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 |
|---|---|---|---|---|---|---|
c98212b2-ef3f-46d1-82d3-02e42427acae
|
delete
|
Please remove a halo from the molecule NC1=[NH+]c2[nH]ncc2C([NH3+])N1C1Cc2ccccc2N(S(=O)(=O)c2ccc(F)cc2)C1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NC1=[NH+]c2[nH]ncc2C([NH3+])N1C1Cc2ccccc2N(S(=O)(=O)c2ccc(F)cc2)C1.
|
NC1=[NH+]c2[nH]ncc2C([NH3+])N1C1Cc2ccccc2N(S(=O)(=O)c2ccccc2C1
| null |
halo
|
15d2f146-8c22-41f0-9366-a8e2ff16c149
|
delete
|
Modify the molecule CC(C)(C)c1[nH]n(-c2ccc(Br)cc2)c2nnc(N)c1-2 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)c1[nH]n(-c2ccc(Br)cc2)c2nnc(N)c1-2
|
CC(C)(C)c1[nH]n(Br)c2nnc(N)c1-2
| null |
benzene
|
971d3e66-33eb-498f-834a-b82826254da8
|
add
|
Modify the molecule O=C1CCC(c2ccccc2OCCCl)=NN1 by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C1CCC(c2ccccc2OCCCl)=NN1
|
O=C1CC(C(=O)O)C(c2ccccc2OCCCl)=NN1
|
carboxyl
| null |
a0f403e0-368a-4a2b-8f71-8ad7fbaa7b1c
|
sub
|
Please substitute a halo in the molecule CCO[P+]([O-])(OCC)C(F)(F)C1CC(n2ccc(=O)[nH]c2=O)OC1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCO[P+]([O-])(OCC)C(F)(F)C1CC(n2ccc(=O)[nH]c2=O)OC1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
|
CCO[P+]([O-])(OCC)C(F)(C(=O)[OH])C1CC(n2ccc(=O)[nH]c2=O)OC1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
|
carboxyl
|
halo
|
6c40a09c-21be-4787-8b05-bac49d943067
|
sub
|
Please substitute a hydroxyl in the molecule CC(C)C[NH+]1CCN(Cc2cc(C(C)C)n[nH]2)CC1CCO with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)C[NH+]1CCN(Cc2cc(C(C)C)n[nH]2)CC1CCO
|
CC(C)C[NH+]1CCN(Cc2cc(C(C)C)n[nH]2)CC1CCF
|
halo
|
hydroxyl
|
28e79be0-8c8c-4883-aeaf-8dd565d85c02
|
sub
|
Please substitute a halo in the molecule CC(NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1ccc(F)c(Cl)c1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1ccc(F)c(Cl)c1
|
CC(NS(=O)(=O)c1cc(O)ccc1Cl)C(=O)Nc1ccc(F)c(Cl)c1
|
hydroxyl
|
halo
|
81d57920-1156-4593-a778-88a4abf8e46f
|
delete
|
Modify the molecule CCOCCn1c(=NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2cc(C)ccc21 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOCCn1c(=NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2cc(C)ccc21
|
CCOCCn1c(=NC(=O)c2ccc(S(=O)(=O)NC)cc2)sc2cc(C)ccc21
| null |
benzene
|
227ef7d3-1731-4bf5-ae67-22931b92eb19
|
add
|
Modify the molecule CN(C)C(=O)C1CCN(CC[NH2+]C23CCCC2C2CCC4C(C)(CCC5C(C)(C)C(c6ccc(C=O)cc6)=CCC54C)C2CC3)CC1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN(C)C(=O)C1CCN(CC[NH2+]C23CCCC2C2CCC4C(C)(CCC5C(C)(C)C(c6ccc(C=O)cc6)=CCC54C)C2CC3)CC1
|
CN(C)C(=O)C1CCN(CC[NH2+]C23CCCC2(O)C2CCC4C(C)(CCC5C(C)(C)C(c6ccc(C=O)cc6)=CCC54C)C2CC3)CC1
|
hydroxyl
| null |
a6d8d0fb-91c2-46c7-8e90-f82b1e05ddb8
|
sub
|
Please substitute a halo in the molecule FC(F)(F)c1cc(Nc2cc(NC3CCCC3)ncn2)ccc1Cl with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
FC(F)(F)c1cc(Nc2cc(NC3CCCC3)ncn2)ccc1Cl
|
CC(=O)C(F)(F)c1cc(Nc2cc(NC3CCCC3)ncn2)ccc1Cl
|
aldehyde
|
halo
|
22b750b6-e4c0-402a-a731-cf9010486889
|
delete
|
Please remove a halo from the molecule Cn1cccc1CI.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cn1cccc1CI.
|
Cc1cccn1C
| null |
halo
|
a6cbdded-7940-4afd-a0d9-536d0a02df43
|
sub
|
Please substitute a halo in the molecule CC(Cc1cccc(F)c1)C(=O)Nc1ccc(N2CCC(C(N)=O)CC2)cc1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(Cc1cccc(F)c1)C(=O)Nc1ccc(N2CCC(C(N)=O)CC2)cc1
|
CC(Cc1cccc(S)c1)C(=O)Nc1ccc(N2CCC(C(N)=O)CC2)cc1
|
thiol
|
halo
|
8af1a686-55ff-48b6-9ed3-8e925c885e22
|
add
|
Please add a benzene ring to the molecule Cc1nn(C)c(NCc2cccc(OC3CCCCC3)c2)c1[N+](=O)[O-].
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nn(C)c(NCc2cccc(OC3CCCCC3)c2)c1[N+](=O)[O-].
|
Cc1nn(C)c(NCc2cccc(OC3CCCC(c4ccccc4)C3)c2)c1[N+](=O)[O-]
|
benzene
| null |
39e3dbbc-8bea-4dc2-8250-cd363420680a
|
sub
|
Please substitute a halo in the molecule COc1ccc(C(CC(=O)Cl)c2cccc(F)c2)cc1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(C(CC(=O)Cl)c2cccc(F)c2)cc1
|
COc1ccc(C(CC(=O)C(=O)O)c2cccc(F)c2)cc1
|
carboxyl
|
halo
|
a1f75648-2e4d-44d4-9be9-bcb42bb09bfe
|
delete
|
Please remove a amine from the molecule COc1ccc(OC)c(Sc2nc3c([nH]2)c(N)nc[n+]3CCc2ccc3c(c2)OCO3)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(OC)c(Sc2nc3c([nH]2)c(N)nc[n+]3CCc2ccc3c(c2)OCO3)c1.
|
COc1ccc(OC)c(Sc2nc3c(cnc[n+]3CCc3ccc4c(c3)OCO4)[nH]2)c1
| null |
amine
|
8cc17e82-1348-49d1-94fc-24e8a49ba005
|
delete
|
Please remove a hydroxyl from the molecule OCCn1cnc(Nc2ncc3cnn(Cc4ccccc4F)c3n2)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
OCCn1cnc(Nc2ncc3cnn(Cc4ccccc4F)c3n2)c1.
|
CCn1cnc(Nc2ncc3cnn(Cc4ccccc4F)c3n2)c1
| null |
hydroxyl
|
a1d11791-018c-43c1-a31b-d54dee731622
|
add
|
Please add a benzene ring to the molecule COC(=O)c1c(C(C)C)nc(-c2ccc(C(F)(F)F)cc2)n1C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)c1c(C(C)C)nc(-c2ccc(C(F)(F)F)cc2)n1C.
|
COC(=O)c1c(C(C)Cc2ccccc2)nc(-c2ccc(C(F)(F)F)cc2)n1C
|
benzene
| null |
43b5fa74-4712-494c-8f3a-a38163520521
|
add
|
Please add a hydroxyl to the molecule COc1ccc(-c2nc(NCc3ccccn3)nc3nn(C)c(N)c23)c(F)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(-c2nc(NCc3ccccn3)nc3nn(C)c(N)c23)c(F)c1.
|
COc1ccc(-c2nc(NCc3ccccn3)nc3nn(CO)c(N)c23)c(F)c1
|
hydroxyl
| null |
b03e15f2-7777-4404-ae16-f02344ad1518
|
sub
|
Please substitute a hydroxyl in the molecule CCOC(=O)C=C(O)Cc1oc2c(C(C)=O)c(O)c(C)c(O)c2c1C with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)C=C(O)Cc1oc2c(C(C)=O)c(O)c(C)c(O)c2c1C
|
CC(=O)C(=CC(=O)OCC)Cc1oc2c(C(C)=O)c(O)c(C)c(O)c2c1C
|
aldehyde
|
hydroxyl
|
047ff580-98d4-4412-82e0-dc5747ef2bab
|
add
|
Modify the molecule C=CCOC(=O)N1CC(C2=C(C(=O)[O-])N3C(=O)C(C(C)O[Si](C)(C)C(C)(C)C)C3C2)CC1CO[Si](C)(C)C(C)(C)C by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CCOC(=O)N1CC(C2=C(C(=O)[O-])N3C(=O)C(C(C)O[Si](C)(C)C(C)(C)C)C3C2)CC1CO[Si](C)(C)C(C)(C)C
|
C=CCOC(=O)N1CC(C2=C(C(=O)[O-])N3C(=O)C(C(C)O[Si](C)(C)C(C)(C)C)C3C2)CC1CO[Si](C)(Cc1ccccc1)C(C)(C)C
|
benzene
| null |
1f6b9419-b2cd-48dc-b17e-415c4d86b97f
|
delete
|
Modify the molecule CCCC(C)NC(=O)COC(=O)c1oc2ccc(OCC)cc2c1C by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCC(C)NC(=O)COC(=O)c1oc2ccc(OCC)cc2c1C
|
CCCC(C)OC(=O)c1oc2ccc(OCC)cc2c1C
| null |
amide
|
99e332e5-4f1d-4f7c-8671-8ef7b51ea3cb
|
sub
|
Modify the molecule COc1cc(CCl)cc(Cl)c1OCc1c(C)cccc1C by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(CCl)cc(Cl)c1OCc1c(C)cccc1C
|
COc1cc(CH2)cc(H)c1OCc1c(C)cccc1C=O
|
aldehyde
|
halo
|
357ab758-b8cf-4236-ab2b-acf11511b1a3
|
sub
|
Please substitute a halo in the molecule COc1ccc(CCCNC(=O)c2cc3ccc(F)cc3nc2Cl)cc1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(CCCNC(=O)c2cc3ccc(F)cc3nc2Cl)cc1
|
COc1ccc(CCCNC(=O)c2cc3ccc(O)cc3nc2Cl)cc1
|
hydroxyl
|
halo
|
801b05f6-968a-4228-bc8d-b0b70675e176
|
delete
|
Modify the molecule COc1ccc2cc(CNC(=O)Cn3nc4ccccn4c3=O)ccc2c1 by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc2cc(CNC(=O)Cn3nc4ccccn4c3=O)ccc2c1
|
COc1ccc2cc(Cn3nc4ccccn4c3=O)ccc2c1
| null |
amide
|
d088bae9-bd14-45f1-b4b4-7a54a3ed491c
|
add
|
Please add a hydroxyl to the molecule CC(CC=C[NH+](C)C)=C(C)c1ccccc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(CC=C[NH+](C)C)=C(C)c1ccccc1.
|
CC(CC=C[NH+](C)C)=C(CO)c1ccccc1
|
hydroxyl
| null |
2d845871-e177-45d7-b57a-c9a515001ba4
|
delete
|
Modify the molecule COc1cccc(CCNNC(=O)C2(Cc3ccc(Br)cc3)N=C(c3ccc(OCCCO)cc3)OC2c2ccccc2Br)c1 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cccc(CCNNC(=O)C2(Cc3ccc(Br)cc3)N=C(c3ccc(OCCCO)cc3)OC2c2ccccc2Br)c1
|
COc1cccc(CCNNC(=O)C2(Cc3ccc(Br)cc3)N=C(c3ccc(OCCCO)cc3)OC2c2ccccc2)c1
| null |
halo
|
2440bcd8-838d-4c6b-bb56-7a0311bf4b36
|
add
|
Please add a carboxyl to the molecule c1c[nH]c(-c2ccc3sccc3c2)n1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
c1c[nH]c(-c2ccc3sccc3c2)n1.
|
O=C(O)c1cc(-c2ncc[nH]2)cc2ccsc12
|
carboxyl
| null |
912c889b-9889-4356-a158-4183d27f8425
|
delete
|
Modify the molecule NC(Cc1ccc(O)cc1)C1NCCC(C(=O)[O-])[NH2+]1 by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NC(Cc1ccc(O)cc1)C1NCCC(C(=O)[O-])[NH2+]1
|
NC(Cc1ccc(O)cc1)C1CCC(C(=O)[O-])[NH2+]1
| null |
amine
|
41d01b81-441c-4373-a647-2cf8927ae756
|
delete
|
Please remove a amide from the molecule Cc1ccccc1NC(=O)CCSCc1ccccc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccccc1NC(=O)CCSCc1ccccc1.
|
Cc1ccccc1CSCc1ccccc1
| null |
amide
|
c37d7bc6-9eb6-4faa-9ebb-c39f63bc01ca
|
sub
|
Modify the molecule O=C(CCCOc1ccc(Cl)cc1)N1CCN(c2ccc(Br)cn2)CC1 by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(CCCOc1ccc(Cl)cc1)N1CCN(c2ccc(Br)cn2)CC1
|
N#Cc1ccc(OCCCC(=O)N2CCN(c3ccc(Br)cn3)CC2)cc1
|
nitrile
|
halo
|
661bf646-0431-4333-8858-147879697f05
|
delete
|
Please remove a amide from the molecule CCC(CC)C(=O)N1CCCN(C(=O)Cc2ccc3nc(C)[nH]c3c2)CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(CC)C(=O)N1CCCN(C(=O)Cc2ccc3nc(C)[nH]c3c2)CC1.
|
CCC(CC)C(=O)N1CCC(c2ccc3nc(C)[nH]c3c2)CC1
| null |
amide
|
ee644bd9-5698-4b0c-aab5-54a151416707
|
add
|
Please add a benzene ring to the molecule CNS(=O)(=O)c1cc(C(=O)OCCOc2ccc(C(C)C)c(C)c2)ccc1Cl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CNS(=O)(=O)c1cc(C(=O)OCCOc2ccc(C(C)C)c(C)c2)ccc1Cl.
|
CNS(=O)(=O)c1cc(C(=O)OCCOc2ccc(C(C)(C)c3ccccc3)c(C)c2)ccc1Cl
|
benzene
| null |
2ef1e0da-ca7b-4ca0-ac34-9efadc624e5e
|
sub
|
Please substitute a halo in the molecule CCNC(NCC(SC)c1cccc(Cl)c1)=[NH+]CC(=O)NC(C)(C)C with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCNC(NCC(SC)c1cccc(Cl)c1)=[NH+]CC(=O)NC(C)(C)C
|
CCNC(NCC(SC)c1ccc(C=O)cc1)=[NH+]CC(=O)NC(C)(C)C
|
aldehyde
|
halo
|
e13c7f7c-fd25-4392-80cf-a2f80dcc2180
|
delete
|
Please remove a hydroxyl from the molecule CCn1c(O)c2c(c1O)CCCC2.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCn1c(O)c2c(c1O)CCCC2.
|
CCn1cc2c(c1O)CCCC2
| null |
hydroxyl
|
187b65ba-c53c-4677-b9c5-5f33344bbae7
|
add
|
Modify the molecule CCOc1ccc(C2C(C(=O)OC)=CN=c3sc(=Cc4cc(Br)c(OCc5ccc([N+](=O)[O-])cc5)c(OCC)c4)c(=O)n32)cc1OCC by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1ccc(C2C(C(=O)OC)=CN=c3sc(=Cc4cc(Br)c(OCc5ccc([N+](=O)[O-])cc5)c(OCC)c4)c(=O)n32)cc1OCC
|
CCOc1ccc(C2C(C(=O)OC)=CN=c3sc(=Cc4cc(Br)c(OCc5ccc([N+](=O)[O-])cc5)c(OCC)c4)c(=O)n32)cc1OC(C)O
|
hydroxyl
| null |
3ce9a723-68e5-4e3b-acaf-f0bbe03f532a
|
delete
|
Please remove a amide from the molecule COC(=O)c1ccc(NC(=O)C(=O)NCC2CCN(C(=O)c3ccncc3)CC2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)c1ccc(NC(=O)C(=O)NCC2CCN(C(=O)c3ccncc3)CC2)cc1.
|
COC(=O)c1ccc(NOCC2CCN(C(=O)c3ccncc3)CC2)cc1
| null |
amide
|
835c99f2-a0fc-4b9c-9467-286e8586a157
|
delete
|
Please remove a halo from the molecule Fc1ccc(Oc2nc(N3CCOCC3)nc3c2C[NH+](Cc2ccsc2)CC3)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Fc1ccc(Oc2nc(N3CCOCC3)nc3c2C[NH+](Cc2ccsc2)CC3)cc1.
|
c1ccc(Oc2nc(N3CCOCC3)nc3c2C[NH+](Cc2ccsc2)CC3)cc1
| null |
halo
|
e789b289-79c7-4f20-bb8d-0c97c73b5f78
|
add
|
Modify the molecule CC1CCCC(CNC(=O)NC(C(=O)[O-])C(C)O)C1 by adding a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CCCC(CNC(=O)NC(C(=O)[O-])C(C)O)C1
|
CC1CCCC(CNC(=O)NC(C(=O)[O-])C(O)CCC=O)C1
|
aldehyde
| null |
4e9cfb7e-70d3-4906-89f9-73105aeeba4a
|
delete
|
Please remove a halo from the molecule COc1ccc(Oc2ccc(N3CC(C(=O)OCC(=O)Nc4ccccc4Cl)CC3=O)cc2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(Oc2ccc(N3CC(C(=O)OCC(=O)Nc4ccccc4Cl)CC3=O)cc2)cc1.
|
COc1ccc(Oc2ccc(N3CC(C(=O)OCC(=O)Nc4ccccc4)CC3=O)cc2)cc1
| null |
halo
|
42f8e06d-ee31-4586-af9a-8eaa412199e7
|
add
|
Please add a benzene ring to the molecule CC([NH3+])c1ccc(SC2CCCCC2)cn1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC([NH3+])c1ccc(SC2CCCCC2)cn1.
|
CC([NH3+])(c1ccccc1)c1ccc(SC2CCCCC2)cn1
|
benzene
| null |
412a28fa-aaf2-4759-b8d3-8a01c658a742
|
sub
|
Modify the molecule N#Cc1cccc(-c2nc(-c3ncc(C(F)(F)F)cc3Cl)no2)c1 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#Cc1cccc(-c2nc(-c3ncc(C(F)(F)F)cc3Cl)no2)c1
|
N#Cc1cccc(-c2nc(-c3ncc(C(O)(F)F)cc3Cl)no2)c1
|
hydroxyl
|
halo
|
f3f4032a-bf4c-4ec1-aa63-93194bcc46cd
|
sub
|
Modify the molecule Cc1ccc(S(=O)(=O)NC2(C)CCC2)c(Br)c1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(S(=O)(=O)NC2(C)CCC2)c(Br)c1
|
Cc1ccc(S(=O)(=O)NC2(C)CCC2)c(NO)c1
|
nitro
|
halo
|
c66e21bf-4766-4108-a163-576455f44bb5
|
sub
|
Modify the molecule O=C(C(C(F)(F)F)C(F)(F)F)N1CCC(Cl)C1 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(C(C(F)(F)F)C(F)(F)F)N1CCC(Cl)C1
|
O=C(C(C(O)(F)F)C(F)(F)F)N1CCC(Cl)C1
|
hydroxyl
|
halo
|
f45e6ec1-2f78-424f-a40f-4a4f60ac70bb
|
delete
|
Modify the molecule CC(C)N(CCC(=O)[O-])c1ccc(C(F)(F)F)cc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)N(CCC(=O)[O-])c1ccc(C(F)(F)F)cc1
|
CC(C)N(CCC(=O)[O-])C(F)(F)F
| null |
benzene
|
ade76f80-a4e5-488b-9cbd-ddb740742f69
|
add
|
Modify the molecule N#CC(=C[NH2+]CCCCCC(=O)[O-])C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#CC(=C[NH2+]CCCCCC(=O)[O-])C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
|
N#CC(=C[NH2+]CCC(O)CCC(=O)[O-])C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
|
hydroxyl
| null |
7ad5a764-a711-4110-bf1c-528bdb485542
|
sub
|
Please substitute a halo in the molecule CC(C)NC(=O)Nc1ccc(C[NH+]2CCOCC2)c(Cl)c1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)NC(=O)Nc1ccc(C[NH+]2CCOCC2)c(Cl)c1
|
CC(C)NC(=O)Nc1ccc(C[NH+]2CCOCC2)c(C#N)c1
|
nitrile
|
halo
|
da5b1c3e-2142-48cb-b28d-435b5491eb7c
|
add
|
Modify the molecule [NH3+]C1CC2CCC(C1)N2C(=O)CC1C=CCC1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
[NH3+]C1CC2CCC(C1)N2C(=O)CC1C=CCC1
|
[NH3+]C1CC2CCC(C1O)N2C(=O)CC1C=CCC1
|
hydroxyl
| null |
cc40c520-ad3a-4567-94c8-1eaa85cb359c
|
sub
|
Please substitute a hydroxyl in the molecule COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(C)c(O)c(C(=O)[O-])c1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(C)c(O)c(C(=O)[O-])c1
|
COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(C)c([N+](=O)[O-])c(C(=O)[O-])c1
|
nitro
|
hydroxyl
|
355cb3af-19d1-41e3-8570-7a1de1bba2ed
|
add
|
Please add a benzene ring to the molecule O=C(CCC(=O)N1CC[NH2+]CC1)NCc1ccco1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(CCC(=O)N1CC[NH2+]CC1)NCc1ccco1.
|
O=C(NCc1ccco1)C(CC(=O)N1CC[NH2+]CC1)c1ccccc1
|
benzene
| null |
d476e3d3-894c-48b3-8c16-bac1cdb62198
|
add
|
Modify the molecule CC([NH3+])(C(=O)N1CCC(NC(=O)Nc2ccc(F)cc2)C1)c1ccccc1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC([NH3+])(C(=O)N1CCC(NC(=O)Nc2ccc(F)cc2)C1)c1ccccc1
|
CC([NH3+])(C(=O)N1CCC(NC(=O)Nc2ccc(F)cc2O)C1)c1ccccc1
|
hydroxyl
| null |
32785635-e8db-4d29-a3e5-bda398aeeeaa
|
sub
|
Modify the molecule CCOCC1CCN(C(=O)Cc2ccc(O)c(F)c2)C1 by substituting a hydroxyl with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOCC1CCN(C(=O)Cc2ccc(O)c(F)c2)C1
|
CCOCC1CCN(C(=O)Cc2ccc(C(=O)[OH])c(F)c2)C1
|
carboxyl
|
hydroxyl
|
12c3c116-4edc-448a-ad53-32bd9ae95886
|
add
|
Please add a hydroxyl to the molecule CC(C)CC(C[NH3+])COc1ccccc1Cl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)CC(C[NH3+])COc1ccccc1Cl.
|
CC(C)C(O)C(C[NH3+])COc1ccccc1Cl
|
hydroxyl
| null |
cdf256a9-9f22-4124-92a4-896652c22f44
|
add
|
Please add a hydroxyl to the molecule O=C(COC(=O)C(NC(=O)c1ccco1)c1ccccc1)Nc1cccc(C(=O)NC2CC2)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(COC(=O)C(NC(=O)c1ccco1)c1ccccc1)Nc1cccc(C(=O)NC2CC2)c1.
|
O=C(COC(=O)C(NC(=O)c1ccco1)c1cccc(O)c1)Nc1cccc(C(=O)NC2CC2)c1
|
hydroxyl
| null |
b7a980a0-384f-4d43-92ac-aecfe5ee496c
|
sub
|
Please substitute a halo in the molecule CCOC(=O)Cc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)Cc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1
|
CCOC(=O)Cc1ccc(NC(=O)CN(c2ccc(O)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1
|
hydroxyl
|
halo
|
77605cef-ba4b-4fbb-aa55-5efc3421c017
|
sub
|
Please substitute a halo in the molecule CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(Cc3ccc(F)cc3)C2c2ccco2)cc1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(Cc3ccc(F)cc3)C2c2ccco2)cc1
|
CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2c2ccco2)cc1
|
nitro
|
halo
|
6b4b3a82-e3d8-434a-9bc9-3ea71fcf9b03
|
delete
|
Please remove a benzene ring from the molecule CCc1ccc(C)cc1OCC(O)COC(C)C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1ccc(C)cc1OCC(O)COC(C)C.
|
CCCOCC(O)COC(C)C
| null |
benzene
|
590c144e-519f-4ffa-b487-189576e6b6c6
|
add
|
Modify the molecule CC(O)C(C)[NH+]1CCC(C)(C)C1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(O)C(C)[NH+]1CCC(C)(C)C1
|
CC(O)C(CO)[NH+]1CCC(C)(C)C1
|
hydroxyl
| null |
c5cbc7ce-abc2-49c7-a39e-03d61a334b53
|
sub
|
Please substitute a hydroxyl in the molecule CC[NH+](CCOC)CC1(CO)CCOC1 with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC[NH+](CCOC)CC1(CO)CCOC1
|
CC[NH+](CCOC)CC1(CCl)CCOC1
|
halo
|
hydroxyl
|
86df2d99-925f-442d-9221-74e8c7c627e8
|
add
|
Please add a hydroxyl to the molecule O=C(Nc1ccc(C2CCC2)cn1)NC1CCCNC1=O.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Nc1ccc(C2CCC2)cn1)NC1CCCNC1=O.
|
O=C(Nc1ccc(C2(O)CCC2)cn1)NC1CCCNC1=O
|
hydroxyl
| null |
50bc811a-9a46-403b-ad0e-4c31403282b1
|
sub
|
Please substitute a halo in the molecule COc1cc(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CCCC3)ccc1OCc1ccccc1Cl with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CCCC3)ccc1OCc1ccccc1Cl
|
COc1cc(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CCCC3)ccc1OCc1ccccc1NO
|
nitro
|
halo
|
1fdf81e3-3580-47a3-893b-0b610242c86c
|
delete
|
Modify the molecule CC(C)Cn1c(=O)n(C)c(=O)c2cc(O)c(O)cc21 by removing a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)Cn1c(=O)n(C)c(=O)c2cc(O)c(O)cc21
|
CC(C)Cn1c(=O)n(C)c(=O)c2ccc(O)cc21
| null |
hydroxyl
|
126ec893-64dd-4737-84e0-06eaf3196df3
|
delete
|
Modify the molecule CCOc1ccc2cc(C(=O)Nc3ccc(Cl)cc3C)c(=O)oc2c1 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1ccc2cc(C(=O)Nc3ccc(Cl)cc3C)c(=O)oc2c1
|
CCOc1ccc2cc(C(=O)Nc3ccccc3C)c(=O)oc2c1
| null |
halo
|
338f7141-5bbc-4f7c-9e82-c7a072e68ae5
|
delete
|
Modify the molecule Cn1nccc1CNC(=O)NCCCC(=O)N1CCc2ccccc21 by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cn1nccc1CNC(=O)NCCCC(=O)N1CCc2ccccc21
|
Cn1nccc1CNC(=O)NCCC1Cc2ccccc21
| null |
amide
|
604798ce-8854-4018-9c31-53ba6c8572e2
|
sub
|
Please substitute a hydroxyl in the molecule COC(=O)CCC1OB(O)c2cc(O)cc(C)c21 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)CCC1OB(O)c2cc(O)cc(C)c21
|
COC(=O)CCC1OB(C(=O)[OH])c2cc(O)cc(C)c21
|
carboxyl
|
hydroxyl
|
7ef66792-71e2-4e7a-bc20-d9477872ec56
|
sub
|
Please substitute a halo in the molecule C=C[Si](C)(Cl)c1ccccc1C[NH+](C)C with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=C[Si](C)(Cl)c1ccccc1C[NH+](C)C
|
CC(=O)[Si](C)(C=C)c1ccccc1C[NH+](C)C
|
aldehyde
|
halo
|
3d6eaadd-e646-4b5c-9116-10317d4a668d
|
sub
|
Please substitute a halo in the molecule CCC(=O)Nc1ccc(NC(=O)C(C)NC(=O)C2CC[NH+](CC(=O)Nc3cc(C(=O)Nc4cc(F)ccc4F)ccc3C)CC2)cc1Cl with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(=O)Nc1ccc(NC(=O)C(C)NC(=O)C2CC[NH+](CC(=O)Nc3cc(C(=O)Nc4cc(F)ccc4F)ccc3C)CC2)cc1Cl
|
CCC(=O)Nc1ccc(NC(=O)C(C)NC(=O)C2CC[NH+](CC(=O)Nc3cc(C(=O)Nc4cc(NO)ccc4F)ccc3C)CC2)cc1Cl
|
nitro
|
halo
|
8a0aeecd-aadf-4569-b286-4037b4cae339
|
add
|
Please add a benzene ring to the molecule COc1ccc(NCC2CC[NH2+]CC2)cc1OCCO.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(NCC2CC[NH2+]CC2)cc1OCCO.
|
COc1ccc(NC(c2ccccc2)C2CC[NH2+]CC2)cc1OCCO
|
benzene
| null |
bec7cfb4-3503-43ef-b7cf-c0a7047ab15a
|
delete
|
Modify the molecule CC(F)Oc1ccccc1-c1noc(C2CC2)c1COC1CCC(O)(c2nc3c(F)cc(C(=O)[O-])cc3s2)CC1 by removing a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(F)Oc1ccccc1-c1noc(C2CC2)c1COC1CCC(O)(c2nc3c(F)cc(C(=O)[O-])cc3s2)CC1
|
CC(F)Oc1ccccc1-c1noc(C2CC2)c1COC1CCC(c2nc3c(F)cc(C(=O)[O-])cc3s2)CC1
| null |
hydroxyl
|
7fe0c6c2-6eb7-4990-9324-41f667b19c41
|
add
|
Modify the molecule CCCc1cc(C(C)=O)ccc1OCc1ccc(C(=O)[O-])cc1OC by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCc1cc(C(C)=O)ccc1OCc1ccc(C(=O)[O-])cc1OC
|
COc1cc(C(=O)[O-])ccc1COc1ccc(C(C)=O)cc1CCCc1ccccc1
|
benzene
| null |
424a16e2-4074-478c-be5f-30068a2cee1a
|
delete
|
Please remove a halo from the molecule CCc1csc2[nH+]cc(C(=O)NCC3C4CC4CN3C(=O)c3c(-c4ccccc4)nc4ccc(Cl)cn34)n12.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1csc2[nH+]cc(C(=O)NCC3C4CC4CN3C(=O)c3c(-c4ccccc4)nc4ccc(Cl)cn34)n12.
|
CCc1csc2[nH+]cc(C(=O)NCC3C4CC4CN3C(=O)c3c(-c4ccccc4)nc4ccccn34)n12
| null |
halo
|
affbf151-2f97-4fea-a0b0-ea1cdd1a6b57
|
delete
|
Modify the molecule Cc1cc(S(=O)(=O)Cl)n(-c2ccc(Cl)cc2)n1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(S(=O)(=O)Cl)n(-c2ccc(Cl)cc2)n1
|
Cc1cc(S(=O)(=O)Cl)n(Cl)n1
| null |
benzene
|
5c7ef52c-c0cb-45f3-a6a0-8df80b8b7351
|
add
|
Please add a hydroxyl to the molecule CCc1ncc(C(=O)Nc2ccc(NC(C)=O)c(OC)c2)s1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1ncc(C(=O)Nc2ccc(NC(C)=O)c(OC)c2)s1.
|
COc1cc(NC(=O)c2cnc(CCO)s2)ccc1NC(C)=O
|
hydroxyl
| null |
1f56159c-d358-4e5e-8c8a-11e28dfcf575
|
delete
|
Please remove a amine from the molecule CCOC(=O)c1c(NC(=CC(=O)c2ccccc2)C(=O)N2CCCCC2)sc2c1CCCC2.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)c1c(NC(=CC(=O)c2ccccc2)C(=O)N2CCCCC2)sc2c1CCCC2.
|
CCOC(=O)c1c(C(=CC(=O)c2ccccc2)C(=O)N2CCCCC2)sc2c1CCCC2
| null |
amine
|
c2c35e46-3ade-4433-a422-b69af1461d65
|
add
|
Modify the molecule CC12CC=C3C(CCC45CC6(CCC34C5)OCCO6)C1CCC2(O)CC(F)=C(F)F by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC12CC=C3C(CCC45CC6(CCC34C5)OCCO6)C1CCC2(O)CC(F)=C(F)F
|
CC12CC=C3C(CCC45CC6(CCC34C5)OCCO6)C1CC(C(=O)O)C2(O)CC(F)=C(F)F
|
carboxyl
| null |
7f995cb6-186a-4fff-ba63-2c5088830e28
|
add
|
Please add a benzene ring to the molecule CC(=O)N(C)CN=C(N)N[N+](=O)[O-].
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)N(C)CN=C(N)N[N+](=O)[O-].
|
CC(=O)N(CN=C(N)N[N+](=O)[O-])Cc1ccccc1
|
benzene
| null |
95552d78-6093-4f82-83cd-98181823c463
|
add
|
Modify the molecule Cc1ccc2[se]n(C3CCC(n4[se]c5ccc(C)cc5c4=O)CC3)c(=O)c2c1 by adding a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc2[se]n(C3CCC(n4[se]c5ccc(C)cc5c4=O)CC3)c(=O)c2c1
|
Cc1ccc2[se]n(C3CCC(n4[se]c5ccc(C)cc5c4=O)C(N)C3)c(=O)c2c1
|
amine
| null |
b7ffbeb1-1b8f-4287-afb9-79b5176ebaf8
|
add
|
Please add a benzene ring to the molecule COc1ccnc(NCC2CC(Cl)C2)n1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccnc(NCC2CC(Cl)C2)n1.
|
COc1nc(NCC2CC(Cl)C2)ncc1-c1ccccc1
|
benzene
| null |
59c7f20c-9e41-4361-862e-172367a81920
|
delete
|
Please remove a amine from the molecule CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCCCC2)ccc1Cl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCCCC2)ccc1Cl.
|
CC(C)(C)S(=O)(=O)c1cc(C(=O)N2CCCCC2)ccc1Cl
| null |
amine
|
f2c35951-6b70-4f08-83c5-50d4e01470bb
|
delete
|
Please remove a amide from the molecule CCC(=O)Nc1ccc(-c2cnc3n[nH]c(-c4nc5c(-c6ccc(C(N)=O)cc6)cccc5[nH]4)c3c2)cn1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(=O)Nc1ccc(-c2cnc3n[nH]c(-c4nc5c(-c6ccc(C(N)=O)cc6)cccc5[nH]4)c3c2)cn1.
|
Cc1ccc(-c2cnc3n[nH]c(-c4nc5c(-c6ccc(C(N)=O)cc6)cccc5[nH]4)c3c2)cn1
| null |
amide
|
48070aeb-760b-4b13-b1df-76a25fc9f5de
|
delete
|
Modify the molecule NC(=O)c1c(NC(=O)COC(=O)CCc2c[nH]c3ccccc23)sc2c1CCC2 by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NC(=O)c1c(NC(=O)COC(=O)CCc2c[nH]c3ccccc23)sc2c1CCC2
|
NC(=O)c1c(OC(=O)CCc2c[nH]c3ccccc23)sc2c1CCC2
| null |
amide
|
001401b7-ef4d-4b89-84a8-33b6a2177cc9
|
sub
|
Please substitute a halo in the molecule O=C([O-])c1cnc2nc(-c3cc(Cl)ccc3I)[nH]c2c1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C([O-])c1cnc2nc(-c3cc(Cl)ccc3I)[nH]c2c1
|
O=C([O-])c1cnc2nc(-c3cc(O)ccc3I)[nH]c2c1
|
hydroxyl
|
halo
|
b15ce586-b6a9-4b73-8988-b5628fd6b4ca
|
sub
|
Modify the molecule Cc1noc(C)c1CSCC(=O)OCC(=O)Nc1cccc(Cl)c1C by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1noc(C)c1CSCC(=O)OCC(=O)Nc1cccc(Cl)c1C
|
Cc1noc(C)c1CSCC(=O)OCC(=O)Nc1cccc(C#N)c1C
|
nitrile
|
halo
|
48b98187-57e4-4e4d-ac11-0676456d8910
|
add
|
Modify the molecule CCOC1CCC2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1C2=O by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC1CCC2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1C2=O
|
CC(OC1CCC2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1C2=O)c1ccccc1
|
benzene
| null |
2bafeca8-da8b-40e5-b4db-3f8a4a61d00e
|
add
|
Modify the molecule Cc1ccc(C(C)[NH2+]CC(=O)NC2CC2)cc1[N+](=O)[O-] by adding a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C(C)[NH2+]CC(=O)NC2CC2)cc1[N+](=O)[O-]
|
Cc1ccc(C(C)[NH2+]CC(=O)NC2CC2CC=O)cc1[N+](=O)[O-]
|
aldehyde
| null |
c97a0013-24c1-47e5-af71-6a33feb6cafe
|
add
|
Modify the molecule CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2OC)Cc2ccccc2)cc1 by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2OC)Cc2ccccc2)cc1
|
CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2c(OC)cccc2C(=O)O)Cc2ccccc2)cc1
|
carboxyl
| null |
b4cc3f84-15df-458a-b4b8-982f87d04ca2
|
delete
|
Modify the molecule COc1cc(C(=O)N(CC2CCCO2)c2nc3c(OC)ccc(Cl)c3s2)nc(OC)n1 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(C(=O)N(CC2CCCO2)c2nc3c(OC)ccc(Cl)c3s2)nc(OC)n1
|
COc1cc(C(=O)N(CC2CCCO2)c2nc3c(OC)cccc3s2)nc(OC)n1
| null |
halo
|
e981899d-ce76-4368-bc35-c3a23fec54b2
|
add
|
Modify the molecule [NH3+]CCCC(=O)Nc1ccc2c(c1)CCC2=O by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
[NH3+]CCCC(=O)Nc1ccc2c(c1)CCC2=O
|
[NH3+]CCCC(=O)Nc1ccc2c(c1)C(O)CC2=O
|
hydroxyl
| null |
8f24f622-636e-4b55-baa3-9924ae5f7f6d
|
sub
|
Modify the molecule O=C(CCc1nnc(CCc2ccccc2)o1)N1CCC(c2cccc(Cl)c2)C1 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(CCc1nnc(CCc2ccccc2)o1)N1CCC(c2cccc(Cl)c2)C1
|
O=C(CCc1nnc(CCc2ccccc2)o1)N1CCC(c2cccc(O)c2)C1
|
hydroxyl
|
halo
|
d9540c81-e668-4765-82c8-6469240f9e26
|
add
|
Please add a benzene ring to the molecule Cc1ccc(C([NH3+])c2ccc(C(C)C)cc2)c(Br)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C([NH3+])c2ccc(C(C)C)cc2)c(Br)c1.
|
Cc1cc(Br)c(C([NH3+])c2ccc(C(C)C)cc2)c(-c2ccccc2)c1
|
benzene
| null |
89b45a04-929a-4377-b67c-46210c36874c
|
add
|
Modify the molecule CS(=O)(=O)OCC1CCN(c2cc[nH+]cc2)CC1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CS(=O)(=O)OCC1CCN(c2cc[nH+]cc2)CC1
|
CS(=O)(=O)OC(O)C1CCN(c2cc[nH+]cc2)CC1
|
hydroxyl
| null |
1641035a-639a-48c8-818e-58d7a34e7b17
|
delete
|
Modify the molecule Cc1ccnc(NCCC(=O)N2CCCC2)c1C#N by removing a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccnc(NCCC(=O)N2CCCC2)c1C#N
|
Cc1ccnc(NCCC(=O)N2CCCC2)c1
| null |
nitrile
|
fe70b838-f442-49d3-bc59-a51ff7b5b4ce
|
sub
|
Please substitute a hydroxyl in the molecule C=C(COCc1ccccc1)Cc1cccc(O)c1O with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=C(COCc1ccccc1)Cc1cccc(O)c1O
|
C=C(COCc1ccccc1)Cc1cccc(Cl)c1O
|
halo
|
hydroxyl
|
1fdcba8b-70eb-4d48-ac7a-e5745f025141
|
add
|
Modify the molecule CC[NH+](Cc1ccc(N)cc1)Cc1ccccc1C by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC[NH+](Cc1ccc(N)cc1)Cc1ccccc1C
|
CC[NH+](Cc1ccc(N)cc1)Cc1ccccc1CO
|
hydroxyl
| null |
2e9160d4-8429-489a-a490-4ad296688d5c
|
delete
|
Modify the molecule COc1ccccc1C1(C(=O)NCc2ccc(-c3ccoc3)cc2)CC1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccccc1C1(C(=O)NCc2ccc(-c3ccoc3)cc2)CC1
|
COc1ccccc1C1(C(=O)NCc2ccoc2)CC1
| null |
benzene
|
31fb98da-2382-4ff6-ab53-278495e9b104
|
add
|
Please add a hydroxyl to the molecule Cc1cccc(-c2c(Cl)[nH]c(=O)n(C3CCC3)c2=O)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cccc(-c2c(Cl)[nH]c(=O)n(C3CCC3)c2=O)c1.
|
Cc1cccc(-c2c(Cl)[nH]c(=O)n(C3CCC3O)c2=O)c1
|
hydroxyl
| null |
c3589494-3168-47f1-ae21-f2dbb286ca2c
|
sub
|
Please substitute a hydroxyl in the molecule O=C(NCC1(O)CCC1)c1ccc2c(c1)OCO2 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NCC1(O)CCC1)c1ccc2c(c1)OCO2
|
O=C(NCC1(C(=O)[OH])CCC1)c1ccc2c(c1)OCO2
|
carboxyl
|
hydroxyl
|
87364a49-ab2d-4295-b3ac-465fc6859968
|
add
|
Modify the molecule Cc1c(C(=O)Nc2ccnn2Cc2ccccc2)cnn1C(C)(C)C by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1c(C(=O)Nc2ccnn2Cc2ccccc2)cnn1C(C)(C)C
|
CC(C)(C)n1ncc(C(=O)Nc2ccnn2Cc2ccccc2)c1CC(=O)O
|
carboxyl
| null |
017bdeef-f7c3-4c72-a469-bbe6ecfb9083
|
sub
|
Modify the molecule Cc1cccnc1N1C2CCC1CC(Br)C2 by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cccnc1N1C2CCC1CC(Br)C2
|
Cc1cccnc1N1C2CCC1CC(S)C2
|
thiol
|
halo
|
46ab6874-1c49-4179-9f05-7ec085449776
|
delete
|
Modify the molecule N#Cc1cc(-c2cc(C(=O)[O-])ccn2)cc(Cl)c1N1CCCCC1 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#Cc1cc(-c2cc(C(=O)[O-])ccn2)cc(Cl)c1N1CCCCC1
|
N#Cc1cc(-c2cc(C(=O)[O-])ccn2)ccc1N1CCCCC1
| null |
halo
|
f358c7dd-afab-4af2-be47-f513670eb931
|
add
|
Please add a hydroxyl to the molecule O=C(NC1CCCc2ccccc21)c1ccc2nc[nH]c2c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NC1CCCc2ccccc21)c1ccc2nc[nH]c2c1.
|
O=C(NC1CCCc2ccccc21)c1cc2[nH]cnc2cc1O
|
hydroxyl
| null |
43e7f6a5-1f31-46a6-9c84-c6a5b13d22e7
|
delete
|
Please remove a halo from the molecule Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NCCCC(=O)[O-].
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NCCCC(=O)[O-].
|
Cc1nc2nc(C(F)F)nn2c(C)c1CCC(=O)NCCCC(=O)[O-].
| null |
halo
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.