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 |
|---|---|---|---|---|---|---|
d6588982-8c08-4756-b312-0f87664534d9
|
sub
|
Please substitute a halo in the molecule CC1CN(c2ncc(CC(O)CO)cc2Cl)CCN1C(=O)Nc1nc2ccc(Cl)cc2s1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CN(c2ncc(CC(O)CO)cc2Cl)CCN1C(=O)Nc1nc2ccc(Cl)cc2s1
|
CC1CN(c2ncc(CC(O)CO)cc2C#N)CCN1C(=O)Nc1nc2ccc(Cl)cc2s1
|
nitrile
|
halo
|
1d7fcdb9-9dfc-4015-8a2b-7862aa372773
|
delete
|
Please remove a halo from the molecule O=C(CCOCC(F)(F)F)N1CCN(c2ccccc2)CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(CCOCC(F)(F)F)N1CCN(c2ccccc2)CC1.
|
O=C(CCOCC(F)F)N1CCN(c2ccccc2)CC1
| null |
halo
|
5b5ff361-1f1f-480e-8011-4fa4d3067fc9
|
sub
|
Modify the molecule CC(C)CCNC(=O)CCNc1ccc(F)cc1F by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)CCNC(=O)CCNc1ccc(F)cc1F
|
CC(C)CCNC(=O)CCNc1ccc(C(=O)O)cc1F
|
carboxyl
|
halo
|
d041e3a2-e076-461a-b949-83f6fcba9f25
|
add
|
Please add a hydroxyl to the molecule Cc1nn(C)c2ncc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)cc12.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nn(C)c2ncc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)cc12.
|
Cc1nn(C)c2ncc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)c(O)c12
|
hydroxyl
| null |
05e31d36-f20b-4b60-a3df-8d3288e42afd
|
sub
|
Modify the molecule CC1OCC(O)(CO)CC1NC(=O)OC(C)(C)C by substituting a hydroxyl with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1OCC(O)(CO)CC1NC(=O)OC(C)(C)C
|
CC(=O)C1(CO)COC(C)C(NC(=O)OC(C)(C)C)C1
|
aldehyde
|
hydroxyl
|
6638ce20-3a18-4307-ac78-19b3c9fbbe97
|
delete
|
Modify the molecule Cc1c(CC(C)O)c(=O)oc2cc(OCC(=O)Nc3cccc([N+](=O)[O-])c3)c(Cl)cc12 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1c(CC(C)O)c(=O)oc2cc(OCC(=O)Nc3cccc([N+](=O)[O-])c3)c(Cl)cc12
|
Cc1c(CC(C)O)c(=O)oc2cc(OCC(=O)Nc3cccc([N+](=O)[O-])c3)ccc12
| null |
halo
|
6dd6288a-b51c-48e3-a5b3-46e2f867f7b5
|
add
|
Modify the molecule CCC=CCC(C)c1cc(Cl)c(OC)c(Cl)c1 by adding a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC=CCC(C)c1cc(Cl)c(OC)c(Cl)c1
|
CCC=CCC(C)(S)c1cc(Cl)c(OC)c(Cl)c1
|
thiol
| null |
d8ef612e-1762-4134-a503-67d1871183dc
|
add
|
Modify the molecule C=C1CCCOC1=CC(=CC)C(CC(=O)OC)[NH2+]CC by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=C1CCCOC1=CC(=CC)C(CC(=O)OC)[NH2+]CC
|
C=C1CCCOC1=CC(=CC)C(CC(=O)OCO)[NH2+]CC
|
hydroxyl
| null |
d3fe4839-e351-41f2-ac52-7e5dd0b76da0
|
delete
|
Please remove a benzene ring from the molecule COC(=O)Cc1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)Cc1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1.
|
COC(=O)CCCC1(C2CCCC2)CC(=O)CC(=O)O1
| null |
benzene
|
58500637-e947-4eb8-b4d1-c3a376093235
|
delete
|
Please remove a amide from the molecule Cc1c(NC(=O)C(C)[NH+]2CCC(C(=O)NC(C(=O)Nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)C(C)C)CC2)cccc1C(=O)NC(C)C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1c(NC(=O)C(C)[NH+]2CCC(C(=O)NC(C(=O)Nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)C(C)C)CC2)cccc1C(=O)NC(C)C.
|
Cc1c(NC(=O)C(C)[NH+]2CCC(C(C(=O)Nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)C(C)C)C2)cccc1C(=O)NC(C)C
| null |
amide
|
1948f0e1-ffba-4e8d-b9c7-1f3f84ce4264
|
delete
|
Modify the molecule COc1ccccc1C1CCc2ccccc21 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccccc1C1CCc2ccccc21
|
COC1CCc2ccccc21
| null |
benzene
|
b8fcc857-786e-4b51-85a5-8241fa631a7c
|
delete
|
Please remove a amine from the molecule Cc1ccc(C)c(S(=O)(=O)NCCC(=O)NCCCOC2CCCCC2)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C)c(S(=O)(=O)NCCC(=O)NCCCOC2CCCCC2)c1.
|
Cc1ccc(C)c(S(=O)(=O)CCC(=O)NCCCOC2CCCCC2)c1
| null |
amine
|
47c22aa0-2d2a-4d1f-9c25-1da51054b60d
|
sub
|
Modify the molecule CCOC(=O)c1cn(C)c2ccc(F)cc2c1=[NH+]c1ccc(-c2ccccc2)cc1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)c1cn(C)c2ccc(F)cc2c1=[NH+]c1ccc(-c2ccccc2)cc1
|
CCOC(=O)c1cn(C)c2ccc(C(=O)[OH])cc2c1=[NH+]c1ccc(-c2ccccc2)cc1
|
carboxyl
|
halo
|
3ec56b8f-0b72-45a3-856b-b30a8018e210
|
add
|
Modify the molecule COCC#CCSc1cnccn1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCC#CCSc1cnccn1
|
COCC#CCSc1nccnc1O
|
hydroxyl
| null |
efe8b6c6-1871-4b3f-9d8c-c53a86d41210
|
sub
|
Modify the molecule CC(CCNS(=O)(=O)CCO)c1ccccc1 by substituting a hydroxyl with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(CCNS(=O)(=O)CCO)c1ccccc1
|
CC(CCNS(=O)(=O)CCBr)c1ccccc1
|
halo
|
hydroxyl
|
d1858da9-9a4b-42a6-8593-fd47557f362a
|
delete
|
Modify the molecule CCCCN1C(=O)CC(C(=O)OC)C1(C)C by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCN1C(=O)CC(C(=O)OC)C1(C)C
|
CCCC1C(C(=O)OC)C1(C)C
| null |
amide
|
4f527830-51d1-4faf-936a-5f21c576ed84
|
add
|
Please add a hydroxyl to the molecule [O-][P+]([O-])([O-])c1cc(P(c2ccccc2)c2ccccc2)c(-c2c(P(c3ccccc3)c3ccccc3)cc([P+]([O-])([O-])[O-])c3ccccc23)c2ccccc12.
Please wrap the final SMILES in <smiles>...</smiles>.
|
[O-][P+]([O-])([O-])c1cc(P(c2ccccc2)c2ccccc2)c(-c2c(P(c3ccccc3)c3ccccc3)cc([P+]([O-])([O-])[O-])c3ccccc23)c2ccccc12.
|
[O-][P+]([O-])([O-])c1cc(P(c2ccccc2)c2ccccc2)c(-c2c(P(c3ccccc3)c3ccccc3O)cc([P+]([O-])([O-])[O-])c3ccccc23)c2ccccc12
|
hydroxyl
| null |
9ca94153-fa06-40a5-8df2-f5852cb5e268
|
sub
|
Modify the molecule CCNC(=O)NCC1CC1c1c(Cl)ccc2c1CC(CCCCc1ccccc1)O2 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCNC(=O)NCC1CC1c1c(Cl)ccc2c1CC(CCCCc1ccccc1)O2
|
CCNC(=O)NCC1CC1c1c(C(=O)O)ccc2c1CC(CCCCc1ccccc1)O2
|
carboxyl
|
halo
|
3edab79e-68cc-4485-8a73-5b44128a8934
|
delete
|
Modify the molecule O=C(CBr)c1cc(O)c(Cl)cc1Br by removing a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(CBr)c1cc(O)c(Cl)cc1Br
|
O=C(CBr)c1ccc(Cl)cc1Br
| null |
hydroxyl
|
26ed1174-8852-421f-a302-f5b852ef31ce
|
sub
|
Please substitute a halo in the molecule CCC1CCC(N(C)c2cnc(CCl)cn2)CC1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC1CCC(N(C)c2cnc(CCl)cn2)CC1
|
CC(=O)Cc1cnc(N(C)C2CCC(CC)CC2)cn1
|
aldehyde
|
halo
|
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 |
8478e25d-4fb6-4949-ace0-5eff37f63e84
|
delete
|
Modify the molecule Cc1c(S(=O)(=O)N2CCCC(c3ccc(C(=O)[O-])cc3)C2)cnn1C by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1c(S(=O)(=O)N2CCCC(c3ccc(C(=O)[O-])cc3)C2)cnn1C
|
Cc1c(S(=O)(=O)N2CCCC(C(=O)[O-])C2)cnn1C
| null |
benzene
|
badef609-e117-4dff-9d63-f6410f0aa362
|
delete
|
Modify the molecule CC[NH+](CC)CCOc1ccc(C(N)=S)c(Cl)c1 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC[NH+](CC)CCOc1ccc(C(N)=S)c(Cl)c1
|
CC[NH+](CC)CCOc1ccc(C(N)=S)cc1
| null |
halo
|
753b8632-491c-480f-992d-22f80e493eba
|
sub
|
Modify the molecule CCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(O)cc1 by substituting a hydroxyl with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(O)cc1
|
CCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(NO)cc1
|
nitro
|
hydroxyl
|
38a063d7-1b89-4d61-a70e-bc3266872914
|
delete
|
Modify the molecule Cc1cc(Cl)ccc1NC1=C(Sc2ccccc2)C(=O)N(c2ccc(C(C)C)cc2)C1=O by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(Cl)ccc1NC1=C(Sc2ccccc2)C(=O)N(c2ccc(C(C)C)cc2)C1=O
|
CC(C)c1ccc(N2C(=O)C(Sc3ccccc3)=C(N(C)Cl)C2=O)cc1
| null |
benzene
|
19c8288a-eda8-419d-89b7-3980bd5236d5
|
delete
|
Please remove a benzene ring from the molecule C[NH2+]C(CCCC(C)C)CCc1ccccc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH2+]C(CCCC(C)C)CCc1ccccc1.
|
CCC(CCCC(C)C)[NH2+]C
| null |
benzene
|
f2c8a0bd-7b6e-4d41-8b44-bbe9544042f2
|
add
|
Please add a carboxyl to the molecule CN(C)NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN(C)NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1.
|
CN(CC(=O)O)NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
|
carboxyl
| null |
cae41e4a-3e4b-4846-b88e-ea47c5292c7e
|
delete
|
Modify the molecule O=C(NCc1c[nH]c2ncc(Cl)cc12)c1cn(Cc2ccc(N3CCCC3)nc2)nc1C(F)(F)F by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NCc1c[nH]c2ncc(Cl)cc12)c1cn(Cc2ccc(N3CCCC3)nc2)nc1C(F)(F)F
|
O=C(NCc1c[nH]c2ncccc12)c1cn(Cc2ccc(N3CCCC3)nc2)nc1C(F)(F)F
| null |
halo
|
0ede56d4-ecd4-4de8-ba93-ec9668dfa0f4
|
add
|
Please add a carboxyl to the molecule CCOc1ccc(NS(=O)(=O)c2cc(C[NH3+])sc2C)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1ccc(NS(=O)(=O)c2cc(C[NH3+])sc2C)cc1.
|
Cc1sc(C[NH3+])cc1S(=O)(=O)Nc1ccc(OC(C)C(=O)O)cc1
|
carboxyl
| null |
5600f8f9-6ac5-4131-b1e5-5cb9b0b635ef
|
delete
|
Please remove a benzene ring from the molecule CCN(Cc1ccccc1)C(=O)CN(CCc1ccccc1F)C(C)=O.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCN(Cc1ccccc1)C(=O)CN(CCc1ccccc1F)C(C)=O.
|
CCN(C)C(=O)CN(CCc1ccccc1F)C(C)=O
| null |
benzene
|
36a6cdf0-d948-4670-aaf5-202d5b57b232
|
delete
|
Modify the molecule CCOC(=O)C(=O)C=C(O)c1ccc([N+](=O)[O-])cc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)C(=O)C=C(O)c1ccc([N+](=O)[O-])cc1
|
CCOC(=O)C(=O)C=C(O)[N+](=O)[O-]
| null |
benzene
|
0a73667d-876b-4b2f-a81f-1ba53da1ce4e
|
add
|
Modify the molecule CON(C)Cc1ccc(-c2ccc3c(c2)CN(CCC(C)(C(=O)NO)S(C)(=O)=O)C3=O)c(F)c1 by adding a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CON(C)Cc1ccc(-c2ccc3c(c2)CN(CCC(C)(C(=O)NO)S(C)(=O)=O)C3=O)c(F)c1
|
CON(C)Cc1ccc(-c2ccc3c(c2)CN(CCC(CC#N)(C(=O)NO)S(C)(=O)=O)C3=O)c(F)c1
|
nitrile
| null |
a7ecb34c-9f56-4ef9-8bdb-5d5fed4010d6
|
sub
|
Please substitute a halo in the molecule CNC(=O)C1C[NH2+]CCN1Cc1cc(F)ccc1F with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CNC(=O)C1C[NH2+]CCN1Cc1cc(F)ccc1F
|
CNC(=O)C1C[NH2+]CCN1Cc1cc(C#N)ccc1F
|
nitrile
|
halo
|
8296ceff-cccb-4460-a113-d2d60d90074f
|
delete
|
Please remove a benzene ring from the molecule CC1=CC(C)(C)N(C)c2cc(C)c(C=C(C#N)C(=O)Nc3cccc(Br)c3)cc21.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1=CC(C)(C)N(C)c2cc(C)c(C=C(C#N)C(=O)Nc3cccc(Br)c3)cc21.
|
CC1=CC(C)(C)N(C)c2cc(C)c(C=C(C#N)C(=O)NBr)cc21
| null |
benzene
|
7ce89e5c-2969-46bf-aedd-6fcf11b11557
|
add
|
Modify the molecule C=C(C)CC(=O)C1C[NH+](CCC)CCO1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=C(C)CC(=O)C1C[NH+](CCC)CCO1
|
C=C(C)CC(=O)C1(c2ccccc2)C[NH+](CCC)CCO1
|
benzene
| null |
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
|
5f6135a8-41c2-4370-9ae5-9905230de19a
|
delete
|
Modify the molecule CC1CC(C(=O)[O-])CN(S(=O)(=O)c2cc(F)c(F)c(F)c2)C1 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CC(C(=O)[O-])CN(S(=O)(=O)c2cc(F)c(F)c(F)c2)C1
|
CC1CC(C(=O)[O-])CN(S(=O)(=O)c2ccc(F)c(F)c2)C1
| null |
halo
|
56a7e28d-d0cb-433d-affe-71acc7b65675
|
sub
|
Please substitute a halo in the molecule CC1([NH2+]NC(=O)NCc2ccc(-c3ccc(Br)cc3)o2)CCS(=O)(=O)C1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1([NH2+]NC(=O)NCc2ccc(-c3ccc(Br)cc3)o2)CCS(=O)(=O)C1
|
CC1([NH2+]NC(=O)NCc2ccc(-c3ccc(C=O)cc3)o2)CCS(=O)(=O)C1
|
aldehyde
|
halo
|
31aa113f-bcd3-4989-9956-79cfc1483a4f
|
delete
|
Modify the molecule COC(=O)c1cc(C)[nH]c2nc(SCC(=O)Nc3cc4c(cc3Cl)OCCCO4)nc(=O)c1-2 by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)c1cc(C)[nH]c2nc(SCC(=O)Nc3cc4c(cc3Cl)OCCCO4)nc(=O)c1-2
|
COC(=O)c1cc(C)[nH]c2nc(Sc3cc4c(cc3Cl)OCCCO4)nc(=O)c1-2
| null |
amide
|
871b0d0b-4a23-48a7-9828-2e1dcd96684e
|
sub
|
Please substitute a hydroxyl in the molecule CC(C)(CO)CC=Cc1cc(O)cc(-c2ccccc2-c2cc(O)cc(C=CCC(C)(C)CO)c2O)c1O with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(CO)CC=Cc1cc(O)cc(-c2ccccc2-c2cc(O)cc(C=CCC(C)(C)CO)c2O)c1O
|
CC(=O)CC(C)(C)CC=Cc1cc(O)cc(-c2ccccc2-c2cc(O)cc(C=CCC(C)(C)CO)c2O)c1O
|
aldehyde
|
hydroxyl
|
c0df3940-0f80-48ad-ba9b-4d43f596dbda
|
sub
|
Please substitute a hydroxyl in the molecule CCCC1(C)C(O)CCC1CCc1ccc(O)cc1F with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCC1(C)C(O)CCC1CCc1ccc(O)cc1F
|
CCCC1(C)C(CCC1CCc1ccc(O)cc1F)CC(=O)
|
aldehyde
|
hydroxyl
|
d2f297d1-bf5b-495b-a6a8-2174274a449f
|
delete
|
Please remove a benzene ring from the molecule Cc1cc(C)cc(NC(=S)N(Cc2cccs2)C2CCS(=O)(=O)C2)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(C)cc(NC(=S)N(Cc2cccs2)C2CCS(=O)(=O)C2)c1.
|
CCNC(=S)N(Cc1cccs1)C1CCS(=O)(=O)C1
| null |
benzene
|
c86d349a-738a-40e7-a292-8a63a435d90f
|
sub
|
Please substitute a nitrile in the molecule CC(=O)c1ccc(C#N)c(NCCNc2ncc(Cl)cc2Cl)c1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)c1ccc(C#N)c(NCCNc2ncc(Cl)cc2Cl)c1
|
CC(=O)c1ccc(C(=O)[OH])c(NCCNc2ncc(Cl)cc2Cl)c1
|
carboxyl
|
nitrile
|
229a197a-cfbd-46fc-88df-3896483b4bdc
|
sub
|
Please substitute a halo in the molecule OC1CNCC(C(F)(F)F)C1O with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
OC1CNCC(C(F)(F)F)C1O
|
O=C(O)C(F)(F)C1CNCC(O)C1O
|
carboxyl
|
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
|
9bd47c73-5e60-4d0e-9e12-0d1727661c9f
|
sub
|
Please substitute a hydroxyl in the molecule CC(C)CC([NH3+])C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)[O-])C(=O)[O-])C(C)C with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)CC([NH3+])C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)[O-])C(=O)[O-])C(C)C
|
CC(C)CC([NH3+])C(=O)NC(C(=O)NC(Cc1ccc(C(=O)[OH])cc1)C(=O)NC(CCC(=O)[O-])C(=O)[O-])C(C)C
|
carboxyl
|
hydroxyl
|
064ae8c5-0497-4722-ac29-1d804cf50ddf
|
delete
|
Modify the molecule CCCC1CC1[NH2+]CC(O)(CC)CC by removing a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCC1CC1[NH2+]CC(O)(CC)CC
|
CCCC1CC1[NH2+]CC(CC)CC
| null |
hydroxyl
|
66cb048b-759b-417b-8cdc-45283566d194
|
sub
|
Please substitute a halo in the molecule CC(C)C1(c2nnc3ccc(C(F)(F)F)cn23)CC[NH2+]C1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)C1(c2nnc3ccc(C(F)(F)F)cn23)CC[NH2+]C1
|
CC(C)C1(c2nnc3ccc(C(F)(F)NO)cn23)CC[NH2+]C1
|
nitro
|
halo
|
66bf676f-e210-4cb4-94f5-e1b008af201c
|
add
|
Modify the molecule O=C(c1ccco1)N1CCN(c2ccc(-c3ccccc3)nn2)CC1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(c1ccco1)N1CCN(c2ccc(-c3ccccc3)nn2)CC1
|
O=C(c1ccco1)N1CCN(c2ccc(-c3ccccc3O)nn2)CC1
|
hydroxyl
| null |
e233596e-2991-4395-b70f-7673417a0aa9
|
add
|
Modify the molecule CC(CC(=O)Nc1ccc(OC(C)(C)C)cc1)C1CCC[NH2+]C1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(CC(=O)Nc1ccc(OC(C)(C)C)cc1)C1CCC[NH2+]C1
|
CC(CC(=O)Nc1ccc(OC(C)(C)C)cc1)C1CCC[NH2+]C1O
|
hydroxyl
| null |
5135f3f7-3c5d-48e1-acf0-2098eeb75d13
|
add
|
Please add a benzene ring to the molecule N#Cc1c(Br)ccc(F)c1C(O)(C1CCCCC1)C1CCCCC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#Cc1c(Br)ccc(F)c1C(O)(C1CCCCC1)C1CCCCC1.
|
N#Cc1c(Br)ccc(F)c1C(O)(C1CCCCC1)C1CCCC(c2ccccc2)C1
|
benzene
| null |
9b8a418f-c9e1-4b2d-bb96-6b7b13dde78a
|
delete
|
Please remove a halo from the molecule CC([NH2+]CCN1CCCC1)c1ccc(F)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC([NH2+]CCN1CCCC1)c1ccc(F)cc1.
|
CC([NH2+]CCN1CCCC1)c1ccccc1
| null |
halo
|
c454bcd5-21db-4729-b6c3-9cde2d79404b
|
sub
|
Modify the molecule C[NH+]1CCC(CC[NH2+]CC2Cc3cc(Cl)ccc3O2)CC1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+]1CCC(CC[NH2+]CC2Cc3cc(Cl)ccc3O2)CC1
|
C[NH+]1CCC(CC[NH2+]CC2Cc3cc([N+](=O)[O-])ccc3O2)CC1
|
nitro
|
halo
|
b5d26098-0588-46ed-b8d9-a1c2ed26722e
|
delete
|
Please remove a benzene ring from the molecule CCOc1cccc(NCC(=O)Nc2ccc(C(=O)NC)cc2)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1cccc(NCC(=O)Nc2ccc(C(=O)NC)cc2)c1.
|
CCOc1cccc(NCC(=O)NC(=O)NC)c1
| null |
benzene
|
f062a5ee-6387-4ebe-a743-e6e9f3040b9f
|
sub
|
Please substitute a halo in the molecule CC(C)(C)NC(=O)N(CCC[NH3+])c1ccc(F)cc1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)NC(=O)N(CCC[NH3+])c1ccc(F)cc1
|
CC(C)(C)NC(=O)N(CCC[NH3+])c1ccc([N+](=O)[O-])cc1
|
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
|
d843510a-441b-4087-a42d-6b2c25c524c4
|
sub
|
Please substitute a halo in the molecule CC(=O)Nc1cccc(Nc2nccc(Nc3cccc(Cl)c3C)n2)c1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)Nc1cccc(Nc2nccc(Nc3cccc(Cl)c3C)n2)c1
|
CC(=O)Nc1cccc(Nc2nccc(Nc3cccc(C#N)c3C)n2)c1
|
nitrile
|
halo
|
66d8cbb8-7fcd-49fc-a0d3-e198e44ed355
|
add
|
Please add a benzene ring to the molecule CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1.
|
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1cccc(S(=O)(=O)N2CCCCC(c3ccccc3)C2)c1
|
benzene
| null |
b68ec252-3707-4adb-a15e-1531a59b9db1
|
delete
|
Modify the molecule O=C(COc1ccccc1)N1CCCCC1c1csc(-c2ccc(C(F)(F)F)cn2)n1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(COc1ccccc1)N1CCCCC1c1csc(-c2ccc(C(F)(F)F)cn2)n1
|
O=C(CO)N1CCCCC1c1csc(-c2ccc(C(F)(F)F)cn2)n1
| null |
benzene
|
fc2a0a17-b999-4b1e-b085-fe864f83085b
|
delete
|
Please remove a benzene ring from the molecule Cn1c(N2CCCOCC2c2ccccc2)nc(-c2ccncn2)cc1=O.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cn1c(N2CCCOCC2c2ccccc2)nc(-c2ccncn2)cc1=O.
|
Cn1c(N2CCCOCC2)nc(-c2ccncn2)cc1=O
| null |
benzene
|
54d0699b-f1d0-46b4-abf9-f2dfe7a11d10
|
sub
|
Please substitute a halo in the molecule C[NH+](C)CCCC(O)(c1ccc(F)cc1)c1ccc(C(=O)[O-])cc1CO with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+](C)CCCC(O)(c1ccc(F)cc1)c1ccc(C(=O)[O-])cc1CO
|
CC(=O)c1ccc(C(O)(CCC[NH+](C)C)c2ccc(C(=O)[O-])cc2CO)cc1
|
aldehyde
|
halo
|
efff4929-f4df-41ab-871a-762b9ca55ecd
|
sub
|
Please substitute a halo in the molecule Cc1cc(C(=O)Nc2ccc(F)c(F)c2)ccc1NC(=O)C1CCCN1C(=O)C1CC[NH+](CC(=O)Nc2cc(C(=O)NC3CCCC3)ccc2Cl)CC1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(C(=O)Nc2ccc(F)c(F)c2)ccc1NC(=O)C1CCCN1C(=O)C1CC[NH+](CC(=O)Nc2cc(C(=O)NC3CCCC3)ccc2Cl)CC1
|
Cc1cc(C(=O)Nc2ccc(C#N)c(F)c2)ccc1NC(=O)C1CCCN1C(=O)C1CC[NH+](CC(=O)Nc2cc(C(=O)NC3CCCC3)ccc2Cl)CC1
|
nitrile
|
halo
|
e0a6b835-7c0f-48e7-98ec-fde8bbbf0cf0
|
delete
|
Please remove a hydroxyl from the molecule Cc1ccccc1-c1ccnc(C(O)C[NH3+])n1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccccc1-c1ccnc(C(O)C[NH3+])n1.
|
Cc1ccccc1-c1ccnc(CC[NH3+])n1
| null |
hydroxyl
|
09673200-c9f5-4cc0-9b27-050a4d7fdb39
|
sub
|
Modify the molecule OC(Cn1cncn1)(Cn1ccc2cc(Br)ccc21)c1ccc(Cl)cc1Cl by substituting a hydroxyl with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
OC(Cn1cncn1)(Cn1ccc2cc(Br)ccc21)c1ccc(Cl)cc1Cl
|
SC(Cn1cncn1)(Cn1ccc2cc(Br)ccc21)c1ccc(Cl)cc1Cl
|
thiol
|
hydroxyl
|
2389b709-ba41-4d48-a829-798b742cfc64
|
sub
|
Modify the molecule O=C(NCCCCCl)C1COc2ccccc2C1 by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NCCCCCl)C1COc2ccccc2C1
|
N#CCCCCNC(=O)C1COc2ccccc2C1
|
nitrile
|
halo
|
34d56dc9-1113-4e7e-ad1d-8b4751ea2d70
|
add
|
Please add a benzene ring to the molecule CC(=O)NC(CS)C(=O)NCS.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)NC(CS)C(=O)NCS.
|
CC(=O)NC(CS)(C(=O)NCS)c1ccccc1
|
benzene
| null |
e221da83-5206-4631-8d49-866de0f7aa87
|
add
|
Please add a amine to the molecule CCC(C)C(C)([NH3+])CC1CC2CCC1C2.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(C)C(C)([NH3+])CC1CC2CCC1C2.
|
CCC(C)C(C)([NH3+])CC1(N)CC2CCC1C2
|
amine
| null |
38c6188e-f3e4-4392-b2d1-cd6bdbd09954
|
delete
|
Modify the molecule CCOc1cc(CO)cc(Br)c1OCCOCC(F)(F)F by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1cc(CO)cc(Br)c1OCCOCC(F)(F)F
|
CCOc1cc(CO)ccc1OCCOCC(F)(F)F
| null |
halo
|
c9479958-50f0-4fc8-8dec-aabd60ce6daa
|
delete
|
Please remove a amide from the molecule [NH3+]C1CC[NH+](CC(=O)NCCC2CCCO2)CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
[NH3+]C1CC[NH+](CC(=O)NCCC2CCCO2)CC1.
|
[NH3+]C1CC[NH+](CCC2CCCO2)CC1
| null |
amide
|
fd0bd898-83bc-4bea-b9ac-83a219ae4ef7
|
delete
|
Modify the molecule IC1CCCC1c1ccccc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
IC1CCCC1c1ccccc1
|
IC1CCCC1
| null |
benzene
|
08d55b09-5504-4562-aeda-08cb39fe7dde
|
add
|
Please add a hydroxyl to the molecule O=C(NCC1(F)CC[NH+](CCC2CCC2)CC1)c1cc(Cl)cc(Cl)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NCC1(F)CC[NH+](CCC2CCC2)CC1)c1cc(Cl)cc(Cl)c1.
|
O=C(NCC1(F)CC[NH+](CCC2CCC2)CC1)c1cc(Cl)c(O)c(Cl)c1
|
hydroxyl
| null |
cb9daa24-73f6-468c-9f07-2e429d410e51
|
delete
|
Modify the molecule O=C(Cc1ccc(F)cc1)NNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Cc1ccc(F)cc1)NNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
|
O=C(Cc1ccccc1)NNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
| null |
halo
|
b9938c9b-5221-4ef8-934c-1354aaca538e
|
delete
|
Please remove a hydroxyl from the molecule CC1(C)CCC[NH+](C2CC(C)(C)Oc3cc(O)ccc32)C1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1(C)CCC[NH+](C2CC(C)(C)Oc3cc(O)ccc32)C1.
|
CC1(C)CCC[NH+](C2CC(C)(C)Oc3ccccc32)C1
| null |
hydroxyl
|
cb2245d1-9424-4790-992c-650a534ac323
|
add
|
Please add a nitrile to the molecule CCCC(C)C(=O)N(CC1CCC[NH2+]1)C(C)C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCC(C)C(=O)N(CC1CCC[NH2+]1)C(C)C.
|
CCCC(C)C(=O)N(CC1CCC[NH2+]1)C(C)CC#N
|
nitrile
| null |
94bcb909-26ea-4d73-b3a0-49fbd6de631c
|
sub
|
Modify the molecule CCC(SCc1cc2c(cc1Br)OCCO2)C(=O)Nc1cc(C)on1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(SCc1cc2c(cc1Br)OCCO2)C(=O)Nc1cc(C)on1
|
CCC(SCc1cc2c(cc1C(=O)[OH])OCCO2)C(=O)Nc1cc(C)on1
|
carboxyl
|
halo
|
f98f0927-d296-4c6a-b354-7a5c64b6a6a6
|
delete
|
Modify the molecule CC(C)(C)OC(=O)[N-]C(=O)C1CC(F)(F)CN1C(C)(C)C by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)OC(=O)[N-]C(=O)C1CC(F)(F)CN1C(C)(C)C
|
CC(C)(C)OC(=O)[N-]C(=O)C1CC(F)CN1C(C)(C)C
| null |
halo
|
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 |
15a1b0e3-8a4b-47a7-9d9a-640cf771dc3c
|
delete
|
Please remove a benzene ring from the molecule O=C(c1cccc2ccccc12)N1CCCC(C(=O)N2CCCC2c2ccccc2)C1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(c1cccc2ccccc12)N1CCCC(C(=O)N2CCCC2c2ccccc2)C1.
|
O=C(c1cccc2ccccc12)N1CCCC(C(=O)N2CCCC2)C1
| null |
benzene
|
efb6149a-ef83-417a-ba00-b812f3e10c0e
|
delete
|
Please remove a halo from the molecule Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(C(=O)N5CCOCC5)cc4)c3n2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(C(=O)N5CCOCC5)cc4)c3n2)cc1.
|
Cc1ccc(-c2cc(CF)n3ncc(C(=O)Nc4ccc(C(=O)N5CCOCC5)cc4)c3n2)cc1
| null |
halo
|
dba05cd4-abaf-4515-8a35-3f71d2368771
|
add
|
Please add a thiol to the molecule CC(C)Oc1ccccc1NC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)Oc1ccccc1NC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1.
|
CC(C)Oc1ccccc1NC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)c(S)c1
|
thiol
| null |
7bb79d44-f58a-429f-afc9-26265ef4b3df
|
sub
|
Modify the molecule N#CCC(=O)NCCNC(=O)c1ccccc1Br by substituting a nitrile with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#CCC(=O)NCCNC(=O)c1ccccc1Br
|
ONCC(=O)NCCNC(=O)c1ccccc1Br
|
nitro
|
nitrile
|
6f10d401-4b46-45ec-b618-030f95db6c7a
|
sub
|
Please substitute a halo in the molecule Fc1ccc(NC(=S)N2CC[NH+](Cc3c(Cl)cccc3Cl)CC2)c(F)c1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Fc1ccc(NC(=S)N2CC[NH+](Cc3c(Cl)cccc3Cl)CC2)c(F)c1
|
O=[N+]([O-])c1ccc(NC(=S)N2CC[NH+](Cc3c(Cl)cccc3Cl)CC2)c(F)c1
|
nitro
|
halo
|
85020466-803f-4737-9c53-467689db0104
|
add
|
Please add a benzene ring to the molecule COc1cncc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cncc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)c1.
|
COc1cncc(-c2cc(NC3(c4ccccc4)CCN(S(C)(=O)=O)CC3)c3cnccc3c2)c1
|
benzene
| null |
fe0bcb9f-2192-439d-bc57-900b0971f0ce
|
delete
|
Please remove a amine from the molecule Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(NC6CCN(C(=O)[O-])C6)cc5c4)n3c2)cn1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(NC6CCN(C(=O)[O-])C6)cc5c4)n3c2)cn1.
|
Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(C6CCN(C(=O)[O-])C6)cc5c4)n3c2)cn1
| null |
amine
|
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
|
88e1962f-4866-42ee-85d8-e94aeba48543
|
add
|
Please add a hydroxyl to the molecule O=C(CCCn1cccc1)NCCNc1ncccn1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(CCCn1cccc1)NCCNc1ncccn1.
|
O=C(CCCn1cccc1)NCCNc1nccc(O)n1
|
hydroxyl
| null |
32f14020-dc60-4f0f-911f-8d62d87f3fce
|
add
|
Please add a hydroxyl to the molecule CC[NH+](CC)Cc1ccccc1CNC(=O)c1ccc(C)s1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC[NH+](CC)Cc1ccccc1CNC(=O)c1ccc(C)s1.
|
CC[NH+](CC)Cc1ccccc1C(O)NC(=O)c1ccc(C)s1
|
hydroxyl
| null |
1d788b86-b4ee-4132-9f2e-5ad8e3c43978
|
add
|
Modify the molecule CCCc1[nH+]cc(-c2ccnc(Nc3ccc(S(=O)(=O)NCCOCC)cc3)n2)n1C by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCc1[nH+]cc(-c2ccnc(Nc3ccc(S(=O)(=O)NCCOCC)cc3)n2)n1C
|
CCCc1[nH+]cc(-c2nc(Nc3ccc(S(=O)(=O)NCCOCC)cc3)ncc2C(=O)O)n1C
|
carboxyl
| null |
7ff4a6b7-6416-410d-bb1d-1f9b919826b3
|
add
|
Modify the molecule CCN(Cc1cnn(C)c1)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCN(Cc1cnn(C)c1)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
|
CCN(Cc1cnn(C)c1)c1ccc(S(N)(=O)=O)c(-c2ccccc2)c1[N+](=O)[O-]
|
benzene
| null |
3bcd5bdf-50f2-4ea1-a9fc-15c9e4639150
|
sub
|
Please substitute a hydroxyl in the molecule COc1ccc(C(OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2NS(=O)(=O)NCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(C(OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2NS(=O)(=O)NCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1
|
COc1ccc(C(OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2NS(=O)(=O)NCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2NO)(c2ccccc2)c2ccc(OC)cc2)cc1
|
nitro
|
hydroxyl
|
655543dc-ad61-4d2e-8bca-3184b5ed7421
|
delete
|
Please remove a amine from the molecule O=CN1CCN(c2nc(NCCC3=CCCCC3)cc(-c3ccccc3)n2)CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=CN1CCN(c2nc(NCCC3=CCCCC3)cc(-c3ccccc3)n2)CC1.
|
O=CN1CCN(c2nc(CCC3=CCCCC3)cc(-c3ccccc3)n2)CC1
| null |
amine
|
b0368257-5015-4492-8378-b25a561f0283
|
sub
|
Please substitute a hydroxyl in the molecule CCC(C(C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6c[n+](C(C)OC(=O)NC7OC8COC(C)(C)OC8C7OC(=O)CN(C)C(=O)OC(C)(C)C)cn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(C(C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6c[n+](C(C)OC(=O)NC7OC8COC(C)(C)OC8C7OC(=O)CN(C)C(=O)OC(C)(C)C)cn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
|
CCC(C(C)S)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6c[n+](C(C)OC(=O)NC7OC8COC(C)(C)OC8C7OC(=O)CN(C)C(=O)OC(C)(C)C)cn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
|
thiol
|
hydroxyl
|
c6ed8ca6-f77a-430c-bb89-5d4a578228a3
|
delete
|
Please remove a amine from the molecule C[NH+]1C(C)(C)CC(Nc2nc(Nc3ccc(OC4CC[NH+](CCF)CC4)c(OC(F)F)c3)ncc2F)CC1(C)C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+]1C(C)(C)CC(Nc2nc(Nc3ccc(OC4CC[NH+](CCF)CC4)c(OC(F)F)c3)ncc2F)CC1(C)C.
|
C[NH+]1C(C)(C)CC(Nc2nc(-c3ccc(OC4CC[NH+](CCF)CC4)c(OC(F)F)c3)ncc2F)CC1(C)C
| null |
amine
|
f62a43e1-f975-474d-b6bc-dcb65def29cd
|
add
|
Please add a amine to the molecule CCOc1ccc(C(OC)=C2C(=O)N(C(C)=O)c3ccc(C(C)=O)cc32)cc1OC.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1ccc(C(OC)=C2C(=O)N(C(C)=O)c3ccc(C(C)=O)cc32)cc1OC.
|
CCOc1ccc(C(OC)=C2C(=O)N(C(=O)CN)c3ccc(C(C)=O)cc32)cc1OC
|
amine
| null |
030ec969-aca8-4921-8a7d-160435bd35b9
|
add
|
Please add a benzene ring to the molecule CCCCCCCCCC(=O)c1ccncc1CC.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCCCCCC(=O)c1ccncc1CC.
|
CCCCCCCCCC(=O)c1cc(-c2ccccc2)ncc1CC
|
benzene
| null |
6d7706c6-2398-4c46-8a56-1b89f557eecf
|
delete
|
Modify the molecule CC(C)CC1(CN2CC(=O)NC(C3CC3)C2=O)CCCC1 by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)CC1(CN2CC(=O)NC(C3CC3)C2=O)CCCC1
|
CC(C)CC1(C2CC(=O)NC23CC3)CCCC1
| null |
amide
|
5226c243-03b3-4981-b64f-0cd35a9a2691
|
delete
|
Modify the molecule CNc1nc2c(cc(-c3cc(F)cc(C#N)c3)n2CC[NH2+]C(C)C)c2c1ncn2C by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CNc1nc2c(cc(-c3cc(F)cc(C#N)c3)n2CC[NH2+]C(C)C)c2c1ncn2C
|
CNc1nc2c(cc(-c3cccc(C#N)c3)n2CC[NH2+]C(C)C)c2c1ncn2C
| null |
halo
|
a75b7c4f-c213-444a-8995-c4f982079de4
|
delete
|
Please remove a benzene ring from the molecule Cc1ccc(C(=O)Nc2ccccc2F)cc1NC(=O)C(C)[NH+]1CCC(C(=O)NCCC(=O)Nc2c(C)cccc2C(=O)N2CCOCC2)CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C(=O)Nc2ccccc2F)cc1NC(=O)C(C)[NH+]1CCC(C(=O)NCCC(=O)Nc2c(C)cccc2C(=O)N2CCOCC2)CC1.
|
Cc1ccc(C(=O)NF)cc1NC(=O)C(C)[NH+]1CCC(C(=O)NCCC(=O)Nc2c(C)cccc2C(=O)N2CCOCC2)CC1
| null |
benzene
|
2c0f053b-fb1a-4c6b-a179-431f07c8249b
|
sub
|
Please substitute a halo in the molecule CCC(CC)C[NH+](CC)CCOCCCl with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(CC)C[NH+](CC)CCOCCCl
|
CCC(CC)C[NH+](CC)CCOCC(=O)H
|
aldehyde
|
halo
|
482b2853-f19c-4ea7-b792-f50dcaaf2fe4
|
sub
|
Please substitute a hydroxyl in the molecule COc1cc(C(=O)[O-])cc(-c2cn[nH]c2N)c1O with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(C(=O)[O-])cc(-c2cn[nH]c2N)c1O
|
COc1cc(C(=O)[O-])cc(-c2cn[nH]c2N)c1S
|
thiol
|
hydroxyl
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.