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 |
|---|---|---|---|---|---|---|
7e49fdc8-3e41-477a-9f2e-6ab5e9ddbfbf
|
sub
|
Please substitute a hydroxyl in the molecule CCCC(CCOBC1C=C2CCC3CC1CC23)CC(O)N1CC[NH2+]CC1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCC(CCOBC1C=C2CCC3CC1CC23)CC(O)N1CC[NH2+]CC1
|
CCCC(CCOBC1C=C2CCC3CC1CC23)CC(C(=O)[OH])N1CC[NH2+]CC1
|
carboxyl
|
hydroxyl
|
dc08da04-0d9b-46be-90a0-bf8719f92335
|
sub
|
Please substitute a halo in the molecule CCC(C)C([NH3+])COC(C)C(F)(F)F with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(C)C([NH3+])COC(C)C(F)(F)F
|
CCC(C)C([NH3+])COC(C)C(F)(F)S
|
thiol
|
halo
|
b532a19a-c85d-485d-b9d4-0be4981d0365
|
sub
|
Please substitute a halo in the molecule CC(C[NH2+]Cc1ccc(I)cc1)N1CCCC1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C[NH2+]Cc1ccc(I)cc1)N1CCCC1
|
CC(C[NH2+]Cc1ccc(S)cc1)N1CCCC1
|
thiol
|
halo
|
e24d81cf-a341-46a7-867c-e51a0e95d466
|
sub
|
Modify the molecule Cc1nn(C)c(Cl)c1S(=O)(=O)NCC(C)(O)c1ccccc1 by substituting a hydroxyl with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nn(C)c(Cl)c1S(=O)(=O)NCC(C)(O)c1ccccc1
|
Cc1nn(C)c(Cl)c1S(=O)(=O)NCC(C)(F)c1ccccc1
|
halo
|
hydroxyl
|
652eff7f-0461-425a-a105-0905ca4c37c0
|
sub
|
Please substitute a halo in the molecule O=C(Cl)c1cc2ccccc2cc1Oc1nc(Nc2ccc3ccccc3c2)nc(Oc2cc3ccccc3cc2C(=O)Cl)n1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Cl)c1cc2ccccc2cc1Oc1nc(Nc2ccc3ccccc3c2)nc(Oc2cc3ccccc3cc2C(=O)Cl)n1
|
O=C([OH])C(=O)c1cc2ccccc2cc1Oc1nc(Nc2ccc3ccccc3c2)nc(Oc2cc3ccccc3cc2C(=O)Cl)n1
|
carboxyl
|
halo
|
1171d03d-6313-4639-806a-01c24f4522d2
|
sub
|
Modify the molecule CC(C)(NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc2c(c1)CCNC(=O)C2 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc2c(c1)CCNC(=O)C2
|
CC(C)(NC(=O)c1ccc(O)s1)C(=O)Nc1ccc2c(c1)CCNC(=O)C2
|
hydroxyl
|
halo
|
bf002d27-00f5-455d-ab36-9320def7fc0c
|
sub
|
Please substitute a halo in the molecule CC(C)(C)c1nc2c(Cl)ccc(C(=O)[O-])c2o1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)c1nc2c(Cl)ccc(C(=O)[O-])c2o1
|
CC(C)(C)c1nc2c(C#N)ccc(C(=O)[O-])c2o1
|
nitrile
|
halo
|
217d1fec-9980-411d-a179-f52a42ad4eac
|
sub
|
Please substitute a halo in the molecule Cc1c(NC(=O)C[NH+]2CCC(C(=O)NC(C(=O)Nc3ccc(Cl)cc3C(=O)NCC(C)C)C(C)C)CC2)cccc1C(=O)N1CCCC1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1c(NC(=O)C[NH+]2CCC(C(=O)NC(C(=O)Nc3ccc(Cl)cc3C(=O)NCC(C)C)C(C)C)CC2)cccc1C(=O)N1CCCC1
|
Cc1c(NC(=O)C[NH+]2CCC(C(=O)NC(C(=O)Nc3ccc(O)cc3C(=O)NCC(C)C)C(C)C)CC2)cccc1C(=O)N1CCCC1
|
hydroxyl
|
halo
|
1aa362e2-1faf-46ac-aa9c-fcb9fe1a96ee
|
sub
|
Please substitute a halo in the molecule Cc1nsc(NS(=O)(=O)c2ccc3nc(Cl)ccc3c2)n1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nsc(NS(=O)(=O)c2ccc3nc(Cl)ccc3c2)n1
|
CC(=O)c1ccc2cc(S(=O)(=O)Nc3nc(C)ns3)ccc2n1
|
aldehyde
|
halo
|
e341b77b-a498-4f86-b823-597acb426b48
|
sub
|
Please substitute a halo in the molecule COc1cc(C)c(-c2nnc(CCO)o2)cc1Cl with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(C)c(-c2nnc(CCO)o2)cc1Cl
|
COc1cc(C)c(-c2nnc(CCO)o2)cc1C(=O)[OH]
|
carboxyl
|
halo
|
a93dc1ec-2bd4-4e6b-9129-8fb5529c9485
|
sub
|
Please substitute a hydroxyl in the molecule COCC(O)C(COC)OC(=O)N=[N+]=[N-] with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCC(O)C(COC)OC(=O)N=[N+]=[N-]
|
COCC(F)C(COC)OC(=O)N=[N+]=[N-]
|
halo
|
hydroxyl
|
80e9acf3-0386-483e-8bd7-de9a69933722
|
sub
|
Please substitute a hydroxyl in the molecule Cc1cc(C)cc(Oc2cccc(CO)n2)c1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(C)cc(Oc2cccc(CO)n2)c1
|
Cc1cc(C)cc(Oc2cccc(CC#N)n2)c1
|
nitrile
|
hydroxyl
|
b540a3b0-5d2a-4c7d-904b-fde2ead1fcf3
|
sub
|
Please substitute a halo in the molecule CC(NC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(F)(F)COc1ccccc1)C(=O)OCc1ccccc1CO[N+](=O)[O-] with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(NC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(F)(F)COc1ccccc1)C(=O)OCc1ccccc1CO[N+](=O)[O-]
|
CC(NC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(F)(C(=O)O)COc1ccccc1)C(=O)OCc1ccccc1CO[N+](=O)[O-]
|
carboxyl
|
halo
|
0062f874-8fd3-4086-85c1-fefb83bc0158
|
sub
|
Modify the molecule Cc1ccc(NC(=O)c2cccc(NC(=O)C3CCCN3C(=O)C3CC[NH+](CC(=O)Nc4cccc(C(=O)N5CCOCC5)c4C)CC3)c2C)cc1F by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(NC(=O)c2cccc(NC(=O)C3CCCN3C(=O)C3CC[NH+](CC(=O)Nc4cccc(C(=O)N5CCOCC5)c4C)CC3)c2C)cc1F
|
Cc1ccc(NC(=O)c2cccc(NC(=O)C3CCCN3C(=O)C3CC[NH+](CC(=O)Nc4cccc(C(=O)N5CCOCC5)c4C)CC3)c2C)cc1C(=O)O
|
carboxyl
|
halo
|
a4cfe805-a100-4cf1-a87a-242dff8032b3
|
sub
|
Please substitute a hydroxyl in the molecule CC(CC1CCCCCN1C(=O)OC(C)(C)C)[NH2+]CC(C)(C)O with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(CC1CCCCCN1C(=O)OC(C)(C)C)[NH2+]CC(C)(C)O
|
CC(CC1CCCCCN1C(=O)OC(C)(C)C)[NH2+]CC(C)(C)F
|
halo
|
hydroxyl
|
039b3553-6dd4-43f4-8466-7d1e680376e3
|
sub
|
Please substitute a hydroxyl in the molecule CC(C)CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC(CO)C(=O)NCC(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)[O-] with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC(CO)C(=O)NCC(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)[O-]
|
CC(C)CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(F)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC(CO)C(=O)NCC(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)[O-]
|
halo
|
hydroxyl
|
d36bd59f-a500-4461-8716-506e91c7fcf4
|
sub
|
Please substitute a halo in the molecule CC(Nc1c(Nc2cc(F)cc(F)c2)c(=O)c1=O)c1cccc2ccccc12 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(Nc1c(Nc2cc(F)cc(F)c2)c(=O)c1=O)c1cccc2ccccc12
|
CC(Nc1c(Nc2cc(F)cc(NO)c2)c(=O)c1=O)c1cccc2ccccc12
|
nitro
|
halo
|
1c6ec9eb-0fcd-4fb7-9663-809bb877ed3d
|
sub
|
Please substitute a hydroxyl in the molecule CCC(=O)OC1C(CO[P+](=S)Oc2ccccc2)OC(n2ccc(=O)[nH]c2=O)C1(C)O with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(=O)OC1C(CO[P+](=S)Oc2ccccc2)OC(n2ccc(=O)[nH]c2=O)C1(C)O
|
CCC(=O)OC1C(CO[P+](=S)Oc2ccccc2)OC(n2ccc(=O)[nH]c2=O)C1(C)C#N
|
nitrile
|
hydroxyl
|
4e126e7d-9aad-4b93-8236-7d054d7d47c2
|
sub
|
Modify the molecule N#CC(C#N)=C(C#N)c1ccc(-c2cc(-c3cc(-c4ccc(C(C#N)=C(C#N)C#N)s4)sc3-c3ccc(C(C#N)=C(C#N)C#N)s3)c(-c3ccc(C(C#N)=C(C#N)C#N)s3)s2)s1 by substituting a nitrile with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#CC(C#N)=C(C#N)c1ccc(-c2cc(-c3cc(-c4ccc(C(C#N)=C(C#N)C#N)s4)sc3-c3ccc(C(C#N)=C(C#N)C#N)s3)c(-c3ccc(C(C#N)=C(C#N)C#N)s3)s2)s1
|
N#CC(C#N)=C(C#N)c1ccc(-c2cc(-c3cc(-c4ccc(C(C#N)=C(C#N)NO)s4)sc3-c3ccc(C(C#N)=C(C#N)C#N)s3)c(-c3ccc(C(C#N)=C(C#N)C#N)s3)s2)s1
|
nitro
|
nitrile
|
6dafc86f-ffbb-4de0-8cf5-e30e63a8cb5f
|
sub
|
Modify the molecule C#CCNC(=O)C(C#N)=c1sc(=CNc2cccc(N3CCOCC3)n2)c(=O)n1CC by substituting a nitrile with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C#CCNC(=O)C(C#N)=c1sc(=CNc2cccc(N3CCOCC3)n2)c(=O)n1CC
|
C#CCNC(=O)C(S)=c1sc(=CNc2cccc(N3CCOCC3)n2)c(=O)n1CC
|
thiol
|
nitrile
|
ebaafe7e-45c2-4c0c-bdc0-9b92c6a67703
|
sub
|
Please substitute a halo in the molecule O=C(Cc1ccc(F)cc1)N(CCc1cccs1)Cc1ccco1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Cc1ccc(F)cc1)N(CCc1cccs1)Cc1ccco1
|
O=C([OH])c1ccc(CC(=O)N(CCc2cccs2)Cc2ccco2)cc1
|
carboxyl
|
halo
|
bfdf8dbc-e340-45ce-8b5d-16ab70fd3c5c
|
sub
|
Please substitute a halo in the molecule O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1cccnc1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1cccnc1
|
O=C(Nc1ccc(Oc2ccc(C#N)cc2)cc1)c1cccnc1
|
nitrile
|
halo
|
8516e600-801c-4bca-80cc-cd6bfc6d3c41
|
sub
|
Modify the molecule COC(=O)COc1ccc(O)c(C=O)c1 by substituting a hydroxyl with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)COc1ccc(O)c(C=O)c1
|
CC(=O)c1ccc(OCC(=O)OC)cc1C=O
|
aldehyde
|
hydroxyl
|
d75d00ad-f0e5-47b9-8b5e-9efd35abd458
|
sub
|
Please substitute a halo in the molecule CCCCCCCCCCCCCCCCCCOS(=O)(=O)N(CCCCCCCCCCCCCCCCCC)c1c(C)c([N+](=O)[O-])c(C)c([N+](=O)[O-])c1Cl with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCCCCCCCCCCCCCCOS(=O)(=O)N(CCCCCCCCCCCCCCCCCC)c1c(C)c([N+](=O)[O-])c(C)c([N+](=O)[O-])c1Cl
|
CCCCCCCCCCCCCCCCCCOS(=O)(=O)N(CCCCCCCCCCCCCCCCCC)c1c(C)c([N+](=O)[O-])c(C)c([N+](=O)[O-])c1C(=O)[OH]
|
carboxyl
|
halo
|
6f72f156-851a-40ba-8aa1-d2ca775dac56
|
sub
|
Please substitute a hydroxyl in the molecule COCC([NH3+])CCNC(=O)c1ccc(O)cc1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCC([NH3+])CCNC(=O)c1ccc(O)cc1
|
COCC([NH3+])CCNC(=O)c1ccc(C(=O)[OH])cc1
|
carboxyl
|
hydroxyl
|
9b394ce5-348b-46cf-b66d-0281f695503f
|
sub
|
Please substitute a halo in the molecule CNC(=O)c1ccc(NC(=O)C(C)NC(=O)C2CC[NH+](C(C)C(=O)Nc3cc(C(=O)Nc4ccccc4)ccc3C)CC2)cc1Cl with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CNC(=O)c1ccc(NC(=O)C(C)NC(=O)C2CC[NH+](C(C)C(=O)Nc3cc(C(=O)Nc4ccccc4)ccc3C)CC2)cc1Cl
|
CNC(=O)c1ccc(NC(=O)C(C)NC(=O)C2CC[NH+](C(C)C(=O)Nc3cc(C(=O)Nc4ccccc4)ccc3C)CC2)cc1O
|
hydroxyl
|
halo
|
261591d9-9aa0-48cb-8af6-4e8d02f6be2d
|
sub
|
Please substitute a halo in the molecule CN(CCC(F)(F)F)c1c(F)cccc1C=CC(=O)[O-] with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN(CCC(F)(F)F)c1c(F)cccc1C=CC(=O)[O-]
|
CN(CCC(F)(F)F)c1c(C=O)cccc1C=CC(=O)[O-]
|
aldehyde
|
halo
|
12ec75b2-f6b6-4065-87fa-927440721791
|
sub
|
Please substitute a halo in the molecule Cc1cc(Oc2ncc(Br)cc2Cl)ccc1C(C)C with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(Oc2ncc(Br)cc2Cl)ccc1C(C)C
|
Cc1cc(Oc2ncc(NO)cc2Cl)ccc1C(C)C
|
nitro
|
halo
|
2bb0bd4b-ba55-45bd-8cac-c4c536ebcc0b
|
sub
|
Modify the molecule CCOC(C)OC(C)(C)C(F)CCO by substituting a hydroxyl with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(C)OC(C)(C)C(F)CCO
|
CCOC(C)OC(C)(C)C(F)CCC(=O)[OH]
|
carboxyl
|
hydroxyl
|
442ae5a7-e1e6-40d3-b143-f3d13211a890
|
sub
|
Please substitute a halo in the molecule CCCCCCc1cc(C(C)(CC)c2ccc(-c3cccs3)s2)sc1-c1cc(CCCCCC)c(C(C)(Br)CC)s1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCCc1cc(C(C)(CC)c2ccc(-c3cccs3)s2)sc1-c1cc(CCCCCC)c(C(C)(Br)CC)s1
|
CCCCCCc1cc(C(C)(CC)c2ccc(-c3cccs3)s2)sc1-c1cc(CCCCCC)c(C(C)(O)CC)s1
|
hydroxyl
|
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
|
2f62738f-aedf-4e34-92b0-f5bd50e13a49
|
sub
|
Modify the molecule CCCN1C(=O)COc2ccc(NC(=O)CCC(=O)c3ccc(Cl)cc3)cc21 by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCN1C(=O)COc2ccc(NC(=O)CCC(=O)c3ccc(Cl)cc3)cc21
|
CCCN1C(=O)COc2ccc(NC(=O)CCC(=O)c3ccc(C=O)cc3)cc21
|
aldehyde
|
halo
|
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
|
c2238a90-dec0-434e-b176-2df1940baf4c
|
sub
|
Please substitute a halo in the molecule O=C(Nc1cc(C(F)(F)F)ccc1OCCc1ccc(OC(F)(F)F)cc1)c1cc(Cl)ccc1O with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Nc1cc(C(F)(F)F)ccc1OCCc1ccc(OC(F)(F)F)cc1)c1cc(Cl)ccc1O
|
CC(=O)C(F)(F)c1ccc(OCCc2ccc(OC(F)(F)F)cc2)c(NC(=O)c2cc(Cl)ccc2O)c1
|
aldehyde
|
halo
|
ad5b35c2-fcbc-481c-b299-432384ef9022
|
sub
|
Please substitute a halo in the molecule COCC(C)CC1CCC(C)C1Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1N(C)C with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCC(C)CC1CCC(C)C1Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1N(C)C
|
COCC(C)CC1CCC(C)C1Sc1cc(C(=O)Nc2cc(O)c(F)c(F)c2)ccc1N(C)C
|
hydroxyl
|
halo
|
0436c4d1-6d66-4d9f-b636-15881c7bb42b
|
sub
|
Please substitute a halo in the molecule O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccnn1COc1ccc(Cl)cc1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccnn1COc1ccc(Cl)cc1
|
O=C([OH])c1ccc(OCn2nccc2C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1
|
carboxyl
|
halo
|
80f586eb-a71c-4cb2-b6fe-cdacbf143bd4
|
sub
|
Please substitute a halo in the molecule CCC(c1ccc(F)cc1F)[NH+]1CCN(C(NCCNC(=O)C(C)C)=[NH+]C)CC1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(c1ccc(F)cc1F)[NH+]1CCN(C(NCCNC(=O)C(C)C)=[NH+]C)CC1
|
CC(=O)c1ccc(C(CC)[NH+]2CCN(C(NCCNC(=O)C(C)C)=[NH+]C)CC2)c(F)c1
|
aldehyde
|
halo
|
dae17198-e6ae-4bf7-b838-dae752ae9160
|
sub
|
Please substitute a halo in the molecule CCC[NH2+]C(COC(C)C)c1cccc(C)c1Cl with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC[NH2+]C(COC(C)C)c1cccc(C)c1Cl
|
CC(=O)c1c(C)cccc1C(COC(C)C)[NH2+]CCC
|
aldehyde
|
halo
|
dc51c0c0-f7ac-4ed4-bfb8-7f4ba9721406
|
sub
|
Please substitute a halo in the molecule CC(C)(C)OC(=O)NCCC1(F)CC[NH2+]CC1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)OC(=O)NCCC1(F)CC[NH2+]CC1
|
CC(=O)C1(CCNC(=O)OC(C)(C)C)CC[NH2+]CC1
|
aldehyde
|
halo
|
b7b66f45-1889-42af-9d20-8dc2d88acc1e
|
sub
|
Modify the molecule CCC1COC(C)CN1c1ccc(CBr)cn1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC1COC(C)CN1c1ccc(CBr)cn1
|
CCC1COC(C)CN1c1ccc(CC(=O)O)cn1
|
carboxyl
|
halo
|
65e6e066-cfc9-4449-9287-2efabf0285d0
|
sub
|
Modify the molecule CCOC(=O)c1ncn(-c2cc(C(=O)OC)c(N)cc2C(F)(F)F)n1 by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)c1ncn(-c2cc(C(=O)OC)c(N)cc2C(F)(F)F)n1
|
CCOC(=O)c1ncn(-c2cc(C(=O)OC)c(N)cc2C(F)(F)C#N)n1
|
nitrile
|
halo
|
97f49765-66c9-41f9-b61e-44a1cfbaa164
|
sub
|
Please substitute a halo in the molecule CC(C)N(CC1CCC[NH2+]1)C(=O)c1ccc(F)cc1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)N(CC1CCC[NH2+]1)C(=O)c1ccc(F)cc1
|
CC(C)N(CC1CCC[NH2+]1)C(=O)c1ccc(C=O)cc1
|
aldehyde
|
halo
|
1242f046-0444-42e6-945b-38ce1ff71833
|
sub
|
Please substitute a halo in the molecule O=C([O-])c1ccc(F)c(C[NH2+]Cc2cc(F)ccc2Br)c1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C([O-])c1ccc(F)c(C[NH2+]Cc2cc(F)ccc2Br)c1
|
O=C([O-])c1ccc(C=O)c(C[NH2+]Cc2cc(F)ccc2)c1
|
aldehyde
|
halo
|
3766ae31-8bc6-436d-88de-aac2a6549a0b
|
sub
|
Modify the molecule C[NH+](Cn1ccc(Br)n1)C1CCC1 by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+](Cn1ccc(Br)n1)C1CCC1
|
C[NH+](Cn1ccc(C#N)n1)C1CCC1
|
nitrile
|
halo
|
590d3e9a-21de-45cb-b09a-809881b35155
|
sub
|
Please substitute a halo in the molecule CC(CNC(=O)N1CC(=O)NC2CCCCC21)Oc1ccc(F)cc1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(CNC(=O)N1CC(=O)NC2CCCCC21)Oc1ccc(F)cc1
|
CC(CNC(=O)N1CC(=O)NC2CCCCC21)Oc1ccc(S)cc1
|
thiol
|
halo
|
b38d982b-780d-4f61-9515-8b560fbead00
|
sub
|
Please substitute a halo in the molecule ClCc1cc(I)c2ncc(Cl)cc2c1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
ClCc1cc(I)c2ncc(Cl)cc2c1
|
O=C(O)Cc1cc(I)c2ncc(Cl)cc2c1
|
carboxyl
|
halo
|
8c7848a9-ef47-4be4-9112-3c077a6f3a0e
|
sub
|
Please substitute a halo in the molecule O=C(CSc1nc2ncccc2o1)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(CSc1nc2ncccc2o1)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1
|
N#Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4ncccc4o3)cc2)cc1
|
nitrile
|
halo
|
153a0098-774f-4b7c-b0ce-c8e545414aba
|
sub
|
Please substitute a halo in the molecule CS(=O)(=O)c1ccc(C(=O)c2c(C(=O)[O-])noc2C2CC2)c(F)c1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CS(=O)(=O)c1ccc(C(=O)c2c(C(=O)[O-])noc2C2CC2)c(F)c1
|
CS(=O)(=O)c1ccc(C(=O)c2c(C(=O)[O-])noc2C2CC2)c(C#N)c1
|
nitrile
|
halo
|
edb1c26e-a4fb-43de-b497-5cc7d7304e15
|
sub
|
Please substitute a hydroxyl in the molecule Cn1nc(CC(O)c2occc2Br)c2ccccc21 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cn1nc(CC(O)c2occc2Br)c2ccccc21
|
Cn1nc(CC(C#N)c2occc2Br)c2ccccc21
|
nitrile
|
hydroxyl
|
7366b87d-4b2b-4de9-86d0-193dc5158b15
|
sub
|
Please substitute a halo in the molecule CCOC(=O)C1=C(NC(=O)c2ccccc2C)SC(=Cc2cc3c(cc2Cl)OCO3)C1=O with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)C1=C(NC(=O)c2ccccc2C)SC(=Cc2cc3c(cc2Cl)OCO3)C1=O
|
CCOC(=O)C1=C(NC(=O)c2ccccc2C)SC(=Cc2cc3c(cc2O)OCO3)C1=O
|
hydroxyl
|
halo
|
308d8ecc-2054-4ca9-8c7b-c9131d2bc119
|
sub
|
Please substitute a hydroxyl in the molecule Cc1cccc(C(=O)NCC(O)c2cncs2)c1C with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cccc(C(=O)NCC(O)c2cncs2)c1C
|
Cc1cccc(C(=O)NCC(NO)c2cncs2)c1C
|
nitro
|
hydroxyl
|
6da4c218-2bc0-49dc-8f86-9b44e9616a7c
|
sub
|
Please substitute a halo in the molecule CC(=O)c1c(Cl)c(=O)[nH]n1C with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)c1c(Cl)c(=O)[nH]n1C
|
CC(=O)c1c(O)c(=O)[nH]n1C
|
hydroxyl
|
halo
|
72931d5a-f01f-4f7e-b090-a031f5b758cb
|
sub
|
Modify the molecule [NH3+]CCCCCS(=O)(=O)c1ccc(Cl)cc1 by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
[NH3+]CCCCCS(=O)(=O)c1ccc(Cl)cc1
|
[NH3+]CCCCCS(=O)(=O)c1ccc(S)cc1
|
thiol
|
halo
|
a84abb1f-7ca2-45e0-be75-edfa1d2b0ecd
|
sub
|
Please substitute a halo in the molecule CCCOC(=O)c1c(NC(=O)c2ccc(COc3ccc(Br)cc3)o2)sc(C(=O)OC)c1C with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCOC(=O)c1c(NC(=O)c2ccc(COc3ccc(Br)cc3)o2)sc(C(=O)OC)c1C
|
CCCOC(=O)c1c(NC(=O)c2ccc(COc3ccc(C=O)cc3)o2)sc(C(=O)OC)c1C
|
aldehyde
|
halo
|
173b176f-bba0-41c4-9f31-723c1e711ce9
|
sub
|
Modify the molecule CCn1nnnc1NCc1cc(Cl)c(OC(C)C)c(OC)c1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCn1nnnc1NCc1cc(Cl)c(OC(C)C)c(OC)c1
|
CCn1nnnc1NCc1cc(OC)c(OC(C)C)c(C(=O)O)c1
|
carboxyl
|
halo
|
2c5e8897-9c82-499c-87a4-d3323300fd7e
|
sub
|
Modify the molecule Cc1c(F)cc(F)c(Bc2c(F)cc(F)c(C)c2F)c1F by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1c(F)cc(F)c(Bc2c(F)cc(F)c(C)c2F)c1F
|
Cc1c(O)cc(F)c(Bc2c(F)cc(F)c(C)c2F)c1F
|
hydroxyl
|
halo
|
2e7104b0-f2df-427e-b92a-d4ca300809ee
|
sub
|
Modify the molecule CCc1ccccc1-n1c(C)cc(C=Nc2ccc(I)c(C)c2)c1C by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1ccccc1-n1c(C)cc(C=Nc2ccc(I)c(C)c2)c1C
|
CCc1ccccc1-n1c(C)cc(C=Nc2ccc(O)c(C)c2)c1C
|
hydroxyl
|
halo
|
87d230d4-2309-41d8-aad1-21cd0863aa18
|
sub
|
Please substitute a halo in the molecule CC(C)N(CCCO)C(=O)c1cnccc1Cl with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)N(CCCO)C(=O)c1cnccc1Cl
|
CC(C)N(CCCO)C(=O)c1cnccc1O
|
hydroxyl
|
halo
|
69cee75e-0a8c-4cde-8e9f-b29453d06fb8
|
sub
|
Please substitute a halo in the molecule CCCc1nc2c(C(N)=O)cc(N3CCOCC3)cc2n1Cc1ccccc1Cl with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCc1nc2c(C(N)=O)cc(N3CCOCC3)cc2n1Cc1ccccc1Cl
|
CC(=O)c1ccccc1Cn1c(CCC)nc2c(C(N)=O)cc(N3CCOCC3)cc21
|
aldehyde
|
halo
|
a8231a8b-fb71-4381-a83e-fe911ba2ae84
|
sub
|
Please substitute a halo in the molecule CC(C)=CC[NH+]1CCC(NC(=O)C2=NN(c3ccc(F)cc3)C(C(N)=O)C2)CC1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)=CC[NH+]1CCC(NC(=O)C2=NN(c3ccc(F)cc3)C(C(N)=O)C2)CC1
|
CC(C)=CC[NH+]1CCC(NC(=O)C2=NN(c3ccc(S)cc3)C(C(N)=O)C2)CC1
|
thiol
|
halo
|
4fb210fb-ae16-4ab8-804a-134264f946ff
|
sub
|
Modify the molecule O=C1CN(C(=O)Nc2ccccc2Br)c2ccccc2N1 by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C1CN(C(=O)Nc2ccccc2Br)c2ccccc2N1
|
O=C1CN(C(=O)Nc2ccc(C=O)cc2)c3ccccc3N1
|
aldehyde
|
halo
|
57222391-f415-4496-a4da-18d42b437808
|
sub
|
Please substitute a nitrile in the molecule Cc1ccc(-c2nn(Cc3ccccc3)cc2C=CC(=O)N(C)C(C)CC#N)cc1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(-c2nn(Cc3ccccc3)cc2C=CC(=O)N(C)C(C)CC#N)cc1
|
Cc1ccc(-c2nn(Cc3ccccc3)cc2C=CC(=O)N(C)C(C)CS)cc1
|
thiol
|
nitrile
|
22dbaab7-0148-4285-9b26-683b15d0e01b
|
sub
|
Modify the molecule CC(Cl)=C1C(C)=C(Cl)c2cc3ccc2CCc2ccc(cc21)CC3 by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(Cl)=C1C(C)=C(Cl)c2cc3ccc2CCc2ccc(cc21)CC3
|
CC(C#N)=C1C(C)=C(Cl)c2cc3ccc2CCc2ccc(cc21)CC3
|
nitrile
|
halo
|
71023501-52a6-4ce6-8b45-993561193e6a
|
sub
|
Modify the molecule Cc1noc(C)c1N(C)C(=O)CC(O)c1ccc(Cl)cc1 by substituting a hydroxyl with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1noc(C)c1N(C)C(=O)CC(O)c1ccc(Cl)cc1
|
CC(=O)C(CC(=O)N(C)c1c(C)noc1C)c1ccc(Cl)cc1
|
aldehyde
|
hydroxyl
|
3625d575-0873-43ab-8187-0a75cbab3ada
|
sub
|
Modify the molecule CN1CC(Nc2cccnc2C#N)CCC1=O by substituting a nitrile with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN1CC(Nc2cccnc2C#N)CCC1=O
|
CN1CC(Nc2cccnc2Br)CCC1=O
|
halo
|
nitrile
|
d0081828-73b3-4599-bc50-a37473615c06
|
sub
|
Please substitute a halo in the molecule CC(OC1OCCC(C2CCC(C[NH3+])O2)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(OC1OCCC(C2CCC(C[NH3+])O2)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
|
CC(OC1OCCC(C2CCC(C[NH3+])O2)C1c1ccccc1)c1cc(C(O)(F)F)cc(C(F)(F)F)c1
|
hydroxyl
|
halo
|
ca69c27d-7c57-4b9e-9a5f-bb9c8aafabf7
|
sub
|
Modify the molecule O=C(NC1CC[NH+](Cc2ccncc2)CC1)N1CCc2ccc(F)cc21 by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NC1CC[NH+](Cc2ccncc2)CC1)N1CCc2ccc(F)cc21
|
O=C(NC1CC[NH+](Cc2ccncc2)CC1)N1CCc2ccc(S)cc21
|
thiol
|
halo
|
574f02cb-9aa9-465b-b97d-5e0dc4ff3b6f
|
sub
|
Please substitute a halo in the molecule CC[NH2+]C(Cc1cc(F)ccc1F)c1cnn(C)c1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC[NH2+]C(Cc1cc(F)ccc1F)c1cnn(C)c1
|
CC[NH2+]C(Cc1cc(C(=O)[OH])ccc1F)c1cnn(C)c1
|
carboxyl
|
halo
|
f6c5f053-cf51-4dc1-947f-8fc699ce8123
|
sub
|
Please substitute a halo in the molecule Cn1c(-c2ccc(C(N)=O)cc2Cl)nnc1C(C)(C)Oc1c(F)cc(F)cc1F with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cn1c(-c2ccc(C(N)=O)cc2Cl)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
|
Cn1c(-c2ccc(C(N)=O)cc2C(=O)O)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
|
carboxyl
|
halo
|
a1e65667-264d-4b37-958a-8cbf69946450
|
sub
|
Please substitute a hydroxyl in the molecule C=CCN(Cn1nnc2ccccc21)C(=O)C1N(CCCCO)C(=O)C2C(C(=O)N(CC=C)c3ccccc3)C3(CC)CCC21O3 with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CCN(Cn1nnc2ccccc21)C(=O)C1N(CCCCO)C(=O)C2C(C(=O)N(CC=C)c3ccccc3)C3(CC)CCC21O3
|
C=CCN(Cn1nnc2ccccc21)C(=O)C1N(CCCCF)C(=O)C2C(C(=O)N(CC=C)c3ccccc3)C3(CC)CCC21O3
|
halo
|
hydroxyl
|
73196e20-d275-43c7-a911-0e47f625d10e
|
sub
|
Please substitute a halo in the molecule CCCCC1N(Br)C=N[NH+]1C(C)C with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCC1N(Br)C=N[NH+]1C(C)C
|
CCCCC1N(NO)C=N[NH+]1C(C)C
|
nitro
|
halo
|
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
|
aed478c1-1170-41c1-9c7d-468a41fa3851
|
sub
|
Please substitute a halo in the molecule CN(C)c1cc(C(F)(F)F)nc(NCc2cnn(-c3ccccc3)c2)n1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN(C)c1cc(C(F)(F)F)nc(NCc2cnn(-c3ccccc3)c2)n1
|
CN(C)c1cc(C(F)(F)C(=O)O)nc(NCc2cnn(-c3ccccc3)c2)n1
|
carboxyl
|
halo
|
a59ac0de-d265-4a39-9615-1552c419d68f
|
sub
|
Please substitute a hydroxyl in the molecule COC(=O)C12Oc3ccc(-c4ccc5c(c4[O-])C(=O)C4(O)C6CC(C)C(O)C4(O5)C(=O)O6)c(O)c3C([O-])=C1C(=O)CC(C)C2O with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)C12Oc3ccc(-c4ccc5c(c4[O-])C(=O)C4(O)C6CC(C)C(O)C4(O5)C(=O)O6)c(O)c3C([O-])=C1C(=O)CC(C)C2O
|
COC(=O)C12Oc3ccc(-c4ccc5c(c4[O-])C(=O)C4(C(=O)[OH])C6CC(C)C(O)C4(O5)C(=O)O6)c(O)c3C([O-])=C1C(=O)CC(C)C2O
|
carboxyl
|
hydroxyl
|
d4b7fd03-865f-432e-8366-184ad509ae7f
|
sub
|
Please substitute a halo in the molecule Cc1c(F)cccc1NC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1c(F)cccc1NC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N
|
Cc1c(C#N)cccc1NC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N
|
nitrile
|
halo
|
64750cf1-45f2-4f8d-aa25-97f1ea0fb5c4
|
sub
|
Modify the molecule O=C(NCc1ccc(C[NH+]2CCC(O)CC2)cc1)c1sccc1Br by substituting a hydroxyl with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NCc1ccc(C[NH+]2CCC(O)CC2)cc1)c1sccc1Br
|
O=C(NCc1ccc(C[NH+]2CCC(Br)CC2)cc1)c1sccc1Br
|
halo
|
hydroxyl
|
e103aa02-56c9-4a62-9dc9-7c4832f4bb15
|
sub
|
Modify the molecule CC(NC(=O)Cn1nc2ccccn2c1=O)c1ccc(Br)cc1 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(NC(=O)Cn1nc2ccccn2c1=O)c1ccc(Br)cc1
|
CC(NC(=O)Cn1nc2ccccn2c1=O)c1ccc(O)cc1
|
hydroxyl
|
halo
|
4deaeb98-1685-447f-a999-595da0e57a11
|
sub
|
Please substitute a halo in the molecule COc1cc(CC(=O)N2CC[NH+](CCc3ccc4c(=O)occc4c3)CC2)c(F)cc1C with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(CC(=O)N2CC[NH+](CCc3ccc4c(=O)occc4c3)CC2)c(F)cc1C
|
COc1cc(CC(=O)N2CC[NH+](CCc3ccc4c(=O)occc4c3)CC2)c(C(=O)[OH])cc1C
|
carboxyl
|
halo
|
570260b1-8d45-4c9b-b8d1-ba5735f106bd
|
sub
|
Modify the molecule CCCCC([NH2+]CCc1ccnn1C)c1ccc(F)cc1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCC([NH2+]CCc1ccnn1C)c1ccc(F)cc1
|
CCCCC([NH2+]CCc1ccnn1C)c1ccc(NO2)cc1
|
nitro
|
halo
|
87f70b7a-2b68-4a8a-be00-885dd1a1edf4
|
sub
|
Please substitute a halo in the molecule Clc1cccc(Nc2ncnc3ccc(NN=NCCCCCN=NNc4ccc5ncnc(Nc6cccc(Cl)c6)c5c4)cc23)c1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Clc1cccc(Nc2ncnc3ccc(NN=NCCCCCN=NNc4ccc5ncnc(Nc6cccc(Cl)c6)c5c4)cc23)c1
|
Oc1cccc(Nc2ncnc3ccc(NN=NCCCCCN=NNc4ccc5ncnc(Nc6cccc(Cl)c6)c5c4)cc23)c1
|
hydroxyl
|
halo
|
14263184-6aae-4347-992e-091207939223
|
sub
|
Please substitute a hydroxyl in the molecule CC1CN(C(C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2OC1C[NH+](C)Cc1ccc(-c2ccccc2)cc1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CN(C(C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2OC1C[NH+](C)Cc1ccc(-c2ccccc2)cc1
|
CC(=O)CC(C)N1CC(C)C(C[NH+](C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2CC1=O
|
aldehyde
|
hydroxyl
|
d920882b-4174-4df4-ad42-caa569f5d169
|
sub
|
Modify the molecule CS(=O)(=O)CCOc1ccc(Cl)cc1NC(=O)C[NH2+]CC1CC1 by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CS(=O)(=O)CCOc1ccc(Cl)cc1NC(=O)C[NH2+]CC1CC1
|
CS(=O)(=O)CCOc1ccc(CHO)cc1NC(=O)C[NH2+]CC2CC2
|
aldehyde
|
halo
|
1f6d96bd-a36d-47c0-9365-cd6040ea79fa
|
sub
|
Modify the molecule CCOc1cc(C[NH2+]CCc2ccccc2F)c(Br)cc1OCc1ccc(Cl)c(Cl)c1 by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1cc(C[NH2+]CCc2ccccc2F)c(Br)cc1OCc1ccc(Cl)c(Cl)c1
|
CCOc1cc(C[NH2+]CCc2ccccc2C#N)c(Br)cc1OCc1ccc(Cl)c(Cl)c1
|
nitrile
|
halo
|
a55ff03f-9cf0-47cf-bcba-17d09e201a61
|
sub
|
Modify the molecule CC(C)CNC(=O)NCC(=O)Nc1ccc(Cl)cc1 by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)CNC(=O)NCC(=O)Nc1ccc(Cl)cc1
|
CC(C)CNC(=O)NCC(=O)Nc1ccc(S)cc1
|
thiol
|
halo
|
37a1d88c-3de3-4703-ba8e-84a8e5b25e0f
|
sub
|
Please substitute a hydroxyl in the molecule Cn1ccc(CC(O)C(=O)[O-])n1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cn1ccc(CC(O)C(=O)[O-])n1
|
Cn1ccc(CC(C(=O)[O-])C(=O)[OH])n1
|
carboxyl
|
hydroxyl
|
12798594-92d0-478a-b51c-a7df27c517b3
|
sub
|
Modify the molecule CCOC(C)(C)C(O)c1ncccc1OC by substituting a hydroxyl with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(C)(C)C(O)c1ncccc1OC
|
CCOC(C)(C)C(C(=O)O)c1ncccc1OC
|
carboxyl
|
hydroxyl
|
20eed894-439f-4352-84ee-50beb5c1a91d
|
sub
|
Modify the molecule CCN(Cc1nc(N)c2cnn(C)c2n1)CC(C)C#N by substituting a nitrile with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCN(Cc1nc(N)c2cnn(C)c2n1)CC(C)C#N
|
CCN(Cc1nc(N)c2cnn(C)c2n1)CC(C)NO
|
nitro
|
nitrile
|
ea933c4e-7e65-4016-a504-de51d8644206
|
sub
|
Please substitute a hydroxyl in the molecule N=CCCCN(CC[NH3+])CC1OC(n2cnc3c(N)ncnc32)C(O)C1O with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N=CCCCN(CC[NH3+])CC1OC(n2cnc3c(N)ncnc32)C(O)C1O
|
N#CC1C(O)C(CN(CC[NH3+])CCCC=N)OC1n1cnc2c(N)ncnc21
|
nitrile
|
hydroxyl
|
8248501e-698e-4f41-96c0-1e2b07e781a3
|
sub
|
Please substitute a halo in the molecule COc1ccccc1CNc1nc(Cl)nc2c1ncn2C1CCCC1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccccc1CNc1nc(Cl)nc2c1ncn2C1CCCC1
|
COc1ccccc1CNc1nc(NO)nc2c1ncn2C1CCCC1
|
nitro
|
halo
|
93436a17-2caa-4f88-90d0-024cdd31b487
|
sub
|
Please substitute a halo in the molecule Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CS(=O)(=O)C3)cc1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CS(=O)(=O)C3)cc1
|
O=Cc1ccc(-n2nc3c(c2NC(=O)c2ccc([H])c([N+](=O)[O-])c2)CS(=O)(=O)C3)cc1
|
aldehyde
|
halo
|
52f4e6b6-4e78-41c9-8ff2-3a977cf958d6
|
sub
|
Please substitute a halo in the molecule O=C(CC1C(=O)Nc2c(-c3cccc(Cl)c3)cnn21)Nc1ccc([N+](=O)[O-])cc1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(CC1C(=O)Nc2c(-c3cccc(Cl)c3)cnn21)Nc1ccc([N+](=O)[O-])cc1
|
CC(=O)c1cccc(-c2cnn3c2NC(=O)C3CC(=O)Nc2ccc([N+](=O)[O-])cc2)c1
|
aldehyde
|
halo
|
cc324b80-b3ed-4ef8-9d51-417ccb840294
|
sub
|
Please substitute a halo in the molecule CCCCNC(=O)C1(C)CCCCN1C(=O)c1ccc(C)c(F)c1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCNC(=O)C1(C)CCCCN1C(=O)c1ccc(C)c(F)c1
|
CCCCNC(=O)C1(C)CCCCN1C(=O)c1ccc(C)c(C#N)c1
|
nitrile
|
halo
|
6d8ec947-a983-4fde-a95b-30c5fb5da45e
|
sub
|
Please substitute a halo in the molecule Cc1[nH]n(Cc2ccccc2)c2cc(OS(=O)(=O)C(F)(F)F)cc1-2 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1[nH]n(Cc2ccccc2)c2cc(OS(=O)(=O)C(F)(F)F)cc1-2
|
Cc1[nH]n(Cc2ccccc2)c2cc(OS(=O)(=O)C(O)(F)F)cc1-2
|
hydroxyl
|
halo
|
fe0104f4-3fe9-4975-883f-604cbe083c1e
|
sub
|
Please substitute a halo in the molecule CC(C)CCCNC(=O)NCc1cccc(OCC(F)F)c1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)CCCNC(=O)NCc1cccc(OCC(F)F)c1
|
CC(C)CCCNC(=O)NCc1cccc(OCC(O)F)c1
|
hydroxyl
|
halo
|
bc22d1c0-8f7b-40c4-8874-f6d64da52531
|
sub
|
Modify the molecule Cn1nc(Br)c2c1S(=O)(=O)CCN2 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cn1nc(Br)c2c1S(=O)(=O)CCN2
|
Cn1nc(O)c2c1S(=O)(=O)CCN2
|
hydroxyl
|
halo
|
6b68f401-4be7-4c4a-be16-23aa0b7ba5d0
|
sub
|
Please substitute a halo in the molecule COc1cc(-c2cc(C(=O)OCC(=O)N3N=C(c4ccc(Cl)cc4)CC3c3ccco3)c3ccccc3n2)cc(OC)c1OC with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(-c2cc(C(=O)OCC(=O)N3N=C(c4ccc(Cl)cc4)CC3c3ccco3)c3ccccc3n2)cc(OC)c1OC
|
CC(=O)c1ccc(C2=NN(C(=O)COC(=O)c3cc(-c4cc(OC)c(OC)c(OC)c4)nc4ccccc34)C(c3ccco3)C2)cc1
|
aldehyde
|
halo
|
20974b57-1265-4034-bcf8-84604cc852f8
|
sub
|
Please substitute a nitrile in the molecule CC(C#N)(CCCC(F)(F)F)NC1CCCCC1 with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C#N)(CCCC(F)(F)F)NC1CCCCC1
|
CC(I)(CCCC(F)(F)F)NC1CCCCC1
|
halo
|
nitrile
|
f16e8fa7-60b2-41d8-9eae-b8a0b9cd8e0f
|
sub
|
Please substitute a halo in the molecule CC[NH+](CC)CCNS(=O)(=O)c1cc(N)c(C)cc1F with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC[NH+](CC)CCNS(=O)(=O)c1cc(N)c(C)cc1F
|
CC[NH+](CC)CCNS(=O)(=O)c1cc(N)c(C)cc1C(=O)O
|
carboxyl
|
halo
|
bc06dddc-d832-4edc-80a0-fbfe9083c896
|
sub
|
Please substitute a halo in the molecule CCc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(OC(F)(F)F)cc2)SCC3)cc1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(OC(F)(F)F)cc2)SCC3)cc1
|
CCc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(OC(F)(F)NO)cc2)SCC3)cc1
|
nitro
|
halo
|
3b5f5e39-4855-4aca-bad6-6fef45810445
|
sub
|
Please substitute a halo in the molecule COc1cc(Cl)c(-c2ccc3c(c2)N2CC[NH2+]CCC2C3)c(Cl)c1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(Cl)c(-c2ccc3c(c2)N2CC[NH2+]CCC2C3)c(Cl)c1
|
CC(=O)c1cc(OC)cc(Cl)c1-c1ccc2c(c1)N1CC[NH2+]CCC1C2
|
aldehyde
|
halo
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.