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 |
|---|---|---|---|---|---|---|
af5108bd-6726-42ed-93d0-daa566bde1d8
|
delete
|
Modify the molecule O=C1C(SCC(O)c2ccc(F)cc2Cl)C(c2ccc(O)cc2)N1c1ccc(-c2cccnc2)cc1 by removing a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C1C(SCC(O)c2ccc(F)cc2Cl)C(c2ccc(O)cc2)N1c1ccc(-c2cccnc2)cc1
|
O=C1C(SCC(O)c2ccc(F)cc2Cl)C(c2ccccc2)N1c1ccc(-c2cccnc2)cc1
| null |
hydroxyl
|
d102d0ca-6193-4d47-951f-0eb0867d73bd
|
sub
|
Please substitute a halo in the molecule O=C(C=Cc1ccc(Cl)cc1Cl)NCc1ccc(N2CCCC2=O)cc1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(C=Cc1ccc(Cl)cc1Cl)NCc1ccc(N2CCCC2=O)cc1
|
O=C(C=Cc1ccc([N+](=O)[O-])cc1)NCc1ccc(N2CCCC2=O)cc1
|
nitro
|
halo
|
e562bb4d-e01f-4924-9acf-6924735d2bbb
|
delete
|
Modify the molecule C[Si](C)(c1ccccc1)N1Cc2ccccc2-c2ccccc21 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[Si](C)(c1ccccc1)N1Cc2ccccc2-c2ccccc21
|
C[Si](C)N1Cc2ccccc2-c2ccccc21
| null |
benzene
|
60d2cb38-c268-4bf4-94b2-c50f43afeca2
|
add
|
Please add a amine to the molecule Cc1ccc(C(C)[NH2+]CC(C)C[NH+]2CCCC2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C(C)[NH2+]CC(C)C[NH+]2CCCC2)cc1.
|
Cc1ccc(C(C)[NH2+]CC(C)C[NH+]2CCCC2)c(NH2)c1
|
amine
| null |
253b8f31-61fc-4c58-b25b-b70812f7d46d
|
sub
|
Please substitute a halo in the molecule O=C(NCc1ccccc1F)c1ccc2c(c1)CN(S(=O)(=O)c1ccc3c(c1)CCCC3)CCO2 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NCc1ccccc1F)c1ccc2c(c1)CN(S(=O)(=O)c1ccc3c(c1)CCCC3)CCO2
|
O=C(NCc1ccccc1O)c1ccc2c(c1)CN(S(=O)(=O)c1ccc3c(c1)CCCC3)CCO2
|
hydroxyl
|
halo
|
1cf1691b-b295-408f-8cd5-7316bfab4e56
|
delete
|
Please remove a benzene ring from the molecule CCOC12CCCC1N(c1ccccc1)NC(=O)N2.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC12CCCC1N(c1ccccc1)NC(=O)N2.
|
CCOC12CCCC1NNC(=O)N2
| null |
benzene
|
0c5a5f52-0964-4427-99e3-3b526243ffbf
|
sub
|
Please substitute a halo in the molecule O=C(C=Cc1ccc(F)cc1)N1CCN(c2nn3cnnc3c3ccccc23)CC1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(C=Cc1ccc(F)cc1)N1CCN(c2nn3cnnc3c3ccccc23)CC1
|
O=C(C=Cc1ccc(O)cc1)N1CCN(c2nn3cnnc3c3ccccc23)CC1
|
hydroxyl
|
halo
|
643269e4-d3f4-4a77-b8ec-94c0b580bbc1
|
delete
|
Please remove a hydroxyl from the molecule C[NH2+]C(C)(C)C(O)C1=CCCO1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH2+]C(C)(C)C(O)C1=CCCO1.
|
C[NH2+]C(C)(C)CC1=CCCO1
| null |
hydroxyl
|
30f78d8b-f7ae-4d85-96ed-1dc310592033
|
delete
|
Please remove a benzene ring from the molecule CC(=O)Oc1ccccc1C1=NN(C(C)=O)C(c2ccncc2)O1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)Oc1ccccc1C1=NN(C(C)=O)C(c2ccncc2)O1.
|
CC(=O)OC1=NN(C(C)=O)C(c2ccncc2)O1
| null |
benzene
|
230a48e5-614c-4e39-9512-8f3b4db69103
|
sub
|
Please substitute a halo in the molecule CC1CCC(Nc2cc(Cl)cc(C(F)(F)F)c2)CC1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CCC(Nc2cc(Cl)cc(C(F)(F)F)c2)CC1
|
CC(=O)c1cc(NC2CCC(C)CC2)cc(C(F)(F)F)c1
|
aldehyde
|
halo
|
44168957-1d8b-45c0-bb53-db71434eb34c
|
add
|
Modify the molecule CC12CC=C3C(CCC4=CC(=O)CCC43C(F)(F)F)C1=CCC2=O by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC12CC=C3C(CCC4=CC(=O)CCC43C(F)(F)F)C1=CCC2=O
|
CC12CC=C3C(CCC4=CC(=O)CCC43C(F)(F)F)C1=C(O)CC2=O
|
hydroxyl
| null |
90199e30-ecf0-49e3-b562-beea6d664ff4
|
add
|
Please add a benzene ring to the molecule CCOc1cc2c(cc1OCC)CN(C(=O)C(CC)(CC)C[NH3+])CC2.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1cc2c(cc1OCC)CN(C(=O)C(CC)(CC)C[NH3+])CC2.
|
CCOc1cc2c(cc1OC(C)c1ccccc1)CCN(C(=O)C(CC)(CC)C[NH3+])C2
|
benzene
| null |
10a1613b-e76c-423e-9a56-e7b9bf54f7b1
|
delete
|
Please remove a amine from the molecule O=C=NC1=CC=CN2SNC=C12.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C=NC1=CC=CN2SNC=C12.
|
O=C=NC1=CC=CN2SC=C12
| null |
amine
|
6f72f156-851a-40ba-8aa1-d2ca775dac56
|
sub
|
Please substitute a hydroxyl in the molecule COCC([NH3+])CCNC(=O)c1ccc(O)cc1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCC([NH3+])CCNC(=O)c1ccc(O)cc1
|
COCC([NH3+])CCNC(=O)c1ccc(C(=O)[OH])cc1
|
carboxyl
|
hydroxyl
|
eab2a6a9-a6d7-43fb-a17e-118d274d1af5
|
add
|
Modify the molecule O=C([O-])C1Cn2c(n[nH]c2=O)C[NH+]1CC1CCC1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C([O-])C1Cn2c(n[nH]c2=O)C[NH+]1CC1CCC1
|
O=C([O-])C1C(c2ccccc2)n2c(n[nH]c2=O)C[NH+]1CC1CCC1
|
benzene
| null |
cc22e646-e6b6-4f04-b35b-d2a5c1c6b17f
|
add
|
Modify the molecule CCN(Cc1ccc(OC)cc1)C(=O)CN1CSCC1=O by adding a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCN(Cc1ccc(OC)cc1)C(=O)CN1CSCC1=O
|
CCN(Cc1ccc(OC)c(N)c1)C(=O)CN1CSCC1=O
|
amine
| 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 |
04459a49-140b-4dc3-9e8f-47aee0596eb1
|
add
|
Please add a hydroxyl to the molecule O=C(NCC1CC1)C1CCCN(C(=O)C2(O)CCCC2)C1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NCC1CC1)C1CCCN(C(=O)C2(O)CCCC2)C1.
|
O=C(NCC1CC1)C1CCCN(C(=O)C2(O)CCC(O)C2)C1
|
hydroxyl
| null |
724bb8c8-066b-4e23-8f42-8cbce96ca062
|
sub
|
Please substitute a halo in the molecule CC1(C)C2CC=C(CN(CC[NH+]3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)C(=O)Nc3ccc(Cl)c(Cl)c3)C1C2 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1(C)C2CC=C(CN(CC[NH+]3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)C(=O)Nc3ccc(Cl)c(Cl)c3)C1C2
|
CC(=O)c1ccc(NC(=O)N(CC[NH+]2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)CC2=CCC3CC2C3(C)C)cc1Cl
|
aldehyde
|
halo
|
27deec2c-69a1-4e7e-878b-f71eee09232a
|
delete
|
Please remove a benzene ring from the molecule CC(C)(C)c1ccc(NC(=O)CCC(=O)NC2CCC(Cc3ccccc3)([NH+]3CCOCC3)CC2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)c1ccc(NC(=O)CCC(=O)NC2CCC(Cc3ccccc3)([NH+]3CCOCC3)CC2)cc1.
|
CC(C)(C)c1ccc(NC(=O)CCC(=O)NC2CCC(C)([NH+]3CCOCC3)CC2)cc1
| null |
benzene
|
f64c9eb5-052b-45ce-81b3-328a5ac36994
|
delete
|
Modify the molecule O=C(Oc1ccc(-c2cc(=S)ss2)cc1)c1ccc(OCCCCO[N+](=O)[O-])cc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Oc1ccc(-c2cc(=S)ss2)cc1)c1ccc(OCCCCO[N+](=O)[O-])cc1
|
O=C(OCCCCO[N+](=O)[O-])Oc1ccc(-c2cc(=S)ss2)cc1
| null |
benzene
|
4b7ffc39-665d-4201-ad2b-ef4d434b2a00
|
delete
|
Please remove a hydroxyl from the molecule CC1=CC(C(O)C(C)C)C(=O)O1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1=CC(C(O)C(C)C)C(=O)O1.
|
CC1=CC(CC(C)C)C(=O)O1
| null |
hydroxyl
|
b6b8edb7-d0cc-45b0-bb81-d3d12d5ff283
|
delete
|
Please remove a amine from the molecule C=CCNC(NCC[NH+]1CCCCC1)=[NH+]C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CCNC(NCC[NH+]1CCCCC1)=[NH+]C.
|
C=CCC(NCC[NH+]1CCCCC1)=[NH+]C
| null |
amine
|
13a1fcfb-05cf-4499-8202-c49ebfb695b0
|
delete
|
Please remove a halo from the molecule COC(=O)NCCc1c[nH]c2cc(F)ccc12.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)NCCc1c[nH]c2cc(F)ccc12.
|
COC(=O)NCCc1c[nH]c2ccccc12
| null |
halo
|
631b298b-3e2e-4ce6-9635-7e83b24b0554
|
sub
|
Please substitute a halo in the molecule CCCCCCCCCCCCCCCCCC(OC(=O)C(OC)(c1ccccc1)C(F)(F)F)C1(C(=O)OC)COC(C(C)(C)C)N1C=O with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCCCCCCCCCCCCCC(OC(=O)C(OC)(c1ccccc1)C(F)(F)F)C1(C(=O)OC)COC(C(C)(C)C)N1C=O
|
CCCCCCCCCCCCCCCCCC(OC(=O)C(OC)(c1ccccc1)C(O)(F)F)C1(C(=O)OC)COC(C(C)(C)C)N1C=O
|
hydroxyl
|
halo
|
d99c7914-78f2-4eb6-ba0b-e8af77ff7277
|
add
|
Modify the molecule CCC(C)NC(=O)CCCCCn1c(=S)[nH]c2c([nH]c3ccc(OC)cc32)c1=O by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(C)NC(=O)CCCCCn1c(=S)[nH]c2c([nH]c3ccc(OC)cc32)c1=O
|
CCC(C)NC(=O)CCC(O)CCn1c(=S)[nH]c2c([nH]c3ccc(OC)cc32)c1=O
|
hydroxyl
| null |
5af65bc3-dc39-40b1-8261-bb7969479a8f
|
sub
|
Please substitute a halo in the molecule CC=COc1ccc(C2CCCCC2)c(F)c1F with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC=COc1ccc(C2CCCCC2)c(F)c1F
|
CC=COc1ccc(C2CCCCC2)c([N+](=O)[O-])c1F
|
nitro
|
halo
|
5c07b1db-643e-4049-89d7-f4d876dfabeb
|
delete
|
Modify the molecule Nc1ccccc1OCCS(=O)(=O)N1CCCSCC1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Nc1ccccc1OCCS(=O)(=O)N1CCCSCC1
|
NOCCS(=O)(=O)N1CCCSCC1
| null |
benzene
|
3fa60320-e70e-4c7c-9b68-2fec39d571d2
|
sub
|
Modify the molecule CCc1ccc(C(=O)Cn2ccnc2C#N)s1 by substituting a nitrile with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1ccc(C(=O)Cn2ccnc2C#N)s1
|
CCc1ccc(C(=O)Cn2ccnc2C(=O)[OH])s1
|
carboxyl
|
nitrile
|
1dbd2466-8a56-49e7-9b40-0a3a43c5e43d
|
delete
|
Please remove a benzene ring from the molecule COc1ccc(-c2cc(C[NH+]3CCN(c4ccccc4[N+](=O)[O-])CC3)on2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(-c2cc(C[NH+]3CCN(c4ccccc4[N+](=O)[O-])CC3)on2)cc1.
|
COc1ccc(-c2cc(C[NH+]3CCN([N+](=O)[O-])CC3)on2)cc1
| null |
benzene
|
fa3c411e-c13c-46fd-b3ba-700113f86f9c
|
delete
|
Modify the molecule CCNC(NCCC(C)C)=[NH+]CCCc1nc(C)no1 by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCNC(NCCC(C)C)=[NH+]CCCc1nc(C)no1
|
CCNC(CCCc1nc(C)no1)NCCC(C)C
| null |
amine
|
78eda358-c732-484d-94ad-e9bf648948a9
|
add
|
Modify the molecule CCc1ccc(C2SCC(=O)N2Cc2ccccn2)cc1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1ccc(C2SCC(=O)N2Cc2ccccn2)cc1
|
CC(c1ccccc1)c1ccc(C2SCC(=O)N2Cc2ccccn2)cc1
|
benzene
| 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 |
af1ec4f9-bb66-4f93-b542-655aaf13f56f
|
add
|
Modify the molecule CCC1(CC)CCN(C(=O)n2cc[n+](C)c2)C1 by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC1(CC)CCN(C(=O)n2cc[n+](C)c2)C1
|
CCC1(C(C)C(=O)O)CCN(C(=O)n2cc[n+](C)c2)C1
|
carboxyl
| null |
fe932939-3eac-4797-91b8-a566b051c358
|
delete
|
Modify the molecule CC(C)S(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)=NCC2 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)S(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)=NCC2
|
CC(C)S(=O)(=O)NCCOc1ccc2c(c1)C(C1(Cl)CCC1)=NCC2
| null |
benzene
|
b89580a0-afbb-4a56-aefc-632de7d8d714
|
add
|
Modify the molecule C=C(COC1CCCC(OCc2nc(-c3cccc(C)c3)oc2C)C1)C(=O)OCC by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=C(COC1CCCC(OCc2nc(-c3cccc(C)c3)oc2C)C1)C(=O)OCC
|
C=C(COC1CCCC(OCc2nc(-c3cccc(C)c3)oc2Cc2ccccc2)C1)C(=O)OCC
|
benzene
| null |
c6d1fcb0-41db-47fc-bcde-dd3a0667088c
|
sub
|
Please substitute a halo in the molecule COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2ccccc2F)CC1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2ccccc2F)CC1
|
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1
|
nitro
|
halo
|
33ac6725-59e7-46cf-b40d-b8b83f44aee3
|
add
|
Please add a amine to the molecule O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1ccc(C(=O)c2ccccc2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1ccc(C(=O)c2ccccc2)cc1.
|
Nc1cc(NC2=C(c3ccc(Cl)cc3)C(=O)NC2=O)ccc1C(=O)c1ccccc1
|
amine
| null |
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
|
de6ff071-153a-4d1f-a67f-027ea56f7884
|
delete
|
Please remove a amine from the molecule Cc1ccc(CCNS(=O)(=O)c2ccc(F)cc2F)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(CCNS(=O)(=O)c2ccc(F)cc2F)cc1.
|
Cc1ccc(CCS(=O)(=O)c2ccc(F)cc2F)cc1
| null |
amine
|
3559c254-7478-4daa-ba05-0f76df7fc0ba
|
delete
|
Modify the molecule COC(=O)NC1=[NH+]CC(c2ccc(C)cc2)CN1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)NC1=[NH+]CC(c2ccc(C)cc2)CN1
|
COC(=O)NC1=[NH+]CC(C)CN1
| null |
benzene
|
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
|
d762519f-b8f9-4ce9-bb89-cd5bf97d8047
|
add
|
Please add a hydroxyl to the molecule CCOC(=O)C([NH3+])CSCCC(=O)OC.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)C([NH3+])CSCCC(=O)OC.
|
CCOC(=O)C([NH3+])C(O)SCCC(=O)OC
|
hydroxyl
| null |
be3bee14-4cae-4c7d-8018-4e9e57d039a2
|
add
|
Please add a benzene ring to the molecule COc1ccc(C2Nc3ccccc3C(=O)N2NS(C)(=O)=O)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(C2Nc3ccccc3C(=O)N2NS(C)(=O)=O)cc1.
|
COc1ccc(C2(c3ccccc3)Nc3ccccc3C(=O)N2NS(C)(=O)=O)cc1
|
benzene
| null |
aa72b4a4-7e47-4003-a1f3-4e20e2592beb
|
add
|
Modify the molecule CCCCCCCCCCOCC(O)C[NH2+]CCO by adding a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCCCCCCOCC(O)C[NH2+]CCO
|
CCCCCCCCCC(CC=O)OCC(O)C[NH2+]CCO
|
aldehyde
| null |
9ecc2a27-d38b-4e15-bdbb-244a0c887cc8
|
sub
|
Please substitute a hydroxyl in the molecule O=C(Nc1ccc2c(c1)CCCO2)N1CCC(O)CC12CCC2 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Nc1ccc2c(c1)CCCO2)N1CCC(O)CC12CCC2
|
N#CC1CCN(C(=O)Nc2ccc3c(c2)CCCO3)C2(CCC2)C1
|
nitrile
|
hydroxyl
|
eb0c5e7c-3e9b-4feb-8588-46fbf11f6729
|
add
|
Modify the molecule CC(O)C[NH+](Cc1nnc(-c2cccc(Cl)c2)o1)C1CCCCC1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(O)C[NH+](Cc1nnc(-c2cccc(Cl)c2)o1)C1CCCCC1
|
CC(O)C[NH+](Cc1nnc(-c2cccc(Cl)c2)o1)C1CCCCC1O
|
hydroxyl
| null |
7dcbbf9b-03a1-4662-b1a9-28f0dad5018e
|
add
|
Modify the molecule Cc1ccc(N(C)C(=O)CSc2nnc(C)n2-c2cc(C)ccc2C)cc1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(N(C)C(=O)CSc2nnc(C)n2-c2cc(C)ccc2C)cc1
|
Cc1ccc(N(C)C(=O)CSc2nnc(C)n2-c2c(C)ccc(C)c2O)cc1
|
hydroxyl
| null |
e784e981-047f-4af5-a74e-186ad079f31e
|
delete
|
Please remove a halo from the molecule C[NH2+]CC(=O)c1c(O)ccc2cc(Br)ccc12.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH2+]CC(=O)c1c(O)ccc2cc(Br)ccc12.
|
C[NH2+]CC(=O)c1c(O)ccc2ccccc12
| null |
halo
|
b532a19a-c85d-485d-b9d4-0be4981d0365
|
sub
|
Please substitute a halo in the molecule CC(C[NH2+]Cc1ccc(I)cc1)N1CCCC1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C[NH2+]Cc1ccc(I)cc1)N1CCCC1
|
CC(C[NH2+]Cc1ccc(S)cc1)N1CCCC1
|
thiol
|
halo
|
d2cd2143-754f-4b4e-ac7a-11d384929665
|
sub
|
Please substitute a hydroxyl in the molecule C#CCN(CC)C(=O)CCC(C)O with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C#CCN(CC)C(=O)CCC(C)O
|
C#CCN(CC)C(=O)CCC(C)C#N
|
nitrile
|
hydroxyl
|
232909c8-f34b-4b05-aecd-b9834d34fc6b
|
sub
|
Please substitute a halo in the molecule Nc1ccc(Cl)c(Br)c1CC(=O)[O-] with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Nc1ccc(Cl)c(Br)c1CC(=O)[O-]
|
Nc1ccc(O)c(Br)c1CC(=O)[O-]
|
hydroxyl
|
halo
|
f9cd6cbc-0bc8-4476-8a5d-a996be188a83
|
sub
|
Modify the molecule CCOC(=O)c1ccc(NC(=O)N2CCc3[nH]c(Cc4ccccc4F)nc(=O)c3C2)cc1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)c1ccc(NC(=O)N2CCc3[nH]c(Cc4ccccc4F)nc(=O)c3C2)cc1
|
CCOC(=O)c1ccc(NC(=O)N2CCc3[nH]c(Cc4ccccc4[N+](=O)[O-])nc(=O)c3C2)cc1
|
nitro
|
halo
|
35420f96-4de3-42ae-9ef8-1e7d8e7ee51e
|
add
|
Modify the molecule O=C(Nc1nncs1)c1ccc(N(CCO)C2CCC2)nc1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Nc1nncs1)c1ccc(N(CCO)C2CCC2)nc1
|
O=C(Nc1nncs1)c1ccc(N(CCO)C2(O)CCC2)nc1
|
hydroxyl
| null |
591044fb-64cc-40d5-b457-ec4e06b53927
|
add
|
Modify the molecule O=C(CC1(c2ccccc2)CCN(C(=O)[O-])CC1)NCc1ccc(C(F)(F)F)cc1 by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(CC1(c2ccccc2)CCN(C(=O)[O-])CC1)NCc1ccc(C(F)(F)F)cc1
|
O=C(CC1(c2ccccc2)CCN(C(=O)[O-])C(C(=O)O)C1)NCc1ccc(C(F)(F)F)cc1
|
carboxyl
| null |
cf5f5daf-2f61-4a1d-ac03-077db94cec64
|
sub
|
Please substitute a halo in the molecule NC(=O)c1sc2c(ccc(=O)n2-c2ccccc2Cl)c1-c1ccccc1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NC(=O)c1sc2c(ccc(=O)n2-c2ccccc2Cl)c1-c1ccccc1
|
NC(=O)c1sc2c(ccc(=O)n2-c2ccccc2S)c1-c1ccccc1
|
thiol
|
halo
|
6eee3f00-4354-49e0-b041-0fa02b7e3836
|
delete
|
Please remove a benzene ring from the molecule C=C(C=CC=C1N(CCC(C)C)c2cc3ccccc3cc2C1(C)Cc1ccccc1)C(C)(Cc1ccccc1)c1cc(OC)ccc1C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=C(C=CC=C1N(CCC(C)C)c2cc3ccccc3cc2C1(C)Cc1ccccc1)C(C)(Cc1ccccc1)c1cc(OC)ccc1C.
|
C=C(C=CC=C1N(CCC(C)C)c2cc3ccccc3cc2C1(C)Cc1ccccc1)C(C)(C)c1cc(OC)ccc1C
| null |
benzene
|
54714b45-4ba2-4f16-b4e0-8fa770e27e51
|
delete
|
Modify the molecule CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4C[NH+](C)CC(C)c4ccccc4)cc3)cc2)CC1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4C[NH+](C)CC(C)c4ccccc4)cc3)cc2)CC1
|
CCOC(=O)C1(c2ccc(-c3onc(C)c3C[NH+](C)CC(C)c3ccccc3)cc2)CC1
| null |
benzene
|
c6533fc0-a023-4f35-82c9-9a28dd848c8e
|
sub
|
Please substitute a halo in the molecule FC(F)(F)c1cccc(OCC2CC[NH+](CC3COCCOC3)CC2)n1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
FC(F)(F)c1cccc(OCC2CC[NH+](CC3COCCOC3)CC2)n1
|
O=Cc1cccc(OCC2CC[NH+](CC3COCCOC3)CC2)n1
|
aldehyde
|
halo
|
b4ddef0f-c75d-4da0-b2c0-bebb4c95f03d
|
sub
|
Modify the molecule OCCc1ccc(C(F)(F)F)c(F)c1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
OCCc1ccc(C(F)(F)F)c(F)c1
|
ONC(F)(F)c1ccc(CCO)cc1F
|
nitro
|
halo
|
6d0111ab-516c-4655-9852-09d180d4843e
|
sub
|
Please substitute a hydroxyl in the molecule CC(C)COC(=O)NC(C)(C)CCO with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)COC(=O)NC(C)(C)CCO
|
CC(=O)CCC(C)(C)NC(=O)OCC(C)C
|
aldehyde
|
hydroxyl
|
1bfff9b7-eaec-4268-9928-fd75c756fcda
|
add
|
Please add a carboxyl to the molecule CCC(NS(=O)(=O)Cc1ccc(Cl)c(Cl)c1)c1ccc(OC)c(C)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(NS(=O)(=O)Cc1ccc(Cl)c(Cl)c1)c1ccc(OC)c(C)c1.
|
CCC(NS(=O)(=O)Cc1ccc(Cl)c(Cl)c1)c1ccc(OC)c(C)c1C(=O)O
|
carboxyl
| null |
825f6d9f-7d48-4803-a98c-8bcdbd318bd5
|
delete
|
Please remove a benzene ring from the molecule CNC(=O)c1ccc(CN(Cc2ccco2)C(=O)C=Cc2cccc(C(F)(F)F)c2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CNC(=O)c1ccc(CN(Cc2ccco2)C(=O)C=Cc2cccc(C(F)(F)F)c2)cc1.
|
CNC(=O)c1ccc(CN(Cc2ccco2)C(=O)C=CC(F)(F)F)cc1
| null |
benzene
|
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
|
25065820-d90c-4291-8dec-eb5f9698ad32
|
add
|
Please add a carboxyl to the molecule Cc1ccc(Oc2ccccc2NC(=O)c2ccccc2C)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(Oc2ccccc2NC(=O)c2ccccc2C)cc1.
|
Cc1ccc(Oc2cc(C(=O)O)ccc2NC(=O)c2ccccc2C)cc1
|
carboxyl
| 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 |
5e20fbea-16b9-4367-a898-1f69808224b2
|
sub
|
Modify the molecule CCOC(=O)C1CCCN(C(=O)C(C#N)=C2C=CC(=O)C=C2)C1 by substituting a nitrile with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)C1CCCN(C(=O)C(C#N)=C2C=CC(=O)C=C2)C1
|
CCOC(=O)C1CCCN(C(=O)C(S)=C2C=CC(=O)C=C2)C1
|
thiol
|
nitrile
|
b64ae4c3-7c10-4a39-990f-3713bde34f51
|
add
|
Please add a benzene ring to the molecule CC1CC(CCCCCC(=O)C2OC2CCCC=O)OC(C)(C)O1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CC(CCCCCC(=O)C2OC2CCCC=O)OC(C)(C)O1.
|
CC1CC(C(CCCCC(=O)C2OC2CCCC=O)c2ccccc2)OC(C)(C)O1
|
benzene
| null |
bfe5335e-44a1-44b7-9e12-e6cafc79330a
|
sub
|
Please substitute a nitrile in the molecule Cn1cc(N2CC3(CCN(C(=O)C4(C#N)CCCC4)C3)CC2=O)cn1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cn1cc(N2CC3(CCN(C(=O)C4(C#N)CCCC4)C3)CC2=O)cn1
|
CC(=O)C1(C(=O)N2CCC3(CC(=O)N(c4cnn(C)c4)C3)C2)CCCC1
|
aldehyde
|
nitrile
|
a250f6fe-ab39-4d01-a41b-2e92d5f09f88
|
add
|
Modify the molecule CC([NH3+])(c1nc2c([nH]1)CCCC2)C1CCCCC1 by adding a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC([NH3+])(c1nc2c([nH]1)CCCC2)C1CCCCC1
|
CC([NH3+])(c1nc2c([nH]1)CC(CC=O)CC2)C1CCCCC1
|
aldehyde
| null |
e480a58a-328f-4d5e-b7f4-1c6a83cbc416
|
add
|
Please add a hydroxyl to the molecule COc1ccc(Cl)cc1NC(=O)C(C)CC#N.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(Cl)cc1NC(=O)C(C)CC#N.
|
COc1c(O)cc(Cl)cc1NC(=O)C(C)CC#N
|
hydroxyl
| null |
74406f8a-82f3-4530-84eb-369541a66cca
|
delete
|
Modify the molecule O=C(CN1C(=O)SC(=Cc2cccc(OCc3ccccc3)c2)C1=O)Nc1cccc2ccccc12 by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(CN1C(=O)SC(=Cc2cccc(OCc3ccccc3)c2)C1=O)Nc1cccc2ccccc12
|
O=C(S)C(Cc1cccc(OCc2ccccc2)c1)C(=O)Nc1cccc2ccccc12
| null |
amide
|
b29c1214-27ee-4036-b984-b7e018e4b79c
|
sub
|
Please substitute a halo in the molecule CC1=C(OCCn2c([O-])cn(C)c2=O)C=CC(C[NH+](CC2CCC(C(=O)[O-])CC2)C(C)c2ccc(Cl)c(Cl)c2)C1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1=C(OCCn2c([O-])cn(C)c2=O)C=CC(C[NH+](CC2CCC(C(=O)[O-])CC2)C(C)c2ccc(Cl)c(Cl)c2)C1
|
CC1=C(OCCn2c([O-])cn(C)c2=O)C=CC(C[NH+](CC2CCC(C(=O)[O-])CC2)C(C)c2ccc(O)c(Cl)c2)C1
|
hydroxyl
|
halo
|
0b559f73-7930-4941-baf4-34257a0a89a0
|
sub
|
Please substitute a halo in the molecule Cc1ccc(C)c(NC(=O)C=Cc2c(Cl)nc3ccccn23)c1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C)c(NC(=O)C=Cc2c(Cl)nc3ccccn23)c1
|
CC(=O)c1nc2ccccn2c1C=CC(=O)Nc1cc(C)ccc1C
|
aldehyde
|
halo
|
e979cf3b-311a-4ecc-b4b2-1874cfe7533c
|
delete
|
Modify the molecule CN(C)C(=O)c1ccc(N)cc1N1CCn2cnnc2C1 by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN(C)C(=O)c1ccc(N)cc1N1CCn2cnnc2C1
|
CCc1(N2CCn3cnnc3C2)cc(N)cc1
| null |
amide
|
a4a81806-37b0-4f9b-a441-efd48f1135e7
|
sub
|
Modify the molecule Cc1ccc(N2C(=O)C(Cc3ccccc3C)SC2=C(C#N)C(=O)Nc2ccccc2)cc1C by substituting a nitrile with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(N2C(=O)C(Cc3ccccc3C)SC2=C(C#N)C(=O)Nc2ccccc2)cc1C
|
Cc1ccc(N2C(=O)C(Cc3ccccc3C)SC2=C(O)C(=O)Nc2ccccc2)cc1C
|
hydroxyl
|
nitrile
|
ca9d5f3e-2adc-44ca-925c-274532d26cee
|
delete
|
Please remove a amide from the molecule C[NH2+]C(C)(C)C(=O)N(C)c1cc(C)c(OC)c(C)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH2+]C(C)(C)C(=O)N(C)c1cc(C)c(OC)c(C)c1.
|
C[NH2+]CCCc1cc(C)c(OC)c(C)c1
| null |
amide
|
adaff2c9-410f-4b7e-a607-e473a4c782de
|
sub
|
Please substitute a halo in the molecule CN(CCO)C(=O)c1cnn(-c2ccccc2Cl)c1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN(CCO)C(=O)c1cnn(-c2ccccc2Cl)c1
|
CN(CCO)C(=O)c1cnn(-c2ccccc2C#N)c1
|
nitrile
|
halo
|
3766ae31-8bc6-436d-88de-aac2a6549a0b
|
sub
|
Modify the molecule C[NH+](Cn1ccc(Br)n1)C1CCC1 by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+](Cn1ccc(Br)n1)C1CCC1
|
C[NH+](Cn1ccc(C#N)n1)C1CCC1
|
nitrile
|
halo
|
c962db42-fb4a-4301-adb1-c4eccb0742a8
|
sub
|
Please substitute a halo in the molecule CCCc1cc(NC)nc(-c2ccc(Cl)c(F)c2)n1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCc1cc(NC)nc(-c2ccc(Cl)c(F)c2)n1
|
CCCc1cc(NC)nc(-c2ccc(S)c(F)c2)n1
|
thiol
|
halo
|
6c0ec257-92f2-4462-aeec-b42f164fb984
|
delete
|
Please remove a benzene ring from the molecule CCOC(C)(Cc1ccccc1C)C(=O)[O-].
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(C)(Cc1ccccc1C)C(=O)[O-].
|
CCOC(C)(CC)C(=O)[O-]
| null |
benzene
|
1076f61d-d248-4186-9acc-264b6cb89e01
|
add
|
Please add a hydroxyl to the molecule CCCCN(CCCC)C(=O)NCCc1ccccc1F.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCN(CCCC)C(=O)NCCc1ccccc1F.
|
CCCCN(CCC(C)O)C(=O)NCCc1ccccc1F
|
hydroxyl
| null |
70df55d7-d6b0-48aa-9fb8-b900214e124d
|
delete
|
Modify the molecule O=C(NC1CCCC1)c1cc2cc(Cl)ccc2[nH]1 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NC1CCCC1)c1cc2cc(Cl)ccc2[nH]1
|
O=C(NC1CCCC1)c1cc2ccccc2[nH]1
| null |
halo
|
c1f66cb1-6c2c-4572-b963-b7ada709927e
|
delete
|
Please remove a amide from the molecule Cc1ccc(CN(Cc2ccco2)C(=O)CCC(=O)c2ccc(C)s2)s1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(CN(Cc2ccco2)C(=O)CCC(=O)c2ccc(C)s2)s1.
|
Cc1ccc(C(=O)CC(Cc2ccco2)c2ccc(C)s2)s1
| null |
amide
|
9286835d-3133-4ce2-87b2-e9b2f30b9c31
|
sub
|
Please substitute a halo in the molecule CCCCN(CC(=O)Nc1cccc(Cl)c1Cl)C(C)=O with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCN(CC(=O)Nc1cccc(Cl)c1Cl)C(C)=O
|
CCCCN(CC(=O)Nc1cccc(C(=O)O)c1Cl)C(C)=O
|
carboxyl
|
halo
|
1e839a98-df74-4a0a-ac9e-dbe956878bf0
|
add
|
Please add a hydroxyl to the molecule Cc1c(Cl)cccc1NC(=O)c1ccnc(Nc2ccc(Cl)cc2)n1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1c(Cl)cccc1NC(=O)c1ccnc(Nc2ccc(Cl)cc2)n1.
|
Cc1c(Cl)cccc1NC(=O)c1ccnc(Nc2ccc(Cl)c(O)c2)n1
|
hydroxyl
| null |
3b85bc49-7ccf-4a4e-acb1-c89fe2626ba7
|
sub
|
Please substitute a halo in the molecule Cc1ccc(F)cc1Oc1ccc(CC[NH3+])cc1Br with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(F)cc1Oc1ccc(CC[NH3+])cc1Br
|
Cc1ccc(O)cc1Oc1ccc(CC[NH3+])cc1Br
|
hydroxyl
|
halo
|
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 |
a7d4292b-0aec-4629-8efe-92778d66c913
|
sub
|
Please substitute a halo in the molecule CC(NC(=O)N1CC[NH+]2CCOCC2C1)c1nc(-c2cccc(F)c2)no1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(NC(=O)N1CC[NH+]2CCOCC2C1)c1nc(-c2cccc(F)c2)no1
|
CC(NC(=O)N1CC[NH+]2CCOCC2C1)c1nc(-c2cccc(C#N)c2)no1
|
nitrile
|
halo
|
f689891d-6073-4035-b171-e8bf44783b97
|
delete
|
Please remove a halo from the molecule O=C(COc1ccc(Cl)c2cccnc12)N1CCCC1C1CCOCC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(COc1ccc(Cl)c2cccnc12)N1CCCC1C1CCOCC1.
|
O=C(COc1cccc2cccnc12)N1CCCC1C1CCOCC1
| null |
halo
|
4009eac8-3938-46ca-8592-68a595533092
|
sub
|
Please substitute a halo in the molecule CCOC(=O)c1oc2ccc(Br)cc2c1N(C(=O)OCC)C1CCOC(CC)C1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)c1oc2ccc(Br)cc2c1N(C(=O)OCC)C1CCOC(CC)C1
|
CCOC(=O)c1oc2ccc(C#N)cc2c1N(C(=O)OCC)C1CCOC(CC)C1
|
nitrile
|
halo
|
6dedc7e8-9671-4460-84f7-45fa1f75042b
|
sub
|
Please substitute a hydroxyl in the molecule O=C(C1CCCN1c1nccc(Nc2ccccc2)n1)N1CCC(O)C1 with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(C1CCCN1c1nccc(Nc2ccccc2)n1)N1CCC(O)C1
|
O=C(C1CCCN1c1nccc(Nc2ccccc2)n1)N1CCC(I)C1
|
halo
|
hydroxyl
|
336ea881-cfc2-4bd5-8087-bf236777905c
|
delete
|
Modify the molecule CCNc1ccc(Cl)c(C[NH+]2CC(CO)OC(C)(C)C2)n1 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCNc1ccc(Cl)c(C[NH+]2CC(CO)OC(C)(C)C2)n1
|
CCNc1cccc(C[NH+]2CC(CO)OC(C)(C)C2)n1
| null |
halo
|
518c1e96-3ceb-433e-90c0-2df5a1ecbde9
|
add
|
Please add a aldehyde to the molecule O=C(Nc1ccccc1C(=O)N1CCOCC1)c1cc(-c2ccco2)n(-c2cccc(Cl)c2)n1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Nc1ccccc1C(=O)N1CCOCC1)c1cc(-c2ccco2)n(-c2cccc(Cl)c2)n1.
|
O=CCc1ccc(C(=O)N2CCOCC2)c(NC(=O)c2cc(-c3ccco3)n(-c3cccc(Cl)c3)n2)c1
|
aldehyde
| null |
3f68cd40-4283-4eec-8cf2-58408508eee7
|
delete
|
Modify the molecule [NH3+]CCNC(=O)C1CCCN(C(=O)CCn2cnc3ccccc3c2=O)C1 by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>.
|
[NH3+]CCNC(=O)C1CCCN(C(=O)CCn2cnc3ccccc3c2=O)C1
|
[NH3+]CCNC(=O)C1CCCC1Cn1cnc2ccccc2c1=O
| null |
amide
|
ba825141-3b5f-4d55-9f3d-9e17c3dfb6af
|
add
|
Please add a amine to the molecule Cc1ccc2cc(NC(=O)CCCCNS(=O)C(C)C)ccc2n1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc2cc(NC(=O)CCCCNS(=O)C(C)C)ccc2n1.
|
Cc1ccc2cc(NC(=O)CCCCNS(=O)C(C)(C)N)ccc2n1
|
amine
| null |
3896faca-4159-42f2-a0d2-75a07f724e7e
|
delete
|
Modify the molecule CC(=O)c1ccc2noc(-c3ccc(N4CCCCC4)cc3)c2c1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)c1ccc2noc(-c3ccc(N4CCCCC4)cc3)c2c1
|
CC(=O)c1ccc2noc(N3CCCCC3)c2c1
| null |
benzene
|
d98c5035-59d7-4dc4-8895-343521a30453
|
sub
|
Modify the molecule COC(=O)C1(c2ccc(O)c(C(C)=N)c2)CC1 by substituting a hydroxyl with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)C1(c2ccc(O)c(C(C)=N)c2)CC1
|
COC(=O)C1(c2ccc(C(=O)[OH])c(C(C)=N)c2)CC1
|
carboxyl
|
hydroxyl
|
d0081828-73b3-4599-bc50-a37473615c06
|
sub
|
Please substitute a halo in the molecule CC(OC1OCCC(C2CCC(C[NH3+])O2)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(OC1OCCC(C2CCC(C[NH3+])O2)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
|
CC(OC1OCCC(C2CCC(C[NH3+])O2)C1c1ccccc1)c1cc(C(O)(F)F)cc(C(F)(F)F)c1
|
hydroxyl
|
halo
|
c8d29052-1eca-46d2-a469-61aafcd648c9
|
sub
|
Modify the molecule CCNC(CC1CCCN(S(C)(=O)=O)C1)CC(F)(F)F by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCNC(CC1CCCN(S(C)(=O)=O)C1)CC(F)(F)F
|
CCNC(CC1CCCN(S(C)(=O)=O)C1)CC(F)(F)S
|
thiol
|
halo
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.