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 |
|---|---|---|---|---|---|---|
028144ac-f019-45a1-bb86-7cbb681d66d9
|
add
|
Modify the molecule CCOC(=O)C1CCCN(c2ncnc(Nc3ccc(N=Nc4ccccc4)cc3)c2[N+](=O)[O-])C1 by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)C1CCCN(c2ncnc(Nc3ccc(N=Nc4ccccc4)cc3)c2[N+](=O)[O-])C1
|
CCOC(=O)C1CCCN(c2ncnc(Nc3ccc(N=Nc4ccccc4C(=O)O)cc3)c2[N+](=O)[O-])C1
|
carboxyl
| null |
a3eb984c-6d5a-4401-b7ac-c7c87ee2cec5
|
delete
|
Please remove a halo from the molecule CN(C)C(=O)C1CCCN1c1cncc(Br)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN(C)C(=O)C1CCCN1c1cncc(Br)c1.
|
CN(C)C(=O)C1CCCN1c1cccnc1
| null |
halo
|
0c9ce389-5019-4189-9861-088f7d7bbd3b
|
delete
|
Modify the molecule CC1(O)CCC2(CC1)C(=O)Cc1cc(B3OC(C)(C)C(C)(C)O3)ccc12 by removing a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1(O)CCC2(CC1)C(=O)Cc1cc(B3OC(C)(C)C(C)(C)O3)ccc12
|
CC1CCC2(CC1)C(=O)Cc1cc(B3OC(C)(C)C(C)(C)O3)ccc12
| null |
hydroxyl
|
b24383b0-c6e9-4a1e-bd7a-b3de274430a2
|
add
|
Modify the molecule COc1ccc(C=CC(=O)OC2CCC34CC35CCC36C(C)C(CCC=C(C)C)C3CCC6(C)C5CCC4C2(C)C)cc1OC by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(C=CC(=O)OC2CCC34CC35CCC36C(C)C(CCC=C(C)C)C3CCC6(C)C5CCC4C2(C)C)cc1OC
|
COc1ccc(C=CC(=O)OC2CCC34CC35CCC36C(C)C(CCC=C(C)C)(c7ccccc7)C3CCC6(C)C5CCC4C2(C)C)cc1OC
|
benzene
| null |
d33a95cc-e7fb-4995-9e54-21fdda269b3b
|
sub
|
Please substitute a halo in the molecule CC(C)n1ncc(Br)c1C(NN)c1cc(Cl)cc(Cl)c1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)n1ncc(Br)c1C(NN)c1cc(Cl)cc(Cl)c1
|
CC(C)n1ncc(O)c1C(NN)c1cc(Cl)cc(Cl)c1
|
hydroxyl
|
halo
|
5d5a4535-84ef-454b-9bab-64a18f92bade
|
add
|
Modify the molecule COCCN(CC(F)(F)F)S(=O)(=O)c1ccc(F)cc1F by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCCN(CC(F)(F)F)S(=O)(=O)c1ccc(F)cc1F
|
COCCN(CC(F)(F)F)S(=O)(=O)c1c(F)cc(F)cc1-c1ccccc1
|
benzene
| null |
28c58588-3230-4984-af52-0d2c5d1022c5
|
delete
|
Modify the molecule COc1c(F)ccc(C(=O)NO)c1F by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1c(F)ccc(C(=O)NO)c1F
|
COc1cccc(C(=O)NO)c1F
| null |
halo
|
bf397fa2-71a1-4591-8eea-0a0bb75f1212
|
delete
|
Please remove a amide from the molecule CC1NC(=O)C(Cc2ccccc2)NC(=O)c2cc([N+](=O)[O-])ccc2OCCCNC1=O.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1NC(=O)C(Cc2ccccc2)NC(=O)c2cc([N+](=O)[O-])ccc2OCCCNC1=O.
|
CN1CCCOc2ccc([N+](=O)[O-])cc2C(=O)NC(Cc2ccccc2)C1=O
| null |
amide
|
1375a6c5-c9cf-484e-a317-bfbbc8cb0504
|
delete
|
Modify the molecule COCOc1cc(C=C(CCC(OC)OC)S(=O)c2ccc(C)cc2)c(OCOC)cc1C=C(CCC(OC)OC)S(=O)c1ccc(C)cc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCOc1cc(C=C(CCC(OC)OC)S(=O)c2ccc(C)cc2)c(OCOC)cc1C=C(CCC(OC)OC)S(=O)c1ccc(C)cc1
|
COCOc1cc(C=C(CCC(OC)OC)S(=O)c2ccc(C)cc2)c(OCOC)cc1C=C(CCC(OC)OC)S(C)=O
| null |
benzene
|
5e6fc41b-77dc-4dd3-a9b4-6f77e4ced991
|
sub
|
Modify the molecule COC1OC(COC(=O)c2ccccc2)C(O)(C(=S)SC)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1 by substituting a hydroxyl with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC1OC(COC(=O)c2ccccc2)C(O)(C(=S)SC)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
|
COC1OC(COC(=O)c2ccccc2)C(Cl)(C(=S)SC)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
|
halo
|
hydroxyl
|
1556f727-c3a2-4866-83b9-899a49be21e1
|
delete
|
Please remove a amine from the molecule C[NH2+]C(c1ccc2c(c1)CCC(=O)N2C)C(C)N.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH2+]C(c1ccc2c(c1)CCC(=O)N2C)C(C)N.
|
CCC([NH2+]C)c1ccc2c(c1)CCC(=O)N2C
| null |
amine
|
b6e46524-ee10-467e-ba4d-a9f3c9196eb3
|
add
|
Modify the molecule Cc1ccc(OC(C)C(=O)Nc2ccc3c(c2)CC(=O)N3)c(Br)c1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(OC(C)C(=O)Nc2ccc3c(c2)CC(=O)N3)c(Br)c1
|
Cc1ccc(OC(C)C(=O)Nc2ccc3c(c2)CC(=O)N3)c(Br)c1O
|
hydroxyl
| null |
ab38f7ba-f072-4df1-ba15-eb8ca452413f
|
sub
|
Please substitute a hydroxyl in the molecule [NH3+]C(Cc1ccc(O)cc1)c1nc(C(=O)NCc2ccccc2)co1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
[NH3+]C(Cc1ccc(O)cc1)c1nc(C(=O)NCc2ccccc2)co1
|
[NH3+]C(Cc1ccc([N+](=O)[O-])cc1)c1nc(C(=O)NCc2ccccc2)co1
|
nitro
|
hydroxyl
|
5998d2b1-e60a-4173-aa34-680e14dfbaeb
|
sub
|
Please substitute a halo in the molecule CC(c1ccc(Cl)cc1)N(C)c1cc(F)ccc1N with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(c1ccc(Cl)cc1)N(C)c1cc(F)ccc1N
|
CC(c1ccc(C#N)cc1)N(C)c1cc(F)ccc1N
|
nitrile
|
halo
|
9a98b28b-15a0-43a5-acab-3fdcaa68f8bb
|
delete
|
Please remove a hydroxyl from the molecule O=c1[nH]c(=O)n(C2(C3OC(CO)C(O)C(O)C3O)OC(CO)C(O)C2O)cc1F.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=c1[nH]c(=O)n(C2(C3OC(CO)C(O)C(O)C3O)OC(CO)C(O)C2O)cc1F.
|
O=c1[nH]c(=O)n(C2(C3OC(CO)C(O)C(O)C3O)CC(O)C(CO)O2)cc1F
| null |
hydroxyl
|
e3f08153-8b31-42fb-aa16-d2b0ccfb26f9
|
add
|
Modify the molecule CNS(=O)(=O)c1ccc(C=NO)o1 by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CNS(=O)(=O)c1ccc(C=NO)o1
|
CNS(=O)(=O)c1ccc(C(=NO)C(=O)O)o1
|
carboxyl
| null |
fdcac435-65b6-4c27-bbe5-6d682679757c
|
add
|
Please add a amine to the molecule N#CC(C(=O)c1ccccc1)c1nc(-c2ccccc2Cl)cs1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#CC(C(=O)c1ccccc1)c1nc(-c2ccccc2Cl)cs1.
|
N#CC(C(=O)c1ccccc1N)c1nc(-c2ccccc2Cl)cs1
|
amine
| null |
48164593-2bb3-4649-ac41-7bd3c5c80b69
|
delete
|
Please remove a amine from the molecule CCNC(NCCc1cccnc1)=[NH+]CC1COc2ccccc2O1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCNC(NCCc1cccnc1)=[NH+]CC1COc2ccccc2O1.
|
CCNC(CCc1cccnc1)=[NH+]CC1COc2ccccc2O1
| null |
amine
|
21bee90d-59a4-4ab0-a509-1101a5633c57
|
add
|
Modify the molecule CN(C)c1ccc2c(c1)-c1cccc[n+]1CC2 by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN(C)c1ccc2c(c1)-c1cccc[n+]1CC2
|
CN(CC(=O)O)c1ccc2c(c1)-c1cccc[n+]1CC2
|
carboxyl
| null |
f571d9fa-4eea-4669-a3b3-9399f7dacd88
|
add
|
Please add a amine to the molecule CC(CCO)SCC([NH3+])c1ccc2c(c1)OCCCO2.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(CCO)SCC([NH3+])c1ccc2c(c1)OCCCO2.
|
CC(CCO)SCC([NH3+])c1ccc2c(c1)OCCC(N)O2
|
amine
| null |
c6ac774d-4d38-4a70-8077-009f7a7fa327
|
delete
|
Please remove a hydroxyl from the molecule Cn1cncc1CSCCCO.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cn1cncc1CSCCCO.
|
CCCSCc1cncn1C
| null |
hydroxyl
|
8b2edf28-1b5d-4bc0-b4e0-17f288182e85
|
sub
|
Please substitute a halo in the molecule CC(C)(C)COc1ccc(Br)cc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)COc1ccc(Br)cc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O
|
CC(C)(C)COc1ccc(NO)cc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O
|
nitro
|
halo
|
1ad48129-9114-4d41-9254-eb164cb27b4b
|
sub
|
Please substitute a halo in the molecule COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCCCCC3)c(Cl)c2)cc1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCCCCC3)c(Cl)c2)cc1
|
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCCCCC3)c(NO)c2)cc1
|
nitro
|
halo
|
c135df84-11ea-443f-8b09-432412e6a42e
|
add
|
Modify the molecule O=C(NC1CCOC1C1CC1)N1C2CCC1COC2 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NC1CCOC1C1CC1)N1C2CCC1COC2
|
O=C(NC1CCOC1C1(c2ccccc2)CC1)N1C2CCC1COC2
|
benzene
| null |
80e1355d-c505-4754-995d-d733e67787c3
|
sub
|
Please substitute a halo in the molecule CCCn1cncc1-c1nc(C)c(Br)c(Cl)n1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCn1cncc1-c1nc(C)c(Br)c(Cl)n1
|
CCCn1cncc1-c1nc(C)c(O)c(Cl)n1
|
hydroxyl
|
halo
|
50be3f7e-67ad-4831-8c5c-e0474cc6a24a
|
delete
|
Modify the molecule COc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1OC by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1OC
|
COc1ccc(S(=O)(=O)C(Cc2ccccc2)C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1OC
| null |
amine
|
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
|
732fd2ca-e03d-4c52-9e77-fa505736989b
|
add
|
Please add a hydroxyl to the molecule CCCCOC(=O)c1ccc(NC(C)=O)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCOC(=O)c1ccc(NC(C)=O)cc1.
|
CCCCOHC(=O)c1ccc(NC(C)=O)cc1
|
hydroxyl
| null |
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
|
bb3cdc33-9983-444b-8920-bc78d1adb902
|
delete
|
Please remove a halo from the molecule Cc1ccc2c(c1)C([NH+]1CCN(CCN3CCCC3=O)CC1)Cc1ccc(C(F)(F)F)cc1S2.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc2c(c1)C([NH+]1CCN(CCN3CCCC3=O)CC1)Cc1ccc(C(F)(F)F)cc1S2.
|
Cc1ccc2c(c1)C([NH+]1CCN(CCN3CCCC3=O)CC1)Cc1ccc(C(F)F)cc1S2.
| null |
halo
|
f8a3e919-bad0-4ec4-8dff-94b3c130e3ad
|
delete
|
Modify the molecule CCN(C)C=[NH+]c1cc(Br)c(OCc2ccc(F)cc2C)nc1C by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCN(C)C=[NH+]c1cc(Br)c(OCc2ccc(F)cc2C)nc1C
|
CCN(C)C=[NH+]c1cc(Br)c(OC(C)F)nc1C
| null |
benzene
|
116e6d72-2469-4c18-9388-69e07e7fd7fa
|
add
|
Please add a hydroxyl to the molecule CC(C)(C)C=CC1(OCC(=O)[O-])C(C2COC(C)(C)O2)OC2OC(C)(C)OC21.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)C=CC1(OCC(=O)[O-])C(C2COC(C)(C)O2)OC2OC(C)(C)OC21.
|
CC(C)(C)C=CC1(OCC(=O)[O-])C2OC(C)(C)OC2OC1C1OC(C)(C)OC1O
|
hydroxyl
| null |
c28ebeb8-eda5-43b0-b7d6-8715630bbf12
|
add
|
Modify the molecule CCOc1cc(OC)c(F)cc1F by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1cc(OC)c(F)cc1F
|
COc1cc(OCCO)c(F)cc1F
|
hydroxyl
| null |
328cce04-6351-4b44-9252-ddb0c1bba466
|
sub
|
Please substitute a halo in the molecule COC(=O)Cc1csc(NC(=O)c2cc(Cl)cc(Cl)c2)n1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)Cc1csc(NC(=O)c2cc(Cl)cc(Cl)c2)n1
|
COC(=O)Cc1csc(NC(=O)c2cc(Cl)cc(NO)c2)n1
|
nitro
|
halo
|
051b8389-c17b-46c0-bbc6-77ed9fbf095a
|
sub
|
Please substitute a hydroxyl in the molecule CC(NC(=O)C1CC2CCC1O2)C(O)Cc1ccccc1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(NC(=O)C1CC2CCC1O2)C(O)Cc1ccccc1
|
CC(NC(=O)C1CC2CCC1O2)C(C(=O)c1ccccc1)CC
|
aldehyde
|
hydroxyl
|
fa6df769-2f17-48a4-aa36-3c1e730a019b
|
delete
|
Please remove a amide from the molecule CCOC(=O)CCNC(=O)C(c1ccc(C)cc1C)N(CC)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)CCNC(=O)C(c1ccc(C)cc1C)N(CC)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C.
|
CCOC(=O)CCNC(=O)C(CC(C)C)(c1ccc(C)cc1C)C(C)NC(=O)OC(C)(C)C
| null |
amide
|
22c65b24-23b0-4311-b773-e47ae250568f
|
add
|
Modify the molecule NC(=O)CCC([NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)NC(Cc1cnc[nH]1)C(=O)[O-] by adding a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NC(=O)CCC([NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)NC(Cc1cnc[nH]1)C(=O)[O-]
|
NC(=O)CCC([NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)NC(C(=O)[O-])C(C(=O)O)c1cnc[nH]1
|
carboxyl
| null |
1c8ac71e-38ad-490c-bdbf-2514bfcec7d3
|
sub
|
Please substitute a hydroxyl in the molecule CC[NH2+]C(C)c1ccnc(N(CC)CCO)c1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC[NH2+]C(C)c1ccnc(N(CC)CCO)c1
|
CC[NH2+]C(C)c1ccnc(N(CC)CCS)c1
|
thiol
|
hydroxyl
|
bf96a4e3-0ad8-4ff0-a024-9fc943f48f3b
|
delete
|
Please remove a benzene ring from the molecule CC(CCC(=O)[O-])[NH2+]Cc1ccc(N(C)C)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(CCC(=O)[O-])[NH2+]Cc1ccc(N(C)C)cc1.
|
CC(CCC(=O)[O-])[NH2+]CN(C)C
| null |
benzene
|
5c6c7405-01f9-424a-a667-0b042f89904a
|
add
|
Modify the molecule COc1ccc(C(C)=C2SC(=O)N(c3cccc(C)c3C)C2=O)cc1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(C(C)=C2SC(=O)N(c3cccc(C)c3C)C2=O)cc1
|
COc1ccc(C(C)=C2SC(=O)N(c3ccc(-c4ccccc4)c(C)c3C)C2=O)cc1
|
benzene
| null |
786acb43-7318-4861-b46a-053935217411
|
sub
|
Modify the molecule Cc1nn(C)c(NC2CCCC2C[NH3+])c1C#N by substituting a nitrile with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nn(C)c(NC2CCCC2C[NH3+])c1C#N
|
CC(=O)c1c(C)nn(C)c1NC1CCCC1C[NH3+]
|
aldehyde
|
nitrile
|
c29d05ff-16bb-4b2a-93b5-2158b5dc920f
|
delete
|
Modify the molecule CC[NH2+]C(c1ccc(OC)cc1)C(C)SC1CCCCC1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC[NH2+]C(c1ccc(OC)cc1)C(C)SC1CCCCC1
|
CC[NH2+]C(OC)C(C)SC1CCCCC1
| null |
benzene
|
4fa07898-4605-4f24-8b27-9dde689b55e7
|
sub
|
Please substitute a hydroxyl in the molecule CCC(CO)(Nc1ccccc1Cl)c1cccc(F)c1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(CO)(Nc1ccccc1Cl)c1cccc(F)c1
|
CCC(CC#N)(Nc1ccccc1Cl)c1cccc(F)c1
|
nitrile
|
hydroxyl
|
776e01e4-0673-450b-a7ef-d7a134571f02
|
sub
|
Modify the molecule COc1cc(C[NH+]2CC(O)C2)ccc1OCC(O)C[NH+]1CCC(O)CC1 by substituting a hydroxyl with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(C[NH+]2CC(O)C2)ccc1OCC(O)C[NH+]1CCC(O)CC1
|
COc1cc(C[NH+]2CC(C(=O)[OH])C2)ccc1OCC(O)C[NH+]1CCC(O)CC1
|
carboxyl
|
hydroxyl
|
83c68a04-dfab-4b84-ba3c-8cb0ff34074d
|
add
|
Modify the molecule COc1cccc(C(=O)Nc2ccc(NC(=O)CCNC(=O)C3CC[NH+](CC(=O)Nc4ccccc4C(=O)N4CCCC(C)C4)CC3)cc2C)c1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cccc(C(=O)Nc2ccc(NC(=O)CCNC(=O)C3CC[NH+](CC(=O)Nc4ccccc4C(=O)N4CCCC(C)C4)CC3)cc2C)c1
|
COc1cc(O)cc(C(=O)Nc2ccc(NC(=O)CCNC(=O)C3CC[NH+](CC(=O)Nc4ccccc4C(=O)N4CCCC(C)C4)CC3)cc2C)c1
|
hydroxyl
| null |
f9bc605a-11f0-4eed-9c41-1b48ba3c370b
|
sub
|
Modify the molecule COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCC2(CCOC2)C1 by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCC2(CCOC2)C1
|
CC(=O)c1ccc(Nc2ncnc3cc(OC)c(OCCC[NH+]4CCC5(CCOC5)C4)cc23)cc1Cl
|
aldehyde
|
halo
|
d887bda8-3b5b-4cd1-a571-be31656894e7
|
add
|
Please add a benzene ring to the molecule CC1COc2c(Cl)cccc2C1[NH3+].
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1COc2c(Cl)cccc2C1[NH3+].
|
CC1COc2c(Cl)cccc2C1([NH3+])c1ccccc1
|
benzene
| null |
8889a7a0-2955-4133-b2be-51a55d7c0630
|
delete
|
Modify the molecule Cc1ccccc1C(=O)C1CN(C)CCC[NH+]1C by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccccc1C(=O)C1CN(C)CCC[NH+]1C
|
CC(=O)C1CN(C)CCC[NH+]1C
| null |
benzene
|
4755bfaa-aa38-4186-ab78-1fcd282937ad
|
delete
|
Please remove a benzene ring from the molecule COCC(=O)N(CCC(=O)[O-])c1cccc(C(=O)[O-])c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCC(=O)N(CCC(=O)[O-])c1cccc(C(=O)[O-])c1.
|
COCC(=O)N(CCC(=O)[O-])C(=O)[O-]
| null |
benzene
|
b825a5c2-2ff8-4637-9f06-088fbd7b504d
|
delete
|
Modify the molecule CCn1nccc1CN(C)c1nc(N)nc2c1nc(C)n2C by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCn1nccc1CN(C)c1nc(N)nc2c1nc(C)n2C
|
CCn1nccc1CN(C)c1ncnc2c1nc(C)n2C
| null |
amine
|
99ac2017-5743-4690-9668-b0693c7c27cb
|
add
|
Modify the molecule [NH3+]C1=C2[NH2+]C(O)N(Cc3ccccc3)C2N=C(OCCCCO)N1 by adding a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
[NH3+]C1=C2[NH2+]C(O)N(Cc3ccccc3)C2N=C(OCCCCO)N1
|
[NH3+]C1=C2[NH2+]C(O)(CC=O)N(Cc3ccccc3)C2N=C(OCCCCO)N1
|
aldehyde
| null |
d41eac33-8046-4000-b249-51e4832216c8
|
delete
|
Modify the molecule CCc1nc(CNC(NC(C)C(C)c2ccccc2)=[NH+]C)cs1 by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1nc(CNC(NC(C)C(C)c2ccccc2)=[NH+]C)cs1
|
CCc1nc(CNC(=[NH+]C)C(C)C(C)c2ccccc2)cs1
| null |
amine
|
e8379d48-9861-4ac6-8b26-97bdf20ee051
|
sub
|
Please substitute a halo in the molecule CC(C)(C)OC(=O)NC1=[NH+]C(C)(c2nc(Br)ccc2F)C2CCN=S2(=O)C1(C)C with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)OC(=O)NC1=[NH+]C(C)(c2nc(Br)ccc2F)C2CCN=S2(=O)C1(C)C
|
CC(C)(C)OC(=O)NC1=[NH+]C(C)(c2nc(NO)ccc2F)C2CCN=S2(=O)C1(C)C
|
nitro
|
halo
|
2da5a179-db8d-42ff-9879-0f2812a5e20a
|
sub
|
Please substitute a halo in the molecule O=C(Nc1ccc(I)cc1)c1ccc2c3c(cccc13)CC2 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Nc1ccc(I)cc1)c1ccc2c3c(cccc13)CC2
|
O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc2c3c(cccc13)CC2
|
nitro
|
halo
|
345b970c-30fa-4e72-9956-37ac907ae6df
|
add
|
Modify the molecule CC1CCCC1[NH2+]CCCO by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CCCC1[NH2+]CCCO
|
CC1(O)CCCC1[NH2+]CCCO
|
hydroxyl
| null |
98be3ab5-7ee4-44e2-bfb9-aec81ed351a0
|
add
|
Please add a carboxyl to the molecule CCCC1CC1NS(=O)(=O)Cc1ccccc1C#N.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCC1CC1NS(=O)(=O)Cc1ccccc1C#N.
|
CCCC1CC1(NS(=O)(=O)Cc1ccccc1C#N)C(=O)O
|
carboxyl
| null |
480ac5ee-8585-4049-b14a-5e3786544a99
|
delete
|
Modify the molecule FC(F)(F)C(CBr)c1ccc(Br)cc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
FC(F)(F)C(CBr)c1ccc(Br)cc1
|
FC(F)(F)C(Br)CBr
| null |
benzene
|
49370792-bc95-471d-b997-f083e6cec93a
|
delete
|
Please remove a hydroxyl from the molecule O=C(C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccc(F)cc1)c1ccco1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccc(F)cc1)c1ccco1.
|
O=C(C1=CC(=O)N(Cc2cccnc2)C1c1ccc(F)cc1)c1ccco1
| null |
hydroxyl
|
781ec607-4b43-4e7d-9c77-a027ca553846
|
add
|
Please add a benzene ring to the molecule CC1C(=O)CCC(C(=O)Nc2cccc(C3CCC(=O)N3)c2)C1(C)C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1C(=O)CCC(C(=O)Nc2cccc(C3CCC(=O)N3)c2)C1(C)C.
|
CC1C(=O)CCC(C(=O)Nc2cccc(C3CCC(=O)N3)c2)C1(C)Cc1ccccc1
|
benzene
| null |
167becc6-211f-44a4-b48f-c74e1b5a6fe2
|
sub
|
Modify the molecule CCC(C)C(NC(C)=O)C(=O)NC1CSSCC(C(=O)NC(C(N)=O)C(C)O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc2cnc[nH]2)NC(=O)C(C)(CC)NC(=O)CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C(C)C)NC1=O by substituting a hydroxyl with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(C)C(NC(C)=O)C(=O)NC1CSSCC(C(=O)NC(C(N)=O)C(C)O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc2cnc[nH]2)NC(=O)C(C)(CC)NC(=O)CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C(C)C)NC1=O
|
CCC(C)C(NC(C)=O)C(=O)NC1CSSCC(C(=O)NC(C(N)=O)C(C)C#N)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc2cnc[nH]2)NC(=O)C(C)(CC)NC(=O)CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C(C)C)NC1=O
|
nitrile
|
hydroxyl
|
acc31a73-b194-4878-9ffd-d42d402456b9
|
add
|
Modify the molecule Cc1ccc(C(=O)N2CCCC2)cc1NC(=O)C1CC[NH+](C(C)C(=O)Nc2ccc(Cl)c(C(=O)N3CCCC3)c2)CC1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C(=O)N2CCCC2)cc1NC(=O)C1CC[NH+](C(C)C(=O)Nc2ccc(Cl)c(C(=O)N3CCCC3)c2)CC1
|
Cc1ccc(C(=O)N2CCCC2)cc1NC(=O)C1(O)CC[NH+](C(C)C(=O)Nc2ccc(Cl)c(C(=O)N3CCCC3)c2)CC1
|
hydroxyl
| null |
7af988b5-78f7-4e9a-b22b-f6a3a593c77a
|
sub
|
Please substitute a halo in the molecule O=C(Cc1c(Cl)cccc1Cl)C1=COCCC1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Cc1c(Cl)cccc1Cl)C1=COCCC1
|
O=C(Cc1c(S)cccc1Cl)C1=COCCC1
|
thiol
|
halo
|
320ab8fd-1d42-465b-b523-854137afef93
|
add
|
Modify the molecule CCOc1ccc(N2C(=O)C(=Cc3ccc(COc4ccc(Cl)c(Cl)c4)o3)NC2=S)cc1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOc1ccc(N2C(=O)C(=Cc3ccc(COc4ccc(Cl)c(Cl)c4)o3)NC2=S)cc1
|
CC(Oc1ccc(N2C(=O)C(=Cc3ccc(COc4ccc(Cl)c(Cl)c4)o3)NC2=S)cc1)c1ccccc1
|
benzene
| null |
31d63893-4a00-4ece-8b20-c5874de85b3c
|
delete
|
Modify the molecule Cc1ccc(C(=O)N(C)c2cccnc2)c(NN)c1 by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C(=O)N(C)c2cccnc2)c(NN)c1
|
Cc1ccc(C(=O)N(C)c2cccnc2)c(N)c1
| null |
amine
|
5c5175dd-679e-40d4-b04b-fbc98149a9a2
|
add
|
Please add a hydroxyl to the molecule CC1CCCC[NH+]1CCCNC(=O)c1cn2c([nH+]1)CCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CCCC[NH+]1CCCNC(=O)c1cn2c([nH+]1)CCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2.
|
CC1CCCC[NH+]1CCCNC(=O)c1cn2c([nH+]1)CCC(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
|
hydroxyl
| null |
74115751-2b86-43a6-b9d4-4609a54d0eb2
|
sub
|
Please substitute a halo in the molecule COc1cccc(F)c1C[NH2+]C(C(=O)NO)C(C)O with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cccc(F)c1C[NH2+]C(C(=O)NO)C(C)O
|
CC(=O)c1cccc(OC)c1C[NH2+]C(C(=O)NO)C(C)O
|
aldehyde
|
halo
|
83a7c85b-1e7e-481a-b2c4-f612437ac76f
|
delete
|
Please remove a halo from the molecule CC(C)CCC[NH2+]Cc1ccc(Cl)cc1Br.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)CCC[NH2+]Cc1ccc(Cl)cc1Br.
|
CC(C)CCC[NH2+]Cc1ccccc1Br
| null |
halo
|
795c2439-a458-40a3-814c-418a006eef39
|
add
|
Please add a hydroxyl to the molecule NS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CCN(CC4CCC[NH2+]4)CC3)cc2)c1-c1nn[n-]n1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CCN(CC4CCC[NH2+]4)CC3)cc2)c1-c1nn[n-]n1.
|
NS(=O)(=O)c1c(C(F)(F)F)cc(O)c(-c2ccc(C3CCN(CC4CCC[NH2+]4)CC3)cc2)c1-c1nn[n-]n1
|
hydroxyl
| null |
42b73907-b69e-4b66-a82f-5e3fa0c2ca7e
|
add
|
Please add a hydroxyl to the molecule Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CC(C)OC3(CCOC3)C2)cc1C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CC(C)OC3(CCOC3)C2)cc1C.
|
Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CC(C)OC3(COC(O)C3)C2)cc1C
|
hydroxyl
| null |
1823f5e7-dd5e-4103-8e60-1b4e6fb78401
|
delete
|
Please remove a benzene ring from the molecule CCCc1nc(N(CC)c2ccccc2)sc1C[NH3+].
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCc1nc(N(CC)c2ccccc2)sc1C[NH3+].
|
CCCc1nc(NCC)sc1C[NH3+]
| null |
benzene
|
1bc98728-edd6-4096-b6a4-e497139d6545
|
delete
|
Modify the molecule Cc1cc(CN2CC[NH+](CC(=O)NCCCN(C)c3ccccc3)CC2)no1 by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(CN2CC[NH+](CC(=O)NCCCN(C)c3ccccc3)CC2)no1
|
Cc1cc(CN2CC[NH+](CCCN(C)c3ccccc3)CC2)no1
| null |
amide
|
e9311230-fa57-44a6-8ef9-34924362eb4a
|
add
|
Modify the molecule CC(=O)NC(Cc1ccccc1)C(=O)C(C)(C)C by adding a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)NC(Cc1ccccc1)C(=O)C(C)(C)C
|
CC(=O)NC(Cc1ccccc1N)C(=O)C(C)(C)C
|
amine
| null |
6783800c-fccb-42c8-96fe-9a1f5a55dfae
|
delete
|
Modify the molecule CCC[NH2+]C(c1cc(F)ccc1Br)C1CC1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC[NH2+]C(c1cc(F)ccc1Br)C1CC1
|
CCC[NH2+]C(F)(Br)C1CC1
| null |
benzene
|
d78ff5f0-bcce-44bb-b281-b2e09c8eb3c6
|
delete
|
Please remove a benzene ring from the molecule C#CCOc1ccccc1C[NH2+]C(C)c1ccsc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C#CCOc1ccccc1C[NH2+]C(C)c1ccsc1.
|
C#CCOC[NH2+]C(C)c1ccsc1
| null |
benzene
|
7a59bc42-9e69-4e2f-94c0-457bcb04e8aa
|
delete
|
Modify the molecule CC[NH+](CC)CCN(C(=O)CCSc1ccc(F)cc1)c1nc2c(Cl)cccc2s1 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC[NH+](CC)CCN(C(=O)CCSc1ccc(F)cc1)c1nc2c(Cl)cccc2s1
|
CC[NH+](CC)CCN(C(=O)CCSc1ccccc1)c1nc2c(Cl)cccc2s1
| null |
halo
|
c008a561-5e6e-497a-a5ec-501d532550c2
|
delete
|
Modify the molecule CC([NH3+])=C(C#N)C(=O)CSc1[nH+]cc(-c2ccccc2)n1-c1ccccc1Cl by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC([NH3+])=C(C#N)C(=O)CSc1[nH+]cc(-c2ccccc2)n1-c1ccccc1Cl
|
CC([NH3+])=C(C#N)C(=O)CSc1[nH+]cc(-c2ccccc2)n1Cl
| null |
benzene
|
3faad370-277e-40f8-a739-f6925da77fe4
|
add
|
Modify the molecule CCC(C)NC(=O)CCNc1nnnn1C by adding a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(C)NC(=O)CCNc1nnnn1C
|
CC(CC=O)C(C)NC(=O)CCNc1nnnn1C
|
aldehyde
| null |
2e670fb6-8aa3-4487-b3e7-ba2bfda032d2
|
sub
|
Please substitute a halo in the molecule Cc1cccc(C(=O)Nc2cc(F)ccc2F)c1NC(=O)CNC(=O)C1CC[NH+](C(C)C(=O)Nc2cc(C(=O)NC3CCCC3)ccc2Cl)CC1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cccc(C(=O)Nc2cc(F)ccc2F)c1NC(=O)CNC(=O)C1CC[NH+](C(C)C(=O)Nc2cc(C(=O)NC3CCCC3)ccc2Cl)CC1
|
Cc1cccc(C(=O)Nc2cc(C(=O)O)ccc2F)c1NC(=O)CNC(=O)C1CC[NH+](C(C)C(=O)Nc2cc(C(=O)NC3CCCC3)ccc2Cl)CC1
|
carboxyl
|
halo
|
34c632f7-d91c-463a-a9bc-fe0180c2e963
|
add
|
Modify the molecule CC1CCN(S(=O)(=O)NC2CCCCCC2O)CC1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CCN(S(=O)(=O)NC2CCCCCC2O)CC1
|
CC1(c2ccccc2)CCN(S(=O)(=O)NC2CCCCCC2O)CC1
|
benzene
| null |
6de5eb30-d7de-47b1-845d-ef708b5a157c
|
add
|
Modify the molecule CC(C)OCC(O)c1ccc(C(=O)[O-])cc1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)OCC(O)c1ccc(C(=O)[O-])cc1
|
CC(Cc1ccccc1)OCC(O)c1ccc(C(=O)[O-])cc1
|
benzene
| null |
1109af01-e439-4a1f-ad2d-dc2f43fce1b8
|
delete
|
Please remove a hydroxyl from the molecule CC(C)c1ccc(NC(=S)NCCCCO)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)c1ccc(NC(=S)NCCCCO)cc1.
|
CCCCNC(=S)Nc1ccc(C(C)C)cc1
| null |
hydroxyl
|
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
|
dd34ad6a-75e3-4746-abd5-47fe877bdd17
|
delete
|
Modify the molecule O=c1cc(C2CC(Nc3ncnc4nc[nH]c34)C2)[nH]c(N2CCCC2)n1 by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=c1cc(C2CC(Nc3ncnc4nc[nH]c34)C2)[nH]c(N2CCCC2)n1
|
O=c1cc(C2CC(c3ncnc4nc[nH]c34)C2)[nH]c(N2CCCC2)n1
| null |
amine
|
3682a521-b0a8-4904-b125-8487970793cc
|
sub
|
Modify the molecule CCC[NH2+]C(c1ccc(CCOC)cc1)c1ccc(Br)o1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC[NH2+]C(c1ccc(CCOC)cc1)c1ccc(Br)o1
|
CCC[NH2+]C(c1ccc(CCOC)cc1)c1ccc(C(=O)[OH])o1
|
carboxyl
|
halo
|
8c21a494-6f1f-481f-9c33-c7eeb7e507d4
|
add
|
Modify the molecule CCC[NH+]1CCC(CNc2ncnc(N)c2Cl)C1 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC[NH+]1CCC(CNc2ncnc(N)c2Cl)C1
|
CCC[NH+]1CCC(CNc2nc(-c3ccccc3)nc(N)c2Cl)C1
|
benzene
| null |
eb8588ee-a2dd-4b01-9227-ef5fa49e4fb2
|
add
|
Modify the molecule COCCCN(CC(=O)N(CCOC)Cc1cccn1C)S(=O)(=O)c1cccc2cccnc12 by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCCCN(CC(=O)N(CCOC)Cc1cccn1C)S(=O)(=O)c1cccc2cccnc12
|
COCCCN(CC(=O)N(CCOC)C(c1ccccc1)c1cccn1C)S(=O)(=O)c1cccc2cccnc12
|
benzene
| null |
5c6ed796-3e31-4202-b3a1-7ad8c84c582e
|
delete
|
Please remove a amine from the molecule Fc1ccc(NCc2cc(Br)c(Br)o2)c(I)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Fc1ccc(NCc2cc(Br)c(Br)o2)c(I)c1.
|
Fc1ccc(Cc2cc(Br)c(Br)o2)c(I)c1
| null |
amine
|
bfe27c3c-f037-4e5f-a8ff-614dbbc3afd3
|
delete
|
Modify the molecule COc1ccc(CC(=O)NC2C[NH2+]Cc3ccccc32)cc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(CC(=O)NC2C[NH2+]Cc3ccccc32)cc1
|
COCC(=O)NC1C[NH2+]Cc2ccccc21
| null |
benzene
|
e92f7750-2067-4a42-a50f-98c4c2716407
|
add
|
Please add a nitrile to the molecule C[NH+]1CCN(C(=O)N2CCC3C=NOC32)CC1C#Cc1cccc(Cl)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+]1CCN(C(=O)N2CCC3C=NOC32)CC1C#Cc1cccc(Cl)c1.
|
C[NH+]1CCN(C(=O)N2CCC3C=NOC32)CC1(C#N)C#Cc1cccc(Cl)c1
|
nitrile
| null |
82fe171f-9412-4c5d-91a7-3a2111af2151
|
add
|
Modify the molecule Cc1cccc(C([NH3+])c2c(C)cc(F)cc2C)c1Br by adding a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cccc(C([NH3+])c2c(C)cc(F)cc2C)c1Br
|
Cc1cc(-c2ccccc2)cc(C([NH3+])c2c(C)cc(F)cc2C)c1Br
|
benzene
| null |
6a1965f3-28e3-43e1-8869-525125201b2c
|
add
|
Please add a benzene ring to the molecule COc1ccc2c(c1)CCn1c-2cc(OCc2cnc(Oc3ccc(F)cc3)c(F)c2)nc1=O.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc2c(c1)CCn1c-2cc(OCc2cnc(Oc3ccc(F)cc3)c(F)c2)nc1=O.
|
COc1ccc2c(c1-c1ccccc1)CCn1c-2cc(OCc2cnc(Oc3ccc(F)cc3)c(F)c2)nc1=O
|
benzene
| null |
447141f8-c08f-4522-8724-adb228b15211
|
add
|
Modify the molecule CC1CC[NH+](C(CN=C(N)NCCc2ccccn2)c2cccs2)CC1 by adding a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CC[NH+](C(CN=C(N)NCCc2ccccn2)c2cccs2)CC1
|
CC1CC[NH+](C(CN=C(N)NCCc2cc(O)ccn2)c2cccs2)CC1
|
hydroxyl
| null |
c0f74d3d-d9ec-4a22-b005-82de64a0fa6e
|
add
|
Please add a benzene ring to the molecule CC1=CC(=C(c2cccs2)c2ccc(C(=C3C=C(c4ccccc4)C(=O)C(c4ccccc4)=C3)c3cccs3)s2)C=C(C)C1=O.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1=CC(=C(c2cccs2)c2ccc(C(=C3C=C(c4ccccc4)C(=O)C(c4ccccc4)=C3)c3cccs3)s2)C=C(C)C1=O.
|
CC1=CC(=C(c2cccs2)c2ccc(C(=C3C=C(c4ccccc4)C(=O)C(c4cccc(-c5ccccc5)c4)=C3)c3cccs3)s2)C=C(C)C1=O
|
benzene
| null |
131b4a27-22d5-4aa7-9549-23f9c9c88bb6
|
sub
|
Please substitute a hydroxyl in the molecule COC(C)CC1(CO)CCC1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(C)CC1(CO)CCC1
|
COC(C)CC1(CC#N)CCC1
|
nitrile
|
hydroxyl
|
5047654e-4f6e-425a-8ab2-0f6039b3a386
|
add
|
Please add a benzene ring to the molecule C=CNC(=O)CCCCCC.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CNC(=O)CCCCCC.
|
CCCCCCC(=O)NC=Cc1ccccc1
|
benzene
| null |
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
|
f55bd57b-110a-44f7-9ed6-98215c3e11a0
|
add
|
Please add a hydroxyl to the molecule Cc1cccc(C)c1C(C)NC(=O)N1CCC2(C1)Oc1ccccc1O2.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cccc(C)c1C(C)NC(=O)N1CCC2(C1)Oc1ccccc1O2.
|
Cc1cccc(C)c1C(C)NC(=O)N1CCC2(C1)Oc1cccc(O)c1O2
|
hydroxyl
| null |
1bf9a381-d650-4804-ba58-1f19e2cf1f20
|
delete
|
Please remove a nitrile from the molecule CN(CCC#N)C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN(CCC#N)C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCC1.
|
CCN(C)C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCC1
| null |
nitrile
|
a1d2d792-2135-46f6-9db1-9b2a3a9ba479
|
sub
|
Modify the molecule N#Cc1ccccc1-c1noc(SCc2nnc(-c3ccncc3)o2)n1 by substituting a nitrile with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#Cc1ccccc1-c1noc(SCc2nnc(-c3ccncc3)o2)n1
|
CC(=O)c1ccccc1-c1noc(SCc2nnc(-c3ccncc3)o2)n1
|
aldehyde
|
nitrile
|
66dfce64-ed77-4385-9b7f-160762ac089f
|
delete
|
Modify the molecule CCCCn1nc2n(Cc3ccc(CC)cc3)c(=O)c3sccc3n2c1=O by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCn1nc2n(Cc3ccc(CC)cc3)c(=O)c3sccc3n2c1=O
|
CCCCn1nc2n(CCC)c(=O)c3sccc3n2c1=O
| null |
benzene
|
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