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 |
|---|---|---|---|---|---|---|
00f98d8c-813f-45b1-af47-76caee10f1e0
|
sub
|
Modify the molecule C[NH2+]Cc1cc(F)c(C)c(S(=O)(=O)N2CCC(C)CC2)c1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH2+]Cc1cc(F)c(C)c(S(=O)(=O)N2CCC(C)CC2)c1
|
C[NH2+]Cc1cc(C(=O)[OH])c(C)c(S(=O)(=O)N2CCC(C)CC2)c1
|
carboxyl
|
halo
|
a4647665-a4ab-4db6-ad22-e9e081d157b2
|
delete
|
Please remove a benzene ring from the molecule CCC(C)(C)CC(=CC(CC(=O)[O-])C(=O)N(C[Si](OC)(OC)OC)c1ccccc1)C(CC(=O)N(C[Si](OC)(OC)OC)c1ccccc1)C(=O)[O-].
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(C)(C)CC(=CC(CC(=O)[O-])C(=O)N(C[Si](OC)(OC)OC)c1ccccc1)C(CC(=O)N(C[Si](OC)(OC)OC)c1ccccc1)C(=O)[O-].
|
CCC(C)(C)CC(=CC(CC(=O)[O-])C(=O)NC[Si](OC)(OC)OC)C(CC(=O)N(C[Si](OC)(OC)OC)c1ccccc1)C(=O)[O-]
| null |
benzene
|
b35986a1-f21e-41e1-9468-3fff9d2270c8
|
delete
|
Modify the molecule Cc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc4c(c3)CC(=O)N4)cc12 by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc4c(c3)CC(=O)N4)cc12
|
Cc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccccc3)cc12
| null |
amide
|
78d87d02-6fa3-47b3-b93f-5eb9dcfe5936
|
add
|
Please add a aldehyde to the molecule O=C([O-])Cn1nc(CC2CCS(=O)(=O)C2)c2c1CC[NH2+]C2.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C([O-])Cn1nc(CC2CCS(=O)(=O)C2)c2c1CC[NH2+]C2.
|
O=CCC1CS(=O)(=O)CC1Cc1nn(CC(=O)[O-])c2c1C[NH2+]CC2
|
aldehyde
| null |
b3892200-bab7-47f9-86ec-f2139db01f3e
|
delete
|
Please remove a benzene ring from the molecule COc1ccc(CC(C)[NH2+]C2CCCC2SC)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(CC(C)[NH2+]C2CCCC2SC)cc1.
|
COCC(C)[NH2+]C1CCCC1SC
| null |
benzene
|
a8887f20-078b-4429-8561-5512f6390c02
|
add
|
Modify the molecule COC(=O)N1CCCN(C(=O)c2ccccn2)CC1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)N1CCCN(C(=O)c2ccccn2)CC1
|
COC(=O)N1CCCN(C(=O)c2ccccn2)C(O)C1
|
hydroxyl
| null |
ff4fa243-f4f6-4ab9-997b-c991a6b541f8
|
delete
|
Please remove a halo from the molecule CCCC[Te](I)(CC#N)CCCC.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCC[Te](I)(CC#N)CCCC.
|
CCCC[Te](CC#N)CCCC
| null |
halo
|
5d3a7cd9-a83a-4fa7-b991-91afe7814dda
|
delete
|
Please remove a amine from the molecule O=C([O-])c1ccc2cc1OCCCCCCOc1ccc(cc1)C[NH+]=C1NC(=[NH+]C(OCC(F)(F)F)N1)N2.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C([O-])c1ccc2cc1OCCCCCCOc1ccc(cc1)C[NH+]=C1NC(=[NH+]C(OCC(F)(F)F)N1)N2.
|
O=C([O-])c1ccc2cc1OCCCCCCOc1ccc(cc1)C[NH+]=C1NC(N2)C(OCC(F)(F)F)N1
| null |
amine
|
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
|
9092c0ec-479e-4cdc-b939-2fbcbe4ff476
|
delete
|
Modify the molecule CCc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C(C)C)c3n2)cc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C(C)C)c3n2)cc1
|
CCc1cc(C(F)(F)F)c2c(=O)[nH]c(=S)n(C(C)C)c2n1
| null |
benzene
|
5b157a8f-c33b-4d3f-a746-4d65fa2a65ac
|
delete
|
Modify the molecule Cc1ccc(C(=O)Nc2c(F)cccc2F)cc1NC(=O)C[NH+]1CCC(C(=O)Nc2ccccc2)CC1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C(=O)Nc2c(F)cccc2F)cc1NC(=O)C[NH+]1CCC(C(=O)Nc2ccccc2)CC1
|
CN(C(=O)C[NH+]1CCC(C(=O)Nc2ccccc2)CC1)C(=O)Nc1c(F)cccc1F
| null |
benzene
|
d6fde0b5-2cd0-438a-bd91-8928fbf06289
|
delete
|
Please remove a nitrile from the molecule COC(=O)C1(CC#N)CCN(C(=O)[O-])CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)C1(CC#N)CCN(C(=O)[O-])CC1.
|
COC(=O)C1(C)CCN(C(=O)[O-])CC1
| null |
nitrile
|
4fb96ae2-d87d-4c7a-b605-0840fe14f46c
|
add
|
Please add a hydroxyl to the molecule Cc1cc(C)cc(CSCC(=O)NC(C)c2ccc(C(C)(C)C)cc2)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(C)cc(CSCC(=O)NC(C)c2ccc(C(C)(C)C)cc2)c1.
|
Cc1cc(CSCC(=O)NC(C)c2ccc(C(C)(C)C)cc2)cc(C)c1O
|
hydroxyl
| null |
363a672a-0f36-4033-ab92-6b1338009fd9
|
delete
|
Please remove a halo from the molecule Cc1ccc(CN(C2CC2)S(=O)(=O)CCl)o1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(CN(C2CC2)S(=O)(=O)CCl)o1.
|
Cc1ccc(CN(C2CC2)S(C)(=O)=O)o1
| null |
halo
|
58212ebe-fd43-4cf2-8d06-3f84a6473b5a
|
delete
|
Please remove a amide from the molecule O=C1CC(=O)NC(C(=O)[O-])N1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C1CC(=O)NC(C(=O)[O-])N1.
|
O=C([O-])C1NC1=O
| null |
amide
|
b6b010f2-e1cd-4301-a270-62595256d9b0
|
add
|
Modify the molecule CC(=O)c1cccc(S(=O)(=O)N(C)C(C)CO)c1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)c1cccc(S(=O)(=O)N(C)C(C)CO)c1
|
CC(=O)c1cccc(S(=O)(=O)N(C)C(C)C(O)O)c1
|
hydroxyl
| null |
44af122a-0f33-474f-9788-366e7e160080
|
delete
|
Please remove a benzene ring from the molecule COCCC[NH+](C)C(C(=O)OC)c1ccccc1Cl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCCC[NH+](C)C(C(=O)OC)c1ccccc1Cl.
|
COCCC[NH+](C)C(Cl)C(=O)OC
| null |
benzene
|
107ff357-18fc-459a-a4f9-abe0ae93606b
|
sub
|
Modify the molecule CCOC(=O)C1CCN(C(=O)OCc2ccccc2)C(C#N)C1 by substituting a nitrile with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)C1CCN(C(=O)OCc2ccccc2)C(C#N)C1
|
CCOC(=O)C1CCN(C(=O)OCc2ccccc2)C(Br)C1
|
halo
|
nitrile
|
d63e55b3-05e3-43ff-aad7-8cca405788c2
|
add
|
Modify the molecule CCNC(=O)C(=N)C1CN(C(C)c2cc(C)c(OCC3CC3)cn2)C(=O)C12C=C2 by adding a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCNC(=O)C(=N)C1CN(C(C)c2cc(C)c(OCC3CC3)cn2)C(=O)C12C=C2
|
CCNC(=O)C(=N)C1CN(C(C)c2cc(C)c(OCC3CC3)cn2)C(=O)C12C=C2N
|
amine
| null |
6ae97fb3-1b1f-4f80-a4f6-c101d14423ce
|
delete
|
Please remove a amide from the molecule CCC(=O)OC1CC(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCCCCCC(=O)Oc2c(C)c(C)c3c(c2C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O3)C1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(=O)OC1CC(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCCCCCC(=O)Oc2c(C)c(C)c3c(c2C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O3)C1.
|
CCC(=O)OC1CC(CCCCC(=O)Oc2c(C)c(C)c3c(c2C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O3)C(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C1
| null |
amide
|
5305e1b6-f3ee-4792-9386-3ae23f548878
|
add
|
Please add a amine to the molecule CC(C)c1cc(NC(=O)C2CC3CCC2C3)n[nH]1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)c1cc(NC(=O)C2CC3CCC2C3)n[nH]1.
|
CC(C)c1cc(NC(=O)C2C3CCC(C3)C2N)n[nH]1
|
amine
| null |
741d525e-7fc8-4cdc-a19d-bfc8a7531062
|
delete
|
Please remove a benzene ring from the molecule Cc1ccc(NC(=O)Oc2ccc3c(c2)ncn3C)cc1C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(NC(=O)Oc2ccc3c(c2)ncn3C)cc1C.
|
CCNC(=O)Oc1ccc2c(c1)ncn2C
| null |
benzene
|
d3f27e82-e3b6-40a8-b9da-b8afd4f46d46
|
add
|
Modify the molecule Cc1csc(C(C#N)C(=O)CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)n1 by adding a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1csc(C(C#N)C(=O)CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)n1
|
Cc1nc(C(C#N)C(=O)CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)sc1CC=O
|
aldehyde
| null |
cb3c2759-fe66-4a56-aeec-f154e723beb3
|
sub
|
Please substitute a halo in the molecule CC1(C)CC(C)(c2cc(Cl)c([O-])c(Cl)c2)c2c1cc(Cl)c([O-])c2Cl with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1(C)CC(C)(c2cc(Cl)c([O-])c(Cl)c2)c2c1cc(Cl)c([O-])c2Cl
|
CC(=O)c1cc(C2(C)CC(C)(C)c3cc(Cl)c([O-])c(Cl)c32)cc(Cl)c1[O-]
|
aldehyde
|
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
|
c9d3e4e9-1399-42df-8309-82566242df0a
|
delete
|
Please remove a amide from the molecule COC(=O)NC(CC[NH+]1CCC2(CCN(Cc3ccc(S(C)(=O)=O)cc3)C2=O)CC1)c1ccccc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)NC(CC[NH+]1CCC2(CCN(Cc3ccc(S(C)(=O)=O)cc3)C2=O)CC1)c1ccccc1.
|
COC(=O)NC(CC[NH+]1CCCCC(c2ccc(S(C)(=O)=O)cc2)CC1)c1ccccc1
| null |
amide
|
b4750ea0-0d75-4007-95a0-d747c767de18
|
delete
|
Please remove a halo from the molecule COc1cc(OC)c2c(c1)c(I)cn2C(=O)OC(C)(C)C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(OC)c2c(c1)c(I)cn2C(=O)OC(C)(C)C.
|
COc1cc(OC)c2c(ccn2C(=O)OC(C)(C)C)c1
| null |
halo
|
10acc4b2-d5f3-4584-bcb3-f55686a36f83
|
add
|
Modify the molecule CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3OC)C2c2ccc(O)cc2)cc1C(C)(C)C by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3OC)C2c2ccc(O)cc2)cc1C(C)(C)C
|
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3OC)C2c2ccc(O)cc2)c(-c2ccccc2)c1C(C)(C)C
|
benzene
| null |
7c1d34b9-b10b-4d29-81b1-dda3a368a1fd
|
delete
|
Please remove a hydroxyl from the molecule C=CCC(C=C)OC(=O)NC1CCCC2C1=C(C(=O)[O-])N1C(=O)C(C(C)O)C21.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CCC(C=C)OC(=O)NC1CCCC2C1=C(C(=O)[O-])N1C(=O)C(C(C)O)C21.
|
C=CCC(C=C)OC(=O)NC1CCCC2C1=C(C(=O)[O-])N1C(=O)C(CC)C21
| null |
hydroxyl
|
1f67711b-27df-46f4-89fc-07aeb5908969
|
add
|
Please add a carboxyl to the molecule C[NH+]=C(NCCOC)NCCn1ccnc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+]=C(NCCOC)NCCn1ccnc1.
|
C[NH+]=C(NCCOC)NCCn1cnc(C(=O)O)c1
|
carboxyl
| null |
a5b10104-3cb6-4e52-b7f2-cf136ccdb9b3
|
add
|
Please add a benzene ring to the molecule Cc1ccc(C2([NH3+])COC2)cc1C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C2([NH3+])COC2)cc1C.
|
Cc1ccc(C2([NH3+])COC2)cc1Cc1ccccc1
|
benzene
| null |
7ec7224f-f9a1-423e-9737-78e6af699c4c
|
delete
|
Please remove a halo from the molecule CC(Sc1nncn1-c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(Sc1nncn1-c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
|
CC(Sc1nncn1-c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
| null |
halo
|
c54dca32-0ba9-4ad4-beec-31358b30768f
|
add
|
Please add a hydroxyl to the molecule CCCCCCC(=O)Oc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCCC(=O)Oc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1.
|
CCCCCCC(=O)Oc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)c(O)c1
|
hydroxyl
| null |
aac1e9af-49e3-4cfd-9764-a0bcd79fdf4d
|
sub
|
Please substitute a thiol in the molecule CC(C)CC(NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(CS)C(=O)[O-] with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)CC(NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(CS)C(=O)[O-]
|
CC(C)CC(NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(CF)C(=O)[O-]
|
halo
|
thiol
|
590b6cca-02d9-4457-bc09-ee7d9cd091d5
|
delete
|
Modify the molecule CCc1cccc(C)c1NC(=O)N(C)C(C)c1ccccc1Cl by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1cccc(C)c1NC(=O)N(C)C(C)c1ccccc1Cl
|
CCc1cccc(C)c1NC(=O)N(C)C(C)c1ccccc1
| null |
halo
|
90c44b2f-eead-4a90-b723-6d886b7e5d71
|
delete
|
Modify the molecule CCCSc1nnc(NC(=O)c2nc(SCC)ncc2Cl)s1 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCSc1nnc(NC(=O)c2nc(SCC)ncc2Cl)s1
|
CCCSc1nnc(NC(=O)c2ccnc(SCC)n2)s1
| null |
halo
|
d5cdf15f-b140-4c73-b8a2-35b6017bea3d
|
sub
|
Please substitute a nitrile in the molecule N#CC1=NCC=C(Br)c2ccccc21 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#CC1=NCC=C(Br)c2ccccc21
|
SC1=NCC=C(Br)c2ccccc21
|
thiol
|
nitrile
|
edb6eb4e-5a72-406b-a185-ea29860cb095
|
sub
|
Modify the molecule Cc1cc(O)cc(C)c1CC([NH3+])C(=O)NC(=O)C(C)[NH2+]CCCc1ccccc1 by substituting a hydroxyl with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(O)cc(C)c1CC([NH3+])C(=O)NC(=O)C(C)[NH2+]CCCc1ccccc1
|
Cc1cc(I)cc(C)c1CC([NH3+])C(=O)NC(=O)C(C)[NH2+]CCCc1ccccc1
|
halo
|
hydroxyl
|
4d3ae038-6428-4a80-8710-93bbef1366c4
|
delete
|
Modify the molecule COc1ccc(CC(=O)C[NH3+])cc1C by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(CC(=O)C[NH3+])cc1C
|
COCCC(=O)C[NH3+]
| null |
benzene
|
7916be32-1e60-4751-9ce5-fb90cdeec3f0
|
delete
|
Please remove a benzene ring from the molecule COC(=O)C1CCC[NH+](CCc2ccccc2[N+](=O)[O-])C1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)C1CCC[NH+](CCc2ccccc2[N+](=O)[O-])C1.
|
COC(=O)C1CCC[NH+](CC[N+](=O)[O-])C1
| null |
benzene
|
6e9c3af3-6d42-4992-9e5b-6292067e5a5a
|
delete
|
Modify the molecule CCC(=O)N1c2ccccc2C=CC1CNS(C)(=O)=O by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(=O)N1c2ccccc2C=CC1CNS(C)(=O)=O
|
CCC(=O)N1c2ccccc2C=CC1CS(C)(=O)=O
| null |
amine
|
44fac171-90ae-49d6-9c29-3040c4a9c535
|
add
|
Please add a benzene ring to the molecule Cn1ccnc1C([NH3+])CC1(C)CCC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cn1ccnc1C([NH3+])CC1(C)CCC1.
|
Cn1ccnc1C([NH3+])C(c1ccccc1)C1(C)CCC1
|
benzene
| null |
ed9b754b-3b8e-4260-865a-cbd06b17fc3e
|
add
|
Please add a benzene ring to the molecule CC(O)C1CC[NH+](Cc2c[nH+]c3ccc(Br)cn23)C1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(O)C1CC[NH+](Cc2c[nH+]c3ccc(Br)cn23)C1.
|
CC(O)C1C[NH+](Cc2c[nH+]c3ccc(Br)cn23)CC1c1ccccc1
|
benzene
| null |
b1f84bc4-2fa2-4069-bd85-e1a2afe9afb9
|
delete
|
Modify the molecule CCOC(=O)Cn1c(=NC(=O)CSCC(=O)N2CCCCC2C)sc2cc(OCC)ccc21 by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)Cn1c(=NC(=O)CSCC(=O)N2CCCCC2C)sc2cc(OCC)ccc21
|
CCOC(=O)Cn1c(=NC(=O)C[SH]2CCCCC2C)sc2cc(OCC)ccc21
| null |
amide
|
edf19ad0-38bd-46db-9ab8-d934a4c1a4b6
|
add
|
Please add a benzene ring to the molecule O=C(NC1CCC(C(=O)[O-])CC1)NC12CC3CC(CC(C3)C1)C2.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NC1CCC(C(=O)[O-])CC1)NC12CC3CC(CC(C3)C1)C2.
|
O=C(NC12CC3CC(CC(C3)C1)C2)NC1(c2ccccc2)CCC(C(=O)[O-])CC1
|
benzene
| null |
b64b114d-98b1-4892-9e51-78e8b37af2d7
|
add
|
Modify the molecule [NH3+]CCCC([NH3+])C(c1ccccc1)c1cnc[nH]1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
[NH3+]CCCC([NH3+])C(c1ccccc1)c1cnc[nH]1
|
[NH3+]CCC(c1ccccc1)C([NH3+])C(c1ccccc1)c1cnc[nH]1
|
benzene
| null |
76c9ecde-1c40-43ba-a9bc-a56a99157d0e
|
add
|
Modify the molecule C=CC1CCCC=CCC(C)C1 by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CC1CCCC=CCC(C)C1
|
C=CC1CCCC=C(C(=O)O)CC(C)C1
|
carboxyl
| null |
c25b79c9-3b26-4b47-ac1d-79fb6b1ec069
|
sub
|
Modify the molecule COC(C)(C)CCC(CBr)Cc1cccc(F)c1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(C)(C)CCC(CBr)Cc1cccc(F)c1
|
COC(C)(C)CCC(CC(=O)O)Cc1cccc(F)c1
|
carboxyl
|
halo
|
8c67f570-e2ee-41af-a6e4-4ea3125bcd1e
|
delete
|
Modify the molecule CC(C)CCS(=O)(=O)Nc1cccc2ccccc12 by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)CCS(=O)(=O)Nc1cccc2ccccc12
|
CC(C)CCS(=O)(=O)c1cccc2ccccc12
| null |
amine
|
6336194e-d096-4b92-9842-ce16789d8a8c
|
delete
|
Modify the molecule COc1cc(N)ccc1NC(=O)c1ccccc1OC(C)C by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(N)ccc1NC(=O)c1ccccc1OC(C)C
|
COc1ccccc1NC(=O)c1ccccc1OC(C)C
| null |
amine
|
0fa188e4-883b-4ebd-80a4-3f62fb3f8af4
|
delete
|
Modify the molecule COc1cc(Cl)cc(C(C#N)CN)c1 by removing a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(Cl)cc(C(C#N)CN)c1
|
COc1cc(Cl)cc(CCN)c1
| null |
nitrile
|
96e82644-a6b6-4ea0-a590-712c65959011
|
sub
|
Please substitute a hydroxyl in the molecule CC1(C)CSCC(O)(c2cncnc2)C1 with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1(C)CSCC(O)(c2cncnc2)C1
|
CC1(C)CSCC(I)(c2cncnc2)C1
|
halo
|
hydroxyl
|
70993725-ca0e-436f-a4c7-7b9831e9ab48
|
delete
|
Modify the molecule CN(Cc1ccccc1)c1c(F)cc(N2CC(N(C)C(=O)[O-])OC2=O)cc1CCO by removing a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN(Cc1ccccc1)c1c(F)cc(N2CC(N(C)C(=O)[O-])OC2=O)cc1CCO
|
CCc1cc(N2CC(N(C)C(=O)[O-])OC2=O)cc(F)c1N(C)Cc1ccccc1
| null |
hydroxyl
|
600e09e6-ca83-4f9b-85cd-2282368d1b1b
|
add
|
Please add a benzene ring to the molecule COc1ccc(C(=O)Oc2ccc(C(c3ccc(OC(=O)c4ccc(OC)cc4)cc3)C(c3ccc(OC(=O)c4ccc(OC)cc4)cc3)c3ccc(OC(=O)c4ccc(OC)cc4)cc3)cc2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(C(=O)Oc2ccc(C(c3ccc(OC(=O)c4ccc(OC)cc4)cc3)C(c3ccc(OC(=O)c4ccc(OC)cc4)cc3)c3ccc(OC(=O)c4ccc(OC)cc4)cc3)cc2)cc1.
|
COc1ccc(C(=O)Oc2ccc(C(c3ccc(OC(=O)c4ccc(OC)cc4)cc3)C(c3ccc(OC(=O)c4ccc(OC)cc4)cc3)c3ccc(OC(=O)c4ccc(OC)c(-c5ccccc5)c4)cc3)cc2)cc1
|
benzene
| null |
1b3f93e8-14d0-439f-acae-f14867fd81da
|
delete
|
Modify the molecule CCc1nc(SCC(=O)c2cccc(OC)c2)n(C)c(=O)c1Cc1cccc(C)c1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1nc(SCC(=O)c2cccc(OC)c2)n(C)c(=O)c1Cc1cccc(C)c1
|
CCc1nc(SCC(=O)OC)n(C)c(=O)c1Cc1cccc(C)c1
| null |
benzene
|
05b3e0e8-1c57-443a-97d1-1000c0a487a1
|
add
|
Please add a benzene ring to the molecule CC(CC[NH3+])CCC[NH2+]C1CCC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(CC[NH3+])CCC[NH2+]C1CCC1.
|
CC(CC[NH3+])CCC[NH2+]C1CCC1c1ccccc1
|
benzene
| null |
9bd8c4a4-2240-4a61-875e-e32052a0c785
|
add
|
Please add a benzene ring to the molecule Cc1cc(C)c(NC(=O)C2Nc3cc(F)ccc3S(=O)(=O)N2)c(C)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(C)c(NC(=O)C2Nc3cc(F)ccc3S(=O)(=O)N2)c(C)c1.
|
Cc1cc(C)c(NC(=O)C2(c3ccccc3)Nc3cc(F)ccc3S(=O)(=O)N2)c(C)c1
|
benzene
| null |
d1984758-7e63-4da9-bba2-92753648c7e7
|
delete
|
Please remove a amine from the molecule CCN1C(=O)C(F)(F)CN(C2CCCC2)c2nc(Nc3ccc(C(N)=O)cc3OC)ncc21.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCN1C(=O)C(F)(F)CN(C2CCCC2)c2nc(Nc3ccc(C(N)=O)cc3OC)ncc21.
|
CCN1C(=O)C(F)(F)CN(C2CCCC2)c2nc(-c3ccc(C(N)=O)cc3OC)ncc21
| null |
amine
|
8e7f76e6-0d75-46f2-a61a-baed35d093a2
|
delete
|
Modify the molecule CCOC(=O)C1CCC[NH+]1Cc1cccc(NN)n1 by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)C1CCC[NH+]1Cc1cccc(NN)n1
|
CCOC(=O)C1CCC[NH+]1Cc1cccc(N)n1
| null |
amine
|
e9f910fc-8b98-4a98-9ce4-a3292a0cc1b9
|
sub
|
Modify the molecule CCCCN(C)C(=O)C1CC(F)(F)CN1C1CN(C(=O)c2ccccc2)C1 by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCN(C)C(=O)C1CC(F)(F)CN1C1CN(C(=O)c2ccccc2)C1
|
CC(=O)C1CC(C(=O)N(C)CCCC)N(C2CN(C(=O)c3ccccc3)C2)C1
|
aldehyde
|
halo
|
03a6899c-acb3-4f7d-ac8e-17e87b73a03e
|
delete
|
Modify the molecule Cc1nc2ncnn2c(C)c1CCC(=O)N1CCC[NH+](Cc2ccccc2)CC1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nc2ncnn2c(C)c1CCC(=O)N1CCC[NH+](Cc2ccccc2)CC1
|
Cc1nc2ncnn2c(C)c1CCC(=O)N1CCC[NH+](C)CC1
| null |
benzene
|
31dbef1f-008f-47d9-bde0-5a47f1cec78b
|
sub
|
Please substitute a hydroxyl in the molecule CCCCC(O)C(O)C=CC(=O)[O-] with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCC(O)C(O)C=CC(=O)[O-]
|
CCCCC(C(=O)O)C(O)C=CC(=O)[O-]
|
carboxyl
|
hydroxyl
|
a57ba3ca-1c19-4a0f-bbee-01f7fe10600a
|
delete
|
Please remove a amide from the molecule COC(=O)COc1ccc(C=C2SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)cc1Br.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)COc1ccc(C=C2SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)cc1Br.
|
COC(=O)COc1ccc(C=C2SC(=O)N(c3ccc(Br)c(Cl)c3)C2=O)cc1Br
| null |
amide
|
9c84aea2-da34-4c3a-a54c-ad762528dda1
|
delete
|
Modify the molecule CCOC(=O)CC(=O)OCCOCCOCCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)CC(=O)OCCOCCOCCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
|
CCOC(=O)CC(=O)OCCOCCOCCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc(c(C)c5ccc2[nH]5)C=C4)C=C3)cc1
| null |
benzene
|
03846281-b9da-4d1f-a633-6825b43787f7
|
sub
|
Please substitute a halo in the molecule Cc1cccc(-c2nc(C(=O)Nc3ccccc3F)nn2-c2ccc(Cl)cc2)c1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cccc(-c2nc(C(=O)Nc3ccccc3F)nn2-c2ccc(Cl)cc2)c1
|
Cc1cccc(-c2nc(C(=O)Nc3ccccc3NO)nn2-c2ccc(Cl)cc2)c1
|
nitro
|
halo
|
a9344c76-0867-4b2d-9637-fb9581342f8b
|
sub
|
Modify the molecule CC=C(OCC)c1noc(C)c1C(=O)c1cccc(Br)c1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC=C(OCC)c1noc(C)c1C(=O)c1cccc(Br)c1
|
CC=C(OCC)c1noc(C)c1C(=O)c1cccc(NO)c1
|
nitro
|
halo
|
e23adfc9-ea05-427b-9482-26a7bc59b429
|
add
|
Please add a carboxyl to the molecule Cc1nc(C2CCCN(C(=O)NC3CCOc4ccc(F)cc43)C2)sc1C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nc(C2CCCN(C(=O)NC3CCOc4ccc(F)cc43)C2)sc1C.
|
Cc1nc(C2CCCN(C(=O)NC3CC(C(=O)O)Oc4ccc(F)cc43)C2)sc1C
|
carboxyl
| null |
67f42e20-e41c-40f3-a0cb-c75fb6a715d5
|
sub
|
Modify the molecule COCC[NH+]1CC2(CCN(c3ccc(N4CCc5cc(OCC6CCCO6)ccc5C4=O)cc3F)C2)C1 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCC[NH+]1CC2(CCN(c3ccc(N4CCc5cc(OCC6CCCO6)ccc5C4=O)cc3F)C2)C1
|
COCC[NH+]1CC2(CCN(c3ccc(N4CCc5cc(OCC6CCCO6)ccc5C4=O)cc3O)C2)C1
|
hydroxyl
|
halo
|
9582ea17-0dd0-422e-b075-9294d368f2e8
|
add
|
Please add a benzene ring to the molecule Fc1ccc(C2(CNC(=S)Nc3nc(Cl)cc(Sc4ncccn4)n3)CCCCC2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Fc1ccc(C2(CNC(=S)Nc3nc(Cl)cc(Sc4ncccn4)n3)CCCCC2)cc1.
|
Fc1ccc(C2(CNC(=S)Nc3nc(Cl)cc(Sc4nccc(-c5ccccc5)n4)n3)CCCCC2)cc1
|
benzene
| null |
a2d63e1f-089c-4d0e-ab0e-3e71cf64d454
|
add
|
Please add a hydroxyl to the molecule COc1ccc(COc2ccc(C(CC(=O)c3ccc(OCc4ccccc4)c(OC)c3)C[N+](=O)[O-])cc2OC)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(COc2ccc(C(CC(=O)c3ccc(OCc4ccccc4)c(OC)c3)C[N+](=O)[O-])cc2OC)cc1.
|
COc1ccc(COc2ccc(C(CC(=O)c3ccc(OCc4ccccc4)c(OC)c3)C[N+](=O)[O-])cc2OCO)cc1
|
hydroxyl
| null |
f6950de3-a716-4045-bbd0-ef3b82c3845f
|
sub
|
Please substitute a hydroxyl in the molecule COC1OC(COC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2O)C(OCc2ccccc2)C(OC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2O)C1OCc1ccccc1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC1OC(COC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2O)C(OCc2ccccc2)C(OC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2O)C1OCc1ccccc1
|
CC(=O)C1C(OCC2OC(OC)C(OCc3ccccc3)C(OC3OC(COCc4ccccc4)C(OCc4ccccc4)C(OCc4ccccc4)C3O)C2OCc2ccccc2)OC(COCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
|
aldehyde
|
hydroxyl
|
770d90c0-1e7b-4a4a-8305-e913f1924b2a
|
add
|
Modify the molecule O=S(=O)([O-])OC12CCC(CC1)CC2 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=S(=O)([O-])OC12CCC(CC1)CC2
|
O=S(=O)([O-])OC12CCC(CC1)CC2O
|
hydroxyl
| null |
63ba2cab-b1aa-4982-860d-82df2e39886c
|
sub
|
Please substitute a halo in the molecule NC(=S)c1ccc(S(=O)(=O)Nc2ccc(Br)cc2)s1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NC(=S)c1ccc(S(=O)(=O)Nc2ccc(Br)cc2)s1
|
NC(=S)c1ccc(S(=O)(=O)Nc2ccc(S)cc2)s1
|
thiol
|
halo
|
c1d64c0f-bbf2-4fbb-a129-b505b5558d97
|
sub
|
Modify the molecule COc1cccc(C=C2OC3C(=C(c4cccc(OC)c4OC)C2=O)OCC3O)c1OC by substituting a hydroxyl with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cccc(C=C2OC3C(=C(c4cccc(OC)c4OC)C2=O)OCC3O)c1OC
|
COc1cccc(C=C2OC3C(=C(c4cccc(OC)c4OC)C2=O)OCC3C#N)c1OC
|
nitrile
|
hydroxyl
|
228a9892-9cad-4964-a4ae-4e4f0cd99dd4
|
sub
|
Please substitute a halo in the molecule Cc1ncccc1NC(=O)c1ccnc(N)c1F with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ncccc1NC(=O)c1ccnc(N)c1F
|
CC(=O)c1c(C(=O)Nc2cccnc2C)ccnc1N
|
aldehyde
|
halo
|
6c17d792-60e3-49b8-a57e-53505a417b9f
|
delete
|
Please remove a amine from the molecule c1cc(C[NH2+]C2NNNN2)c[nH]1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
c1cc(C[NH2+]C2NNNN2)c[nH]1.
|
c1cc(C[NH2+]C2NNN2)c[nH]1
| null |
amine
|
02e11822-1d21-4a92-a873-a337e82f8b2d
|
delete
|
Modify the molecule CC1C[NH+](CC(O)C[NH+](C)CC(O)C2CC2)CC(C)O1 by removing a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1C[NH+](CC(O)C[NH+](C)CC(O)C2CC2)CC(C)O1
|
CC1C[NH+](CC(O)C[NH+](C)CCC2CC2)CC(C)O1
| null |
hydroxyl
|
9876b7a5-66a7-41cc-81af-475cb322fb0e
|
sub
|
Modify the molecule O=C1C[NH+](Cc2ccccc2)CCCC1CCO by substituting a hydroxyl with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C1C[NH+](Cc2ccccc2)CCCC1CCO
|
ONCCC1CCC[NH+](Cc2ccccc2)CC1=O
|
nitro
|
hydroxyl
|
c6b9c7ab-13e8-4dd7-a6fa-802b5a84ec2a
|
delete
|
Modify the molecule Cc1cc(N2CC(C)Cc3ccccc32)ccc1CBr by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(N2CC(C)Cc3ccccc32)ccc1CBr
|
Cc1ccc(N2CC(C)Cc3ccccc32)cc1C
| null |
halo
|
3e2beff3-1d7c-4528-8699-c01a27fb116a
|
delete
|
Please remove a amide from the molecule CC(C)[NH+]1CCC(=NNC(=O)CCC(=O)NCc2ccccc2)CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)[NH+]1CCC(=NNC(=O)CCC(=O)NCc2ccccc2)CC1.
|
CC(C)[NH+]1CCC(=NNC(=O)CCc2ccccc2)CC1
| null |
amide
|
d8de8d0d-9fa5-44ab-9b6b-5d0edbb65fd2
|
delete
|
Modify the molecule O=C(Cc1cccc2ccccc12)NCC1CCCC1O by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Cc1cccc2ccccc12)NCC1CCCC1O
|
OC1CCCC1Cc1cccc2ccccc12
| null |
amide
|
98230ee7-1c90-4cb6-a0de-0d0ca694d659
|
add
|
Modify the molecule Cc1cc(NC(=O)NCCCOC(C)C)no1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(NC(=O)NCCCOC(C)C)no1
|
Cc1onc(NC(=O)NCCCOC(C)C)c1-c1ccccc1
|
benzene
| null |
9d04faf3-1ae8-4ab0-875b-f339a382a8f1
|
add
|
Please add a thiol to the molecule COc1ccc2cc(C(C)[NH2+]C3COC3)ccc2c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc2cc(C(C)[NH2+]C3COC3)ccc2c1.
|
COc1ccc2cc(C(C)[NH2+]C3COC3)cc(S)c2c1
|
thiol
| null |
a7c72f0a-57e9-4a8a-91d1-d4d7206f65a6
|
add
|
Modify the molecule [NH3+]C1(c2cncc3ccccc23)Cc2ccccc2C1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
[NH3+]C1(c2cncc3ccccc23)Cc2ccccc2C1
|
[NH3+]C1(c2cncc3ccccc23)Cc2ccccc2C1O
|
hydroxyl
| null |
62c2e184-2237-4967-825f-6aa65df789f0
|
delete
|
Modify the molecule COC1CC(n2c(C(C)Cl)nc3cc(Cl)ccc32)C1(C)C by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC1CC(n2c(C(C)Cl)nc3cc(Cl)ccc32)C1(C)C
|
COC1CC(n2c(C(C)Cl)nc3ccccc32)C1(C)C
| null |
halo
|
b7115d8b-89ed-47ac-a97a-06ffc1353db2
|
add
|
Modify the molecule C#CC(CC)C(O)C(c1ccc(C)cc1)S(C)(=O)=O by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C#CC(CC)C(O)C(c1ccc(C)cc1)S(C)(=O)=O
|
C#CC(CC)C(O)C(c1ccc(C)cc1-c1ccccc1)S(C)(=O)=O
|
benzene
| null |
7889c7f6-cdbc-4d9a-a382-50375c571470
|
add
|
Please add a benzene ring to the molecule O=C(C1CC[NH2+]CC1)N1CC[NH+](C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(C1CC[NH2+]CC1)N1CC[NH+](C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
|
O=C(C1CC[NH2+]CC1)N1CC[NH+](C2c3ccc(Cl)cc3CCc3cc(-c4ccccc4)cnc32)CC1
|
benzene
| null |
2a109678-49b4-4f8c-9ab2-9394cd03f650
|
sub
|
Modify the molecule CC(C)[NH2+]CC(Cc1cc(Br)cs1)C1CCS(=O)(=O)C1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)[NH2+]CC(Cc1cc(Br)cs1)C1CCS(=O)(=O)C1
|
CC(C)[NH2+]CC(Cc1cc(C(=O)[OH])cs1)C1CCS(=O)(=O)C1
|
carboxyl
|
halo
|
6fdeb9b9-5bda-4b3d-83ae-743f0e9f48de
|
add
|
Please add a hydroxyl to the molecule CCOc1ccc2nc(SCCCCS)[nH]c2c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1ccc2nc(SCCCCS)[nH]c2c1.
|
CCOc1cc(O)c2nc(SCCCCS)[nH]c2c1
|
hydroxyl
| null |
c37bcef9-ba21-41fa-ac57-877ece5aa949
|
delete
|
Modify the molecule CCCCCOC(=O)C(C)(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)NC(=O)c1ccc(C)cc1 by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCOC(=O)C(C)(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)NC(=O)c1ccc(C)cc1
|
CCCCCOC(=O)C(C)(C)P(=O)(COC(C)Cn1cnc2c(N)ncnc21)NC(=O)c1ccc(C)cc1
| null |
amine
|
f286693b-1a66-4433-8beb-e2663074f7c2
|
add
|
Modify the molecule CC(O)c1cc(F)ccc1OC1CCOC2(CCSC2)C1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(O)c1cc(F)ccc1OC1CCOC2(CCSC2)C1
|
CC(O)c1cc(F)cc(O)c1OC1CCOC2(CCSC2)C1
|
hydroxyl
| null |
87ce8f07-b422-4548-9956-00bc75b350e9
|
sub
|
Please substitute a halo in the molecule CC(c1ccc(C(F)(F)F)cc1)N(C)C(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1C(O)C(=O)[O-] with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(c1ccc(C(F)(F)F)cc1)N(C)C(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1C(O)C(=O)[O-]
|
CC(c1ccc(C(F)(F)S)cc1)N(C)C(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1C(O)C(=O)[O-]
|
thiol
|
halo
|
2c502c61-276b-4290-8419-b44c5451f90f
|
sub
|
Please substitute a hydroxyl in the molecule Cc1ccc(-n2c(O)cc(Sc3ccccc3C(=O)[O-])c2O)cc1 with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(-n2c(O)cc(Sc3ccccc3C(=O)[O-])c2O)cc1
|
Cc1ccc(-n2c(F)cc(Sc3ccccc3C(=O)[O-])c2O)cc1
|
halo
|
hydroxyl
|
9c8a4218-9c32-4456-b65f-f1ff048ac68e
|
delete
|
Please remove a amine from the molecule NC(=[NH+]O)OC12CC3CC(CC(C3)C1=O)C2.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NC(=[NH+]O)OC12CC3CC(CC(C3)C1=O)C2.
|
O=C1C2CC3CC(C2)CC1(OC=[NH+]O)C3
| null |
amine
|
51280355-2ef1-40ca-9cf1-9406f7b7329e
|
sub
|
Please substitute a halo in the molecule COc1ccc(C[NH+](CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)C2CC2)cc1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(C[NH+](CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)C2CC2)cc1
|
COc1ccc(C[NH+](CN2C(=O)c3cc(Cl)c(C#N)cc3C2=O)C2CC2)cc1
|
nitrile
|
halo
|
4edcb6cc-7c7b-4d12-aa63-283bf77262c7
|
delete
|
Modify the molecule COC(=O)C1=C(C)NC(CSC)=C(C(=O)OC)C1c1cccc(Cl)c1 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)C1=C(C)NC(CSC)=C(C(=O)OC)C1c1cccc(Cl)c1
|
COC(=O)C1=C(C)NC(CSC)=C(C(=O)OC)C1c1ccccc1
| null |
halo
|
a187e052-08f6-41d1-b2b6-07fee94bda25
|
add
|
Please add a hydroxyl to the molecule C[NH2+]Cc1c(S(=O)(=O)NCc2cn(C)nc2C)n[nH]c1C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH2+]Cc1c(S(=O)(=O)NCc2cn(C)nc2C)n[nH]c1C.
|
C[NH2+]Cc1c(S(=O)(=O)NCc2cn(C)nc2C)n[nH]c1CO
|
hydroxyl
| null |
f3189ef8-bc9a-4d77-b5e1-760dde49577c
|
sub
|
Modify the molecule Cc1nc(Cl)nc(NC2CCCC(C)CC2)c1N by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nc(Cl)nc(NC2CCCC(C)CC2)c1N
|
Cc1nc([N+](=O)[O-])nc(NC2CCCC(C)CC2)c1N
|
nitro
|
halo
|
edee943a-7bc8-4b0c-97e0-86fcc97af192
|
sub
|
Please substitute a hydroxyl in the molecule CCC1(O)C(O)c2c(c3c([O-])c4c(=O)ccc(=O)c4c([O-])c3c2=[N+]=[N-])C2OC3(CC)C(O)c4c(c5c([O-])c6c(=O)ccc(=O)c6c([O-])c5c4=[N+]=[N-])C(O)C3C21 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC1(O)C(O)c2c(c3c([O-])c4c(=O)ccc(=O)c4c([O-])c3c2=[N+]=[N-])C2OC3(CC)C(O)c4c(c5c([O-])c6c(=O)ccc(=O)c6c([O-])c5c4=[N+]=[N-])C(O)C3C21
|
CCC1(S)C(O)c2c(c3c([O-])c4c(=O)ccc(=O)c4c([O-])c3c2=[N+]=[N-])C2OC3(CC)C(O)c4c(c5c([O-])c6c(=O)ccc(=O)c6c([O-])c5c4=[N+]=[N-])C(O)C3C21
|
thiol
|
hydroxyl
|
78bcf57f-1cac-4f80-99d4-1f30b9284cf7
|
delete
|
Modify the molecule CC1CCC(NC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)CC1 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CCC(NC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)CC1
|
CC1CCC(NC(=O)CC23CC4CC(CC(C4)C2)C3)CC1
| null |
halo
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.