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 |
|---|---|---|---|---|---|---|
ee0fbbe6-b595-4496-9180-acc2d5973633
|
sub
|
Please substitute a halo in the molecule Cc1sc2nc(COc3ccc(Cl)cc3Cl)nc(N)c2c1C with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1sc2nc(COc3ccc(Cl)cc3Cl)nc(N)c2c1C
|
Cc1sc2nc(COc3ccc(O)cc3Cl)nc(N)c2c1C
|
hydroxyl
|
halo
|
0e4861b0-136e-4dac-8d06-bb9b9739b7b9
|
sub
|
Please substitute a hydroxyl in the molecule CC(O)C1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(O)C1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1
|
CC(C#N)C1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1
|
nitrile
|
hydroxyl
|
929e8624-9ace-4101-9941-95665646e73c
|
sub
|
Please substitute a halo in the molecule CCC(CCCl)[NH2+]Cc1ccc(F)cc1Cl with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(CCCl)[NH2+]Cc1ccc(F)cc1Cl
|
CCC(CC[N+](=O)[O-])[NH2+]Cc1ccc(F)cc1Cl
|
nitro
|
halo
|
d9880917-b017-42de-913b-5fcc0184f553
|
sub
|
Please substitute a nitrile in the molecule N#Cc1ccc(S(=O)(=O)N2CCC(N3CCc4ccccc43)CC2)cc1F with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#Cc1ccc(S(=O)(=O)N2CCC(N3CCc4ccccc43)CC2)cc1F
|
O=S(=O)(c1ccc(O)c(F)c1)N1CCC(N2CCc3ccccc32)CC1
|
hydroxyl
|
nitrile
|
36c15a6e-e447-4c12-8c8a-faf0f0dc0bf7
|
sub
|
Modify the molecule Cc1ccc(CNC(=O)COC(=O)c2csc(-c3cccc(Cl)c3)n2)cc1 by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(CNC(=O)COC(=O)c2csc(-c3cccc(Cl)c3)n2)cc1
|
CC(=O)c1cccc(-c2nc(C(=O)OCC(=O)NCc3ccc(C)cc3)cs2)c1
|
aldehyde
|
halo
|
5af65bc3-dc39-40b1-8261-bb7969479a8f
|
sub
|
Please substitute a halo in the molecule CC=COc1ccc(C2CCCCC2)c(F)c1F with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC=COc1ccc(C2CCCCC2)c(F)c1F
|
CC=COc1ccc(C2CCCCC2)c([N+](=O)[O-])c1F
|
nitro
|
halo
|
b3fa0a0d-9064-4466-b5c3-baa3302fd0d6
|
sub
|
Please substitute a halo in the molecule COc1ccc(C2(NC(=O)Nc3ccccc3F)CCCC2)cc1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(C2(NC(=O)Nc3ccccc3F)CCCC2)cc1
|
COc1ccc(C2(NC(=O)Nc3ccccc3S)CCCC2)cc1
|
thiol
|
halo
|
e55381fa-d62e-4350-9270-90e37f3ae63c
|
sub
|
Please substitute a halo in the molecule C=CCN=C(CCl)C(CC(C)C)[NH+](Cc1ccccc1)Cc1ccccc1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CCN=C(CCl)C(CC(C)C)[NH+](Cc1ccccc1)Cc1ccccc1
|
C=CCN=C(CO)C(CC(C)C)[NH+](Cc1ccccc1)Cc1ccccc1
|
hydroxyl
|
halo
|
893aba2f-33e2-4203-8e5d-33c691df843e
|
sub
|
Please substitute a halo in the molecule O=C(CCSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1cc(C(=O)[O-])ccc1Cl with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(CCSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1cc(C(=O)[O-])ccc1Cl
|
N#Cc1ccc(C(=O)[O-])cc1NC(=O)CCSc1nc2ccccc2c(=O)n1-c1ccccc1
|
nitrile
|
halo
|
74eb0e32-18c1-4637-95d6-e2644c8c90f2
|
sub
|
Please substitute a nitrile in the molecule N#Cc1ccccc1NC1=C(Cl)C(=O)N(c2ccc(F)c(F)c2F)C1=O with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#Cc1ccccc1NC1=C(Cl)C(=O)N(c2ccc(F)c(F)c2F)C1=O
|
O=C1C(Cl)=C(Nc2ccccc2I)C(=O)N1c1ccc(F)c(F)c1F
|
halo
|
nitrile
|
00860366-618e-4372-a2d0-6c5edc566f0a
|
sub
|
Modify the molecule O=C(COc1cccc(C=NNC(=O)C(=O)NC2CC2)c1)Nc1ccccc1C(F)(F)F by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(COc1cccc(C=NNC(=O)C(=O)NC2CC2)c1)Nc1ccccc1C(F)(F)F
|
N#CC(c1ccccc1NC(=O)COc2cccc(C=NNC(=O)C(=O)NC3CC3)c2)F(F)F
|
nitrile
|
halo
|
49a57105-6f98-4515-93b7-b53e557b4b8a
|
sub
|
Please substitute a halo in the molecule CCC[NH2+]C(Cc1cc(F)cc(F)c1)c1ccc(Br)o1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC[NH2+]C(Cc1cc(F)cc(F)c1)c1ccc(Br)o1
|
CCC[NH2+]C(Cc1cc(F)cc(C(=O)[OH])c1)c1ccc(Br)o1
|
carboxyl
|
halo
|
8ce722c0-8f95-4ecd-ab51-259980e7f7f7
|
sub
|
Please substitute a halo in the molecule N#Cc1ncn(C(F)F)c1C#N with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#Cc1ncn(C(F)F)c1C#N
|
N#Cc1ncn(C(F)S)c1C#N
|
thiol
|
halo
|
9fa02d7c-d7f5-4da1-84b8-96081b2d876a
|
sub
|
Modify the molecule O=C1CC(N(C(=O)CCc2ccc(Cl)s2)C2CC2)C(=O)N1 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C1CC(N(C(=O)CCc2ccc(Cl)s2)C2CC2)C(=O)N1
|
O=C1CC(N(C(=O)CCc2ccc(O)s2)C2CC2)C(=O)N1
|
hydroxyl
|
halo
|
125dfb6c-aac6-4998-b94b-0596f12616b0
|
sub
|
Please substitute a halo in the molecule CCOCC(=O)NCC[NH+]1CCN(c2ccc(F)cc2)CC1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOCC(=O)NCC[NH+]1CCN(c2ccc(F)cc2)CC1
|
CCOCC(=O)NCC[NH+]1CCN(c2ccc(C(=O)O)cc2)CC1
|
carboxyl
|
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
|
73bb75d7-1d04-4fe6-8a61-ef9ac03f6979
|
sub
|
Please substitute a hydroxyl in the molecule CC(C)N(CCO)C(=O)C1CNC(=O)C[NH2+]1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)N(CCO)C(=O)C1CNC(=O)C[NH2+]1
|
CC(C)N(CCC#N)C(=O)C1CNC(=O)C[NH2+]1
|
nitrile
|
hydroxyl
|
33b909a0-a65f-473f-a21e-c12c66aad423
|
sub
|
Please substitute a halo in the molecule CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)C(Cc1ccccc1)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)C(Cc1ccccc1)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1
|
CCOc1ccccc1N(CC(=O)N(Cc1ccc(S)cc1Cl)C(Cc1ccccc1)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1
|
thiol
|
halo
|
04960d07-1269-47b2-8af7-9b8e1ca745b6
|
sub
|
Please substitute a halo in the molecule O=C1CCCC2=C1C(c1ccc(Cl)cc1)c1c([nH]c(SCc3ccccc3Cl)nc1=O)N2 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C1CCCC2=C1C(c1ccc(Cl)cc1)c1c([nH]c(SCc3ccccc3Cl)nc1=O)N2
|
O=C1CCCC2=C1C(c1ccc(C(=O)[OH])cc1)c1c([nH]c(SCc3ccccc3Cl)nc1=O)N2
|
carboxyl
|
halo
|
7b20d5bb-b338-4969-b5d5-e142bd070658
|
sub
|
Please substitute a halo in the molecule CC(C)(C)N1CC(=O)Nc2cc(N)cc(F)c21 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)N1CC(=O)Nc2cc(N)cc(F)c21
|
CC(C)(C)N1CC(=O)Nc2cc(N)cc(C#N)c21
|
nitrile
|
halo
|
e8cb11ef-d792-44fc-9d3b-a7e1b025141c
|
sub
|
Modify the molecule Cn1ccc(NC(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)n1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cn1ccc(NC(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)n1
|
Cn1ccc(NC(=O)c2ccccc2Nc2ccc(SC(F)C(=O)O)cc2)n1
|
carboxyl
|
halo
|
e177ffa7-d0a3-4056-9495-4dd65483367a
|
sub
|
Please substitute a hydroxyl in the molecule CSCC(C)(O)CNC(=O)CNC(=O)c1ccccc1Cl with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CSCC(C)(O)CNC(=O)CNC(=O)c1ccccc1Cl
|
CSCC(C)(C#N)CNC(=O)CNC(=O)c1ccccc1Cl
|
nitrile
|
hydroxyl
|
1b4104f2-58b4-47d6-b32d-0f4348a60211
|
sub
|
Modify the molecule Fc1ccc(F)c(-c2nnc(CCl)o2)c1 by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Fc1ccc(F)c(-c2nnc(CCl)o2)c1
|
N#Cc1ccc(F)c(-c2nnc(CCl)o2)c1
|
nitrile
|
halo
|
7e56fe7a-7583-4791-9cd8-1c909f0a2761
|
sub
|
Please substitute a halo in the molecule CC[NH2+]C(CC(C)CC(C)(C)C)c1ccc(F)c(C)c1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC[NH2+]C(CC(C)CC(C)(C)C)c1ccc(F)c(C)c1
|
CC[NH2+]C(CC(C)CC(C)(C)C)c1ccc(C(=O)[OH])c(C)c1
|
carboxyl
|
halo
|
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
|
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
|
f480b87b-f285-4ca6-a128-898edf02c880
|
sub
|
Please substitute a halo in the molecule CN(c1cc(Br)nc(N)n1)C1CCC1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN(c1cc(Br)nc(N)n1)C1CCC1
|
CN(c1cc(C#N)nc(N)n1)C1CCC1
|
nitrile
|
halo
|
89868b2f-df63-49ea-ba04-cb1a464afc2d
|
sub
|
Modify the molecule CCCCCCOP(=O)([O-])OC(COCC(CCCC(F)(F)F)(CCCC(F)(F)F)CCCC(F)(F)F)COP(=O)(OCCC#N)OCCCCCCOP(=O)(OCCC#N)OC(CC)COCC(CCCC(F)(F)F)(CCCC(F)(F)F)CCCC(F)(F)F by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCCOP(=O)([O-])OC(COCC(CCCC(F)(F)F)(CCCC(F)(F)F)CCCC(F)(F)F)COP(=O)(OCCC#N)OCCCCCCOP(=O)(OCCC#N)OC(CC)COCC(CCCC(F)(F)F)(CCCC(F)(F)F)CCCC(F)(F)F
|
CCCCCOP(=O)([O-])OC(COCC(CCCC(F)(F)F)(CCCC(F)(F)F)CCCC(F)(F)C(=O)O)COP(=O)(OCCC#N)OCCCCCCOP(=O)(OCCC#N)OC(CC)COCC(CCCC(F)(F)F)(CCCC(F)(F)F)CCCC(F)(F)F
|
carboxyl
|
halo
|
3ce3ecd9-ae11-4bae-ae47-c187719b14ed
|
sub
|
Modify the molecule COC(=O)Cc1c(C)c2ccc(O)c(CNc3ccc(OC)c(Cl)c3)c2oc1=O by substituting a hydroxyl with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)Cc1c(C)c2ccc(O)c(CNc3ccc(OC)c(Cl)c3)c2oc1=O
|
CC(=O)c1ccc2c(C)c(CC(=O)OC)c(=O)oc2c1CNc1ccc(OC)c(Cl)c1
|
aldehyde
|
hydroxyl
|
94a94f41-fa51-4237-8190-566c5f354927
|
sub
|
Please substitute a halo in the molecule CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1cc2cc(Cl)ccc2o1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1cc2cc(Cl)ccc2o1
|
CCn1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1cc2cc(Cl)ccc2o1
|
nitrile
|
halo
|
a1830399-032f-4369-ab53-6744579a39f4
|
sub
|
Please substitute a nitro in the molecule CCOc1ccc(C(=O)OC2CCN(C(=O)OC(C)(C)C)CC2)cc1[N+](=O)[O-] with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1ccc(C(=O)OC2CCN(C(=O)OC(C)(C)C)CC2)cc1[N+](=O)[O-]
|
CCOc1ccc(C(=O)OC2CCN(C(=O)OC(C)(C)C)CC2)cc1[SH]
|
thiol
|
nitro
|
61311f69-98d7-4326-a9b9-41a51a3d8e16
|
sub
|
Please substitute a nitrile in the molecule CCC(CC#N)NCCOCCOC with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(CC#N)NCCOCCOC
|
CCC(CO)NCCOCCOC
|
hydroxyl
|
nitrile
|
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
|
ddebdf69-70ef-4062-bbb5-be6b2dc13189
|
sub
|
Please substitute a hydroxyl in the molecule O=C(CCn1nc(-c2ccccc2)cc1-c1ccccc1)N=Nc1c(O)[nH]c2ccccc12 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(CCn1nc(-c2ccccc2)cc1-c1ccccc1)N=Nc1c(O)[nH]c2ccccc12
|
N#Cc1[nH]c2ccccc2c1N=NC(=O)CCn1nc(-c2ccccc2)cc1-c1ccccc1
|
nitrile
|
hydroxyl
|
b5846d75-001f-47b0-b08b-3227bbfe887d
|
sub
|
Please substitute a halo in the molecule CC(C)c1c(Cl)ncnc1NCC1(C2CC2)CC1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)c1c(Cl)ncnc1NCC1(C2CC2)CC1
|
CC(C)c1c([N+](=O)[O-])ncnc1NCC1(C2CC2)CC1
|
nitro
|
halo
|
f062a5ee-6387-4ebe-a743-e6e9f3040b9f
|
sub
|
Please substitute a halo in the molecule CC(C)(C)NC(=O)N(CCC[NH3+])c1ccc(F)cc1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)NC(=O)N(CCC[NH3+])c1ccc(F)cc1
|
CC(C)(C)NC(=O)N(CCC[NH3+])c1ccc([N+](=O)[O-])cc1
|
nitro
|
halo
|
482b2853-f19c-4ea7-b792-f50dcaaf2fe4
|
sub
|
Please substitute a hydroxyl in the molecule COc1cc(C(=O)[O-])cc(-c2cn[nH]c2N)c1O with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(C(=O)[O-])cc(-c2cn[nH]c2N)c1O
|
COc1cc(C(=O)[O-])cc(-c2cn[nH]c2N)c1S
|
thiol
|
hydroxyl
|
860de1bc-ac0f-498f-a238-b95a7eeea021
|
sub
|
Modify the molecule O=C(Nc1ccc(Nc2cccc(F)c2)nc1)c1ccc2c(c1)OCO2 by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Nc1ccc(Nc2cccc(F)c2)nc1)c1ccc2c(c1)OCO2
|
O=C(Nc1ccc(Nc2cccc(C=O)c2)nc1)c1ccc2c(c1)OCO2
|
aldehyde
|
halo
|
a4711f4b-15ca-4324-bd67-d26efd7230ca
|
sub
|
Please substitute a halo in the molecule NC(=O)C1CCN(c2ccc(Br)cc2CO)C1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NC(=O)C1CCN(c2ccc(Br)cc2CO)C1
|
CC(=O)c1ccc(N2CCC(C(N)=O)C2)c(CO)c1
|
aldehyde
|
halo
|
f8e01046-5d87-41a9-8e07-8c85ea14a637
|
sub
|
Modify the molecule CCN(CC)C(=O)c1ccc(NC(=O)C(C)NC(=O)C2CC[NH+](C(C)C(=O)Nc3cc(C(=O)N(CC)CC)ccc3Cl)CC2)c(C)c1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCN(CC)C(=O)c1ccc(NC(=O)C(C)NC(=O)C2CC[NH+](C(C)C(=O)Nc3cc(C(=O)N(CC)CC)ccc3Cl)CC2)c(C)c1
|
CCN(CC)C(=O)c1ccc(NC(=O)C(C)NC(=O)C2CC[NH+](C(C)C(=O)Nc3cc(C(=O)N(CC)CC)ccc3NO)CC2)c(C)c1
|
nitro
|
halo
|
1ffd12ec-5b25-4ed0-9d28-9b9ff2cd7dba
|
sub
|
Please substitute a halo in the molecule COc1ccccc1N1C(=O)CSC1c1cccc(Cl)c1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccccc1N1C(=O)CSC1c1cccc(Cl)c1
|
CC(=O)c1cccc(C2SCC(=O)N2c2ccccc2OC)c1
|
aldehyde
|
halo
|
ff9cf602-8a1b-4b91-9b61-8a24d432dca5
|
sub
|
Please substitute a halo in the molecule O=C([O-])CC1CCC[NH2+]C1c1ccc(C(F)(F)F)cc1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C([O-])CC1CCC[NH2+]C1c1ccc(C(F)(F)F)cc1
|
O=C([O-])CC1CCC[NH2+]C1c1ccc(C(O)(F)F)cc1
|
hydroxyl
|
halo
|
4d53d1a7-7a27-48b0-9bc4-59e66608a22e
|
sub
|
Please substitute a halo in the molecule C[NH+]1CCC(CNc2ccc(Br)c(Cl)c2)CC1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+]1CCC(CNc2ccc(Br)c(Cl)c2)CC1
|
CC(=O)c1ccc(NCC2CC[NH+](C)CC2)cc1Cl
|
aldehyde
|
halo
|
00b5b2c3-e4c1-47d0-a504-4e9aea1f3231
|
sub
|
Modify the molecule CNC(=O)C1CN(C(=O)CC(C)(C)CC([NH3+])C(O)CC(C)C(=O)[O-])c2ccccc21 by substituting a hydroxyl with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CNC(=O)C1CN(C(=O)CC(C)(C)CC([NH3+])C(O)CC(C)C(=O)[O-])c2ccccc21
|
CC(=O)C(CC(C)C(=O)[O-])C([NH3+])CC(C)(C)CC(=O)N1CC(C(=O)NC)c2ccccc21
|
aldehyde
|
hydroxyl
|
c49a46e2-42e1-4cf4-81d7-78a2e93a1c72
|
sub
|
Please substitute a hydroxyl in the molecule CC(C)c1nnsc1C(=O)NCc1cc(N)ccc1O with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)c1nnsc1C(=O)NCc1cc(N)ccc1O
|
CC(C)c1nnsc1C(=O)NCc1cc(N)ccc1Br
|
halo
|
hydroxyl
|
7c838abc-e532-40a1-b81c-5d5801474c91
|
sub
|
Please substitute a hydroxyl in the molecule CC(=O)c1cccc(N2C(=O)C(O)=C(c3cccc(OCC(C)C)c3)C2c2ccc(OCC(C)C)cc2)c1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)c1cccc(N2C(=O)C(O)=C(c3cccc(OCC(C)C)c3)C2c2ccc(OCC(C)C)cc2)c1
|
CC(=O)c1cccc(N2C(=O)C(C#N)=C(c3cccc(OCC(C)C)c3)C2c2ccc(OCC(C)C)cc2)c1
|
nitrile
|
hydroxyl
|
d40e3f8c-9190-473f-9ad8-59a29c64888e
|
sub
|
Modify the molecule Cc1cc(C(C)O)ccc1OCC1CC1 by substituting a hydroxyl with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(C(C)O)ccc1OCC1CC1
|
Cc1cc(C(C)S)ccc1OCC1CC1
|
thiol
|
hydroxyl
|
4fa01dcd-1f4f-40ed-a981-77b66ab06c69
|
sub
|
Please substitute a halo in the molecule CCCNC(=O)c1ccc(NC(=O)C(C)[NH+]2CCC(C(=O)NC(C(=O)Nc3cc(C(=O)NCc4ccc(F)cc4)ccc3C)C(C)C)CC2)c(C)c1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCNC(=O)c1ccc(NC(=O)C(C)[NH+]2CCC(C(=O)NC(C(=O)Nc3cc(C(=O)NCc4ccc(F)cc4)ccc3C)C(C)C)CC2)c(C)c1
|
CCCNC(=O)c1ccc(NC(=O)C(C)[NH+]2CCC(C(=O)NC(C(=O)Nc3cc(C(=O)NCc4ccc(C#N)cc4)ccc3C)C(C)C)CC2)c(C)c1
|
nitrile
|
halo
|
821b1461-d0d2-4b8b-9dc9-d684904e5a75
|
sub
|
Please substitute a halo in the molecule Nc1ccc(S(=O)(=O)Cc2ccc(Br)cc2)c(Cl)c1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Nc1ccc(S(=O)(=O)Cc2ccc(Br)cc2)c(Cl)c1
|
Nc1ccc(S(=O)(=O)Cc2ccc(O)cc2)c(Cl)c1
|
hydroxyl
|
halo
|
21915f61-ba46-4332-8b6f-400ecf60365a
|
sub
|
Please substitute a hydroxyl in the molecule CCC1CN(CC(C)(C)O)CC[NH+]1CC(C)O with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC1CN(CC(C)(C)O)CC[NH+]1CC(C)O
|
CCC1CN(CC(C)(C)C(=O)O)CC[NH+]1CC(C)O
|
carboxyl
|
hydroxyl
|
91b39ac8-9626-4e15-ab44-02c59b7e41c2
|
sub
|
Please substitute a halo in the molecule Cc1nn(Cc2cccc3c2OC(C)(C)C3)c(N)c1Br with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nn(Cc2cccc3c2OC(C)(C)C3)c(N)c1Br
|
CC(=O)c1c(C)nn(Cc2cccc3c2OC(C)(C)C3)c1N
|
aldehyde
|
halo
|
45cb1af0-0fc0-44b3-ab7e-29c6fc0b63bf
|
sub
|
Please substitute a hydroxyl in the molecule CC(C)Cc1ccc(C(C)C(=O)Oc2cc(O)cc(C=Cc3ccc(O)cc3)c2)cc1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)Cc1ccc(C(C)C(=O)Oc2cc(O)cc(C=Cc3ccc(O)cc3)c2)cc1
|
CC(C)Cc1ccc(C(C)C(=O)Oc2cc(S)cc(C=Cc3ccc(O)cc3)c2)cc1
|
thiol
|
hydroxyl
|
580e4ab4-7991-446c-adac-c61f5f9c881a
|
sub
|
Please substitute a halo in the molecule CC(C)CCCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)CCCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
|
CC(C)CCCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc(O)c(Cl)c2)CC1
|
hydroxyl
|
halo
|
54d0699b-f1d0-46b4-abf9-f2dfe7a11d10
|
sub
|
Please substitute a halo in the molecule C[NH+](C)CCCC(O)(c1ccc(F)cc1)c1ccc(C(=O)[O-])cc1CO with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+](C)CCCC(O)(c1ccc(F)cc1)c1ccc(C(=O)[O-])cc1CO
|
CC(=O)c1ccc(C(O)(CCC[NH+](C)C)c2ccc(C(=O)[O-])cc2CO)cc1
|
aldehyde
|
halo
|
2d34901c-a651-4376-a8bc-a8155eac5813
|
sub
|
Please substitute a hydroxyl in the molecule CC(O)c1ccc(F)cc1OCCCCC(C)(C)C#N with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(O)c1ccc(F)cc1OCCCCC(C)(C)C#N
|
CC(C#N)c1ccc(F)cc1OCCCCC(C)(C)C#N
|
nitrile
|
hydroxyl
|
8205d554-9319-4928-9261-a050eb05468d
|
sub
|
Modify the molecule Cc1cc(C(N)=[NH+]O)ccc1C[NH2+]Cc1ccc(Br)s1 by substituting a hydroxyl with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(C(N)=[NH+]O)ccc1C[NH2+]Cc1ccc(Br)s1
|
CC(=O)[NH+]=C(N)c1ccc(C[NH2+]Cc2ccc(Br)s2)c(C)c1
|
aldehyde
|
hydroxyl
|
1c1e2761-29d0-4e93-886d-55f70ed5ea38
|
sub
|
Please substitute a hydroxyl in the molecule CCOc1ccc(C2=C(O)C(=O)N(c3cccc(C)c3)C2c2coc3ccc(F)cc3c2=O)cc1OC with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1ccc(C2=C(O)C(=O)N(c3cccc(C)c3)C2c2coc3ccc(F)cc3c2=O)cc1OC
|
CCOc1ccc(C2=C(C(=O)[OH])C(=O)N(c3cccc(C)c3)C2c2coc3ccc(F)cc3c2=O)cc1OC
|
carboxyl
|
hydroxyl
|
9c5973f6-12c5-4e3e-88a7-1dd35c192af9
|
sub
|
Modify the molecule Nc1nccc(C(=O)Nc2ccc(Br)cc2Br)c1F by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Nc1nccc(C(=O)Nc2ccc(Br)cc2Br)c1F
|
Nc1nccc(C(=O)Nc2ccc(S)cc2Br)c1F
|
thiol
|
halo
|
fdb1cda4-e4b6-4d1d-a198-417af3c1b0b3
|
sub
|
Modify the molecule O=C(CCCC1CCCO1)Cc1cccc(Cl)c1 by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(CCCC1CCCO1)Cc1cccc(Cl)c1
|
O=C(CCCC1CCCO1)Cc1cccc(S)c1
|
thiol
|
halo
|
5df12a64-bd9a-4d71-b324-2ec5fb8810fe
|
sub
|
Please substitute a halo in the molecule [NH3+]C1C2=C([NH+]=CN1c1ccc(F)c(Cl)c1)N(c1cccc(C[NH+]3CCOCC3)c1)C([NH3+])S2 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
[NH3+]C1C2=C([NH+]=CN1c1ccc(F)c(Cl)c1)N(c1cccc(C[NH+]3CCOCC3)c1)C([NH3+])S2
|
[NH3+]C1C2=C([NH+]=CN1c1ccc(O)c(Cl)c1)N(c1cccc(C[NH+]3CCOCC3)c1)C([NH3+])S2
|
hydroxyl
|
halo
|
50da16b2-8dc8-49d7-b03e-ceae6dffbb2f
|
sub
|
Please substitute a hydroxyl in the molecule CCC1CCC(O)(c2ccc(C)c(C)c2)C1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC1CCC(O)(c2ccc(C)c(C)c2)C1
|
CCC1CCC(C(=O)O)(c2ccc(C)c(C)c2)C1
|
carboxyl
|
hydroxyl
|
cd44f306-0ba8-4b8d-aac0-6e8c7633074c
|
sub
|
Modify the molecule Nc1cc2c(=O)nc[nH]c2cc1Nc1cc(Br)ccc1Cl by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Nc1cc2c(=O)nc[nH]c2cc1Nc1cc(Br)ccc1Cl
|
Nc1cc2c(=O)nc[nH]c2cc1Nc1cc(O)ccc1Cl
|
hydroxyl
|
halo
|
5418ad07-3b8c-4337-8214-5be9186ccfc2
|
sub
|
Please substitute a halo in the molecule CCOC(=O)c1cccc(Sc2c(C)n(CC(=O)OC(C)(C)C)c3c(F)c(Cl)ccc23)c1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)c1cccc(Sc2c(C)n(CC(=O)OC(C)(C)C)c3c(F)c(Cl)ccc23)c1
|
CCOC(=O)c1cccc(Sc2c(C)n(CC(=O)OC(C)(C)C)c3c([N+](=O)[O-])c(Cl)ccc23)c1
|
nitro
|
halo
|
184fa7db-4e87-4133-880a-2243cf8d0d44
|
sub
|
Please substitute a halo in the molecule CCc1ccc(C([NH3+])c2cccc(Br)c2F)cc1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1ccc(C([NH3+])c2cccc(Br)c2F)cc1
|
CCc1ccc(C([NH3+])c2cccc(C(=O)[OH])c2F)cc1
|
carboxyl
|
halo
|
05e9933e-f6e8-4842-9be1-9adfd39c851b
|
sub
|
Please substitute a hydroxyl in the molecule C=CCC(O)(CC=C)CNC(=O)C1CCC(=O)N(C2CCCC2)C1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CCC(O)(CC=C)CNC(=O)C1CCC(=O)N(C2CCCC2)C1
|
C=CCC(CC=C)(CNC(=O)C1CCC(=O)N(C2CCCC2)C1)NO
|
nitro
|
hydroxyl
|
faa2268a-76a8-4f1f-a7c2-29a4e09e2f03
|
sub
|
Modify the molecule Cc1ccc(NC(=O)C2(O)CCSCC2)c(Cl)c1 by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(NC(=O)C2(O)CCSCC2)c(Cl)c1
|
CC(=O)c1cc(C)ccc1NC(=O)C1(O)CCSCC1
|
aldehyde
|
halo
|
b1441a98-fcd6-464a-9bb9-1a2e2af120c1
|
sub
|
Please substitute a hydroxyl in the molecule CCCCC(C(O)c1ccc2c(Cl)c(OC)ccc2c1)[NH+]1CCN(c2ccccc2OC)CC1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCC(C(O)c1ccc2c(Cl)c(OC)ccc2c1)[NH+]1CCN(c2ccccc2OC)CC1
|
CC(=O)C(c1ccc2c(Cl)c(OC)ccc2c1)C(CCCC)[NH+]1CCN(c2ccccc2OC)CC1
|
aldehyde
|
hydroxyl
|
ae01b4a7-8b9e-4216-9d66-bc83c2ea8582
|
sub
|
Please substitute a hydroxyl in the molecule CC(NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C1CCC[NH2+]1)C(C)O)C(C)O)C(=O)[O-] with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C1CCC[NH2+]1)C(C)O)C(C)O)C(=O)[O-]
|
CC(NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C1CCC[NH2+]1)C(C)O)C(C)O)C(=O)[O-]
|
carboxyl
|
hydroxyl
|
2959f716-4f1e-4bfa-b480-9698effc173d
|
sub
|
Modify the molecule CCOC(=O)CN(C)c1cc[nH+]cc1Br by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)CN(C)c1cc[nH+]cc1Br
|
CC(=O)c1c[nH+]ccc1N(C)CC(=O)OCC
|
aldehyde
|
halo
|
96dfd43e-eab2-449e-aa6a-9ad1c69cc30e
|
sub
|
Please substitute a halo in the molecule Oc1cccc(Cc2nc3cccc(Cl)n3n2)c1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Oc1cccc(Cc2nc3cccc(Cl)n3n2)c1
|
N#Cc1cccc2nc(Cc3cccc(O)c3)nn12
|
nitrile
|
halo
|
b53b1fcf-eb0e-42cb-8d42-ffd9961fd676
|
sub
|
Please substitute a halo in the molecule Cc1ccc(C([NH3+])CC2CCCCCC2)c(F)c1F with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C([NH3+])CC2CCCCCC2)c(F)c1F
|
CC(=O)c1c(C([NH3+])CC2CCCCCC2)ccc(C)c1F
|
aldehyde
|
halo
|
178543ae-098c-4f17-988a-afffaf0cd3f4
|
sub
|
Please substitute a halo in the molecule COc1cccc2c1nc(CCl)n2C1(C)CCOCC1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cccc2c1nc(CCl)n2C1(C)CCOCC1
|
COc1cccc2c1nc(CO)n2C1(C)CCOCC1
|
hydroxyl
|
halo
|
adaff2c9-410f-4b7e-a607-e473a4c782de
|
sub
|
Please substitute a halo in the molecule CN(CCO)C(=O)c1cnn(-c2ccccc2Cl)c1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN(CCO)C(=O)c1cnn(-c2ccccc2Cl)c1
|
CN(CCO)C(=O)c1cnn(-c2ccccc2C#N)c1
|
nitrile
|
halo
|
2f7ef51e-45a2-46b4-b64b-6650265af963
|
sub
|
Please substitute a halo in the molecule NC(C(F)F)C1CCCCC1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NC(C(F)F)C1CCCCC1
|
NC(C(O)F)C1CCCCC1
|
hydroxyl
|
halo
|
0689c643-096b-4713-9bb1-dc420b67e39a
|
sub
|
Modify the molecule CC(CCCCNC(=O)C=CC=Cc1ccccc1)C(=O)NO by substituting a hydroxyl with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(CCCCNC(=O)C=CC=Cc1ccccc1)C(=O)NO
|
CC(CCCCNC(=O)C=CC=Cc1ccccc1)C(=O)NI
|
halo
|
hydroxyl
|
4fb344e8-b4fe-4df7-8a81-a2ba7bab0018
|
sub
|
Modify the molecule CC(C)COC(=O)N1CCN(C(=O)COc2ccc(Cl)cc2)CC1 by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)COC(=O)N1CCN(C(=O)COc2ccc(Cl)cc2)CC1
|
CC(C)COC(=O)N1CCN(C(=O)COc2ccc(C#N)cc2)CC1
|
nitrile
|
halo
|
56a988c4-4161-40cb-8073-c8e2d7f48519
|
sub
|
Please substitute a halo in the molecule Cc1ccc(Sc2ncccc2Cl)c(CC(C)[NH3+])c1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(Sc2ncccc2Cl)c(CC(C)[NH3+])c1
|
Cc1ccc(Sc2ncccc2O)c(CC(C)[NH3+])c1
|
hydroxyl
|
halo
|
e143b5a2-63f8-4fc0-a982-4831f35403c4
|
sub
|
Modify the molecule CCCOc1ccc(Br)cc1CNc1ccc2[nH]c(=O)[nH]c2c1 by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCOc1ccc(Br)cc1CNc1ccc2[nH]c(=O)[nH]c2c1
|
CCCOc1ccc(C#N)cc1CNc1ccc2[nH]c(=O)[nH]c2c1
|
nitrile
|
halo
|
6054c3e6-691d-41d6-9033-1d0dc2e71f5d
|
sub
|
Modify the molecule COc1ccc(OCC(O)COc2ccc(I)cc2)cc1 by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(OCC(O)COc2ccc(I)cc2)cc1
|
CC(=O)c1ccc(OCC(O)COc2ccc(OC)cc2)cc1
|
aldehyde
|
halo
|
38d8c901-b3f3-48b0-b13f-d26d8d07f41e
|
sub
|
Modify the molecule C=CCN(CC=C)C(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Br)cc2)c1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CCN(CC=C)C(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Br)cc2)c1
|
C=CCN(CC=C)C(=O)c1ccc(C(=O)[OH])c(S(=O)(=O)Nc2ccc(Br)cc2)c1
|
carboxyl
|
halo
|
1d5f74b2-23a5-4b15-9e88-491e06703d80
|
sub
|
Please substitute a halo in the molecule O=C1CN(c2c(F)c(F)c(F)c(F)c2F)CC(=O)O1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C1CN(c2c(F)c(F)c(F)c(F)c2F)CC(=O)O1
|
O=C1CN(c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2)CC(=O)O1
|
nitro
|
halo
|
bb18d08d-186a-44b8-a85c-aeb654d996b6
|
sub
|
Please substitute a halo in the molecule O=C([O-])c1nn(-c2ccccn2)c(-c2ccccc2)c1Br with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C([O-])c1nn(-c2ccccn2)c(-c2ccccc2)c1Br
|
N#Cc1c(C(=O)[O-])nn(-c2ccccn2)c1-c1ccccc1
|
nitrile
|
halo
|
26bebca9-efe0-453a-bb33-bfcf2a0d4aa1
|
sub
|
Modify the molecule COc1cc(Cl)c(C)cc1NC(=O)c1cncc(C(=O)NC(C)C)c1 by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(Cl)c(C)cc1NC(=O)c1cncc(C(=O)NC(C)C)c1
|
COc1cc(S)c(C)cc1NC(=O)c1cncc(C(=O)NC(C)C)c1
|
thiol
|
halo
|
268f82ed-4a03-41dc-9f97-8e6845c795ff
|
sub
|
Modify the molecule COC(=O)Cn1c(=NC(=O)c2ccc(-c3ccccc3)cc2)sc2ccc(Cl)c(C)c21 by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)Cn1c(=NC(=O)c2ccc(-c3ccccc3)cc2)sc2ccc(Cl)c(C)c21
|
COC(=O)Cn1c(=NC(=O)c2ccc(-c3ccccc3)cc2)sc2cccc(CHO)c21
|
aldehyde
|
halo
|
c9330c50-7f88-42d4-93f7-29060e76d169
|
sub
|
Please substitute a hydroxyl in the molecule NC(COc1ccc2c(c1)CCC(=O)N2)=[NH+]O with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NC(COc1ccc2c(c1)CCC(=O)N2)=[NH+]O
|
NC(COc1ccc2c(c1)CCC(=O)N2)=[NH+]NO
|
nitro
|
hydroxyl
|
2c0f053b-fb1a-4c6b-a179-431f07c8249b
|
sub
|
Please substitute a halo in the molecule CCC(CC)C[NH+](CC)CCOCCCl with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(CC)C[NH+](CC)CCOCCCl
|
CCC(CC)C[NH+](CC)CCOCC(=O)H
|
aldehyde
|
halo
|
7452ade2-96bc-43d1-aebc-72a7642e0334
|
sub
|
Modify the molecule CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2cc(Cl)ccc2C)c1 by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2cc(Cl)ccc2C)c1
|
CC(=O)c1ccc(C)c(NS(=O)(=O)c2cc(-c3c(CC)noc3NC(C)=O)ccc2C)c1
|
aldehyde
|
halo
|
92fb19cf-cc99-4822-9e2b-8efb5ea6333e
|
sub
|
Please substitute a halo in the molecule CS(=O)(=O)CCOS(=O)(=O)C(F)(F)F with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CS(=O)(=O)CCOS(=O)(=O)C(F)(F)F
|
CS(=O)(=O)CCOS(=O)(=O)C(F)(F)NO
|
nitro
|
halo
|
bb863d0a-2a60-4394-9d1b-c6f41557623d
|
sub
|
Modify the molecule Cc1cc(C(=O)Nc2ccc(F)cc2F)ccc1NC(=O)C(C)[NH+]1CCC(C(=O)NCCC(=O)Nc2cccc(C(=O)NCC(C)C)c2C)CC1 by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(C(=O)Nc2ccc(F)cc2F)ccc1NC(=O)C(C)[NH+]1CCC(C(=O)NCCC(=O)Nc2cccc(C(=O)NCC(C)C)c2C)CC1
|
Cc1cc(C(=O)Nc2ccc(C#N)cc2F)ccc1NC(=O)C(C)[NH+]1CCC(C(=O)NCCC(=O)Nc2cccc(C(=O)NCC(C)C)c2C)CC1
|
nitrile
|
halo
|
3d8bc8d4-5c04-4111-9d4b-55424e660661
|
sub
|
Please substitute a halo in the molecule CC(C)COC(=O)CN(C(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)NC(C)C with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)COC(=O)CN(C(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)NC(C)C
|
CC(C)COC(=O)CN(C(=O)Nc1cc(Cl)cc(C(=O)[OH])c1)C(=O)NC(C)C
|
carboxyl
|
halo
|
94ce10e4-2347-4f41-a6bd-a6ac7b2502ae
|
sub
|
Please substitute a halo in the molecule [NH3+]CC(c1cccc(Br)c1)C1CCSCC1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
[NH3+]CC(c1cccc(Br)c1)C1CCSCC1
|
N#Cc1cccc(C(C[NH3+])C2CCSCC2)c1
|
nitrile
|
halo
|
1f510617-0dd9-423e-9363-8c6d0d217f7e
|
sub
|
Please substitute a halo in the molecule O=C([O-])C1CCN(CC(Cl)=CCl)c2ccccc21 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C([O-])C1CCN(CC(Cl)=CCl)c2ccccc21
|
O=C([O-])C1CCN(CC=C)c2cc([N+](=O)[O-])ccc21
|
nitro
|
halo
|
eedcd62d-481b-434c-99a1-f7144a1183e9
|
sub
|
Modify the molecule N#CC=CCCC(CO)NC(=O)[O-] by substituting a nitrile with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#CC=CCCC(CO)NC(=O)[O-]
|
O=C([O-])NC(CO)CCC=CBr
|
halo
|
nitrile
|
c44f5f0d-0897-4c69-a321-bcfc69a99358
|
sub
|
Please substitute a hydroxyl in the molecule CC(=O)C1=C([O-])C2C(=O)C3=C([O-])c4c(O)ccc(C=C5CCC5)c4CC3CC2CC1=O with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)C1=C([O-])C2C(=O)C3=C([O-])c4c(O)ccc(C=C5CCC5)c4CC3CC2CC1=O
|
CC(=O)C1=C([O-])C2C(=O)C3=C([O-])c4c(C(=O)O)ccc(C=C5CCC5)c4CC3CC2CC1=O
|
carboxyl
|
hydroxyl
|
a49e4b26-f5d4-4158-8ca4-f762911f30d1
|
sub
|
Please substitute a hydroxyl in the molecule CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCC=CCCCCCCCCCCC with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCC=CCCCCCCCCCCC
|
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC1OC(CC#N)C(O)C(O)C1O)OC(=O)CCCCC=CCCCCCCCCCCC
|
nitrile
|
hydroxyl
|
324a3aa5-4e85-4219-89e8-b76df2ef16aa
|
sub
|
Modify the molecule CC(=O)c1ccc(NCC#N)cc1 by substituting a nitrile with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)c1ccc(NCC#N)cc1
|
CC(=O)c1ccc(NCNO)cc1
|
nitro
|
nitrile
|
76cae3b5-f016-4503-bb42-3a289d264c05
|
sub
|
Please substitute a halo in the molecule CSCCCNc1ccc(OC(F)F)c(Cl)c1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CSCCCNc1ccc(OC(F)F)c(Cl)c1
|
CSCCCNc1ccc(OC(F)C#N)c(Cl)c1
|
nitrile
|
halo
|
df1653f3-e9d8-41c7-bd65-d9273fa1af41
|
sub
|
Please substitute a hydroxyl in the molecule CCCCCC(c1ccccc1O)C(CCCC)CCCC with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCC(c1ccccc1O)C(CCCC)CCCC
|
CCCCCC(c1ccccc1Br)C(CCCC)CCCC
|
halo
|
hydroxyl
|
6536cf01-960d-402c-accd-1643e48fe2f9
|
sub
|
Please substitute a halo in the molecule CCc1ccc(NC(=O)c2sc(COc3ccc(Cl)c(C)c3)nc2C)cc1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1ccc(NC(=O)c2sc(COc3ccc(Cl)c(C)c3)nc2C)cc1
|
CCc1ccc(NC(=O)c2sc(COc3ccc(C=O)c3)nc2C)cc1
|
aldehyde
|
halo
|
bfaffd69-6466-483c-96e6-138c0f82148b
|
sub
|
Modify the molecule C=CCc1cc(CC=Cc2ccccc2)c(O)c(OC)c1 by substituting a hydroxyl with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CCc1cc(CC=Cc2ccccc2)c(O)c(OC)c1
|
C=CCc1cc(CC=Cc2ccccc2)c(S)c(OC)c1
|
thiol
|
hydroxyl
|
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