molecule Cc1cc(C)c(C#N)c(N2CC(C)[NH2+]CC2C)n1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(C)c(C#N)c(N2CC(C)[NH2+]CC2C)n1
|
CC(=O)c1c(C)cc(C)nc1N1CC(C)[NH2+]CC1C
|
aldehyde
|
nitrile
|
a0b6413e-2332-4e0a-8e08-5ff98a8c81b2
|
sub
|
Please substitute a nitrile in the molecule C[NH+]1CCCN(c2ccc(N)c(CC#N)c2)CC1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+]1CCCN(c2ccc(N)c(CC#N)c2)CC1
|
C[NH+]1CCCN(c2ccc(N)c([N+](=O)[O-])c2)CC1
|
nitro
|
nitrile
|
614e9268-456f-46de-ac8f-4d93da6fc079
|
sub
|
Modify the molecule Cc1cc(C)n(C(C)C(=O)Nc2ccc(NS(=O)(=O)c3cc(F)cc(F)c3)cc2Cl)n1 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(C)n(C(C)C(=O)Nc2ccc(NS(=O)(=O)c3cc(F)cc(F)c3)cc2Cl)n1
|
Cc1cc(C)n(C(C)C(=O)Nc2ccc(NS(=O)(=O)c3cc(O)cc(F)c3)cc2Cl)n1
|
hydroxyl
|
halo
|
c3272b76-0f89-432f-9f89-4d2b78bb7e3c
|
sub
|
Modify the molecule O=C(Nc1nn(Cc2ccc(F)cc2)cc1Cl)c1ccc(COc2ccc3ccccc3c2)o1 by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Nc1nn(Cc2ccc(F)cc2)cc1Cl)c1ccc(COc2ccc3ccccc3c2)o1
|
N#Cc1ccc(Cn2cc(Cl)c(NC(=O)c3ccc(COc4ccc5ccccc5c4)o3)n2)cc1
|
nitrile
|
halo
|
01f18cb2-1235-45fc-974c-0b3593c796a2
|
sub
|
Modify the molecule CC1COC(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)(C(C)[NH+]2CN=CN2)O1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1COC(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)(C(C)[NH+]2CN=CN2)O1
|
CC1COC(c2ccc(Oc3ccc(NO)cc3)cc2Cl)(C(C)[NH+]2CN=CN2)O1
|
nitro
|
halo
|
e4cb2024-9c67-4d2d-b779-f094d859accc
|
sub
|
Please substitute a halo in the molecule O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1cc(N2CCCCC2)cc[nH+]1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1cc(N2CCCCC2)cc[nH+]1
|
N#Cc1ccc(NC(=O)c2cc(N3CCCCC3)cc[nH+]2)c(C(F)(F)F)c1
|
nitrile
|
halo
|
48faf308-5491-4540-b38e-59a9bfbe4416
|
sub
|
Please substitute a halo in the molecule CCC(C)(C)c1ccc(C(Cl)c2cccs2)cc1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(C)(C)c1ccc(C(Cl)c2cccs2)cc1
|
CCC(C)(C)c1ccc(C(O)c2cccs2)cc1
|
hydroxyl
|
halo
|
37b9c973-7f73-40dc-b828-4a3dc9588199
|
sub
|
Please substitute a halo in the molecule O=C(NC1CC(=O)N(I)c2ccccc21)c1ccc2c(c1)CCC1(CCNC1=O)C2 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NC1CC(=O)N(I)c2ccccc21)c1ccc2c(c1)CCC1(CCNC1=O)C2
|
O=C(NC1CC(=O)NHc2ccc(CHO)cc21)c1ccc2c(c1)CCC1(CCNC1=O)C2
|
aldehyde
|
halo
|
fea82d98-e656-4336-9c46-2c2ac5e607a7
|
sub
|
Please substitute a thiol in the molecule CCOC(=O)CC(S)C(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(C)NC(=O)c1cc(C)on1)C(C)C with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)CC(S)C(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(C)NC(=O)c1cc(C)on1)C(C)C
|
CCOC(=O)CC(C(=O)[OH])C(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(C)NC(=O)c1cc(C)on1)C(C)C
|
carboxyl
|
thiol
|
fbfb3ad4-41ed-4426-a431-eb206ef07c1a
|
sub
|
Modify the molecule COCC1CCC(CO)[NH+]1CCc1ccc2c(c1)COC2=C1C(=O)Nc2ccccc21 by substituting a hydroxyl with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCC1CCC(CO)[NH+]1CCc1ccc2c(c1)COC2=C1C(=O)Nc2ccccc21
|
COCC1CCC(CC#N)[NH+]1CCc1ccc2c(c1)COC2=C1C(=O)Nc2ccccc21
|
nitrile
|
hydroxyl
|
5f384a0a-c790-49c6-9342-10612ad230bf
|
sub
|
Please substitute a halo in the molecule C[NH+]1CCC([NH+]2CCN(C(=O)C(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)Cc3cc(C(F)(F)F)c4[nH]ncc4c3)CC2)CC1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+]1CCC([NH+]2CCN(C(=O)C(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)Cc3cc(C(F)(F)F)c4[nH]ncc4c3)CC2)CC1
|
C[NH+]1CCC([NH+]2CCN(C(=O)C(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)Cc3cc(C#N)c4[nH]ncc4c3)CC2)CC1
|
nitrile
|
halo
|
53054c44-45ce-4801-9ec3-d0501467d9e1
|
sub
|
Modify the molecule Cc1c(Cl)cccc1NC(C)c1cc2c(s1)CCCC2 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1c(Cl)cccc1NC(C)c1cc2c(s1)CCCC2
|
Cc1c(NC(C)c2cc3c(s2)CCCC3)cccc1C(=O)[OH]
|
carboxyl
|
halo
|
204ef75e-fae2-4f13-b208-f7d5111fec97
|
sub
|
Modify the molecule O=C(c1ccccc1)C(Br)CC[NH+]1CCC(=Cc2ccc(F)cc2)CC1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(c1ccccc1)C(Br)CC[NH+]1CCC(=Cc2ccc(F)cc2)CC1
|
O=C([OH])C(CC[NH+]1CCC(=Cc2ccc(F)cc2)CC1)C(=O)c1ccccc1
|
carboxyl
|
halo
|
8644b97a-b804-49fa-b173-2cbd91670069
|
sub
|
Please substitute a halo in the molecule Cc1cnc(CNC(=O)c2cc(-c3ncc(F)cc3F)cc(-n3nnnc3C(C)C)c2)cn1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cnc(CNC(=O)c2cc(-c3ncc(F)cc3F)cc(-n3nnnc3C(C)C)c2)cn1
|
Cc1cnc(CNC(=O)c2cc(-c3ncc(S)cc3F)cc(-n3nnnc3C(C)C)c2)cn1
|
thiol
|
halo
|
f8c87cef-8f60-4de7-b4b9-e4b5eaf137f1
|
sub
|
Please substitute a halo in the molecule CCC(C)N1C(=O)C(=Cc2ccc(OC(=O)c3ccc(Cl)cc3)cc2)SC1=S with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(C)N1C(=O)C(=Cc2ccc(OC(=O)c3ccc(Cl)cc3)cc2)SC1=S
|
CCC(C)N1C(=O)C(=Cc2ccc(OC(=O)c3ccc(C#N)cc3)cc2)SC1=S
|
nitrile
|
halo
|
202cbbd0-f4ec-4b20-bbde-b9070fdd39b7
|
sub
|
Please substitute a halo in the molecule O=C(N(F)c1ccccc1F)N(F)C(F)(F)[Si]OCO with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(N(F)c1ccccc1F)N(F)C(F)(F)[Si]OCO
|
O=C([OH])N(C(=O)N(F)C(F)(F)[Si]OCO)c1ccccc1F
|
carboxyl
|
halo
|
5a4c58ca-b2d3-43ad-94e3-cd539f5303d1
|
sub
|
Please substitute a hydroxyl in the molecule CC1C(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)c2cc3oc(=O)[nH]c3cc21 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1C(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)c2cc3oc(=O)[nH]c3cc21
|
CC1C(=Cc2cc(C(C)(C)C)c(C#N)c(C(C)(C)C)c2)C(=O)c2cc3oc(=O)[nH]c3cc21
|
nitrile
|
hydroxyl
|
82590341-e7df-4423-9aae-c1b0324abf00
|
sub
|
Please substitute a hydroxyl in the molecule OC1(Cn2cncn2)CCCCC1=C1C=CC(Cl)=CC1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
OC1(Cn2cncn2)CCCCC1=C1C=CC(Cl)=CC1
|
O=C([OH])C1(Cn2cncn2)CCCCC1=C1C=CC(Cl)=CC1
|
carboxyl
|
hydroxyl
|
efa53f41-3d46-4e04-a445-bcf75962bc75
|
sub
|
Please substitute a halo in the molecule NC(=O)c1nn(CC(F)(F)F)c2c1CCc1[nH]nc(Nc3ccccc3)c1-2 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NC(=O)c1nn(CC(F)(F)F)c2c1CCc1[nH]nc(Nc3ccccc3)c1-2
|
CC(=O)C(F)(F)Cn1nc(C(N)=O)c2c1-c1c(Nc3ccccc3)n[nH]c1CC2
|
aldehyde
|
halo
|
f8971cf0-e94f-4b21-935e-ce5f8d1e5d58
|
sub
|
Please substitute a hydroxyl in the molecule COCOCCC(C)CC(C)C(OCOCc1ccccc1)C(C)CC(C)CCO with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCOCCC(C)CC(C)C(OCOCc1ccccc1)C(C)CC(C)CCO
|
COCOCCC(C)CC(C)C(OCOCc1ccccc1)C(C)CC(C)CCNO
|
nitro
|
hydroxyl
|
7970ad4b-fd16-4681-97ac-da183b2639fc
|
sub
|
Please substitute a halo in the molecule CC(=O)C1CCCCN1S(=O)(=O)c1ccc(Br)cc1F with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)C1CCCCN1S(=O)(=O)c1ccc(Br)cc1F
|
CC(=O)C1CCCCN1S(=O)(=O)c1ccc(O)cc1F
|
hydroxyl
|
halo
|
47c80f33-6893-4710-aa23-977faa0b25c9
|
sub
|
Please substitute a nitrile in the molecule N#CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)[O-] with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)[O-]
|
O=C(Cc1cc(F)cc(F)c1)NC(CCS)C(=O)[O-]
|
thiol
|
nitrile
|
1daa9b00-3948-4d7e-9e5d-d5d7e247ea73
|
sub
|
Please substitute a halo in the molecule Cc1cc(C)n(CCC(=O)Nc2ccnn2Cc2ccccc2Br)n1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(C)n(CCC(=O)Nc2ccnn2Cc2ccccc2Br)n1
|
Cc1cc(C)n(CCC(=O)Nc2ccnn2Cc2ccccc2NO)n1
|
nitro
|
halo
|
e16724d1-413e-47b7-8a48-5e4d44714e90
|
sub
|
Modify the molecule CCc1ccc(F)cc1-n1c(C=C(C)C)c(C(=O)N2CC[NH2+]CC2)cc(-c2nc(-c3ccc(C(F)(F)F)nc3)cs2)c1=O by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1ccc(F)cc1-n1c(C=C(C)C)c(C(=O)N2CC[NH2+]CC2)cc(-c2nc(-c3ccc(C(F)(F)F)nc3)cs2)c1=O
|
CCc1ccc(C#N)cc1-n1c(C=C(C)C)c(C(=O)N2CC[NH2+]CC2)cc(-c2nc(-c3ccc(C(F)(F)F)nc3)cs2)c1=O
|
nitrile
|
halo
|
82316a99-333c-4701-9cea-5d34db525c38
|
sub
|
Please substitute a halo in the molecule O=C(c1cc2c(s1)CCCC2)c1cc(F)c(Br)cc1F with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(c1cc2c(s1)CCCC2)c1cc(F)c(Br)cc1F
|
O=C(c1cc(C=O)c2c(s1)CCCC2)c1cc(F)ccc1F
|
aldehyde
|
halo
|
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