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 |
|---|---|---|---|---|---|---|
23edb16a-8e17-4b59-9ff0-2d1a31461254
|
delete
|
Please remove a hydroxyl from the molecule NC(=O)C[NH+]1CCC(O)(C[NH3+])CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NC(=O)C[NH+]1CCC(O)(C[NH3+])CC1.
|
NC(=O)C[NH+]1CCC(C[NH3+])CC1
| null |
hydroxyl
|
620f889d-6c90-44f9-81cf-819699eb5e71
|
delete
|
Modify the molecule O=C([O-])C1c2ccccc2CCN1C(=O)C1CC(=O)N(CC(F)(F)F)C1 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C([O-])C1c2ccccc2CCN1C(=O)C1CC(=O)N(CC(F)(F)F)C1
|
O=C([O-])C1c2ccccc2CCN1C(=O)C1CC(=O)N(CC(F)F)C1
| null |
halo
|
bde6bde0-ff87-4b3d-b872-d0e18e889185
|
delete
|
Please remove a halo from the molecule CC(c1ccc(Cl)cc1)[NH+](C)CC(=O)C(C)(C)C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(c1ccc(Cl)cc1)[NH+](C)CC(=O)C(C)(C)C.
|
CC(c1ccccc1)[NH+](C)CC(=O)C(C)(C)C
| null |
halo
|
1be8719b-9543-4d9c-9f69-376fc0ebbbe6
|
delete
|
Please remove a amide from the molecule CCC(C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1.
|
CCC(Cc1ccccc1Cl)(C(=O)NC1CCCCC1)N(c1ccccc1F)S(=O)(=O)c1ccccc1
| null |
amide
|
72773a05-efdc-475e-be0a-fd795a3beda4
|
delete
|
Please remove a benzene ring from the molecule COc1cc(C)c(C2([NH3+])CCCC(C)CC2)cc1C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(C)c(C2([NH3+])CCCC(C)CC2)cc1C.
|
COCCC1([NH3+])CCCC(C)CC1
| null |
benzene
|
1b7fb44b-af56-4404-8114-39fba010ad98
|
delete
|
Please remove a benzene ring from the molecule COCCC(=O)N1CC(S(=O)(=O)c2ccc(F)cc2)C1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCCC(=O)N1CC(S(=O)(=O)c2ccc(F)cc2)C1.
|
COCCC(=O)N1CC(S(=O)(=O)F)C1
| null |
benzene
|
e28ed0de-0213-4786-be76-51a33b8e9be6
|
delete
|
Please remove a benzene ring from the molecule CC(C)c1ccc(NC(=O)N(Cc2nc(C(=O)N3CCC(C(N)=O)CC3)cs2)C(C)C)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)c1ccc(NC(=O)N(Cc2nc(C(=O)N3CCC(C(N)=O)CC3)cs2)C(C)C)cc1.
|
CC(C)NC(=O)N(Cc1nc(C(=O)N2CCC(C(N)=O)CC2)cs1)C(C)C
| null |
benzene
|
7ec7224f-f9a1-423e-9737-78e6af699c4c
|
delete
|
Please remove a halo from the molecule CC(Sc1nncn1-c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(Sc1nncn1-c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
|
CC(Sc1nncn1-c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
| null |
halo
|
d70a9c92-8ac2-446a-a8c0-8b24f87ebfda
|
delete
|
Modify the molecule CC(C)C(F)C(=O)N1C(=O)OC(C)(C)C1C(C)C by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)C(F)C(=O)N1C(=O)OC(C)(C)C1C(C)C
|
CC(C)CC(=O)N1C(=O)OC(C)(C)C1C(C)C
| null |
halo
|
76a409cc-801f-478c-b5cd-f565200d789b
|
delete
|
Please remove a benzene ring from the molecule CCS(=O)(=O)CCOc1ccc(S(=O)(=O)N2CCC(c3nc(C)cs3)CC2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCS(=O)(=O)CCOc1ccc(S(=O)(=O)N2CCC(c3nc(C)cs3)CC2)cc1.
|
CCS(=O)(=O)CCOS(=O)(=O)N1CCC(c2nc(C)cs2)CC1
| null |
benzene
|
82de600e-d3ef-42cb-a5c0-d21da404f3a1
|
delete
|
Please remove a benzene ring from the molecule CCc1ccccc1N(CCCC(=O)NCCOc1ccc(C(C)(C)C)cc1)S(C)(=O)=O.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1ccccc1N(CCCC(=O)NCCOc1ccc(C(C)(C)C)cc1)S(C)(=O)=O.
|
CCN(CCCC(=O)NCCOc1ccc(C(C)(C)C)cc1)S(C)(=O)=O
| null |
benzene
|
0a6d116a-a89d-441f-8d73-9869f0faca8e
|
delete
|
Please remove a amine from the molecule CCCCOC(=O)C(CC)NP(=O)(COCCn1cnc2c(NC3CC3)nc(N)nc21)Oc1ccccc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCOC(=O)C(CC)NP(=O)(COCCn1cnc2c(NC3CC3)nc(N)nc21)Oc1ccccc1.
|
CCCCOC(=O)C(CC)NP(=O)(COCCn1cnc2c(NC3CC3)ncnc21)Oc1ccccc1
| null |
amine
|
58af125e-8c21-4784-89b3-32bcc59c18ce
|
delete
|
Please remove a halo from the molecule Nc1ccc(N2CCC(Cn3ccc4ccccc43)CC2)c(Cl)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Nc1ccc(N2CCC(Cn3ccc4ccccc43)CC2)c(Cl)c1.
|
Nc1ccc(N2CCC(Cn3ccc4ccccc43)CC2)cc1
| null |
halo
|
322b736f-5a60-482b-8528-0f7f5bbd5b13
|
delete
|
Please remove a hydroxyl from the molecule CCC(O)COCC[NH+](C)CCOCC1COCC[NH+]1C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(O)COCC[NH+](C)CCOCC1COCC[NH+]1C.
|
CCCCOCC[NH+](C)CCOCC1COCC[NH+]1C
| null |
hydroxyl
|
e83b1658-852b-4448-9100-2ea34480ac79
|
delete
|
Modify the molecule COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1OC by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1OC
|
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4)CC3)CC2)cc1OC
| null |
halo
|
4b7ffc39-665d-4201-ad2b-ef4d434b2a00
|
delete
|
Please remove a hydroxyl from the molecule CC1=CC(C(O)C(C)C)C(=O)O1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1=CC(C(O)C(C)C)C(=O)O1.
|
CC1=CC(CC(C)C)C(=O)O1
| null |
hydroxyl
|
09f58a71-7fb9-4e03-9061-3cb42313ad33
|
delete
|
Modify the molecule Cc1ccc(NCc2ccc(C(=O)[O-])cc2Br)c(C)c1 by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(NCc2ccc(C(=O)[O-])cc2Br)c(C)c1
|
Cc1ccc(Cc2ccc(C(=O)[O-])cc2Br)c(C)c1
| null |
amine
|
19657ee0-d687-45e4-b9a9-16a316ff0a92
|
delete
|
Modify the molecule C[NH+](C)CCNc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C7CCC7)c6)cc45)cc23)c1 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+](C)CCNc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C7CCC7)c6)cc45)cc23)c1
|
C[NH+](C)CCNc1cccc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C7CCC7)c6)cc45)cc23)c1
| null |
halo
|
351423a3-94bf-49f1-86bd-cb4c5c5f2d27
|
delete
|
Modify the molecule Cc1nc(N2CCCCO2)ncc1Br by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nc(N2CCCCO2)ncc1Br
|
Cc1ccnc(N2CCCCO2)n1
| null |
halo
|
63cf0cb6-4057-4509-afd6-1d11f65ecbc4
|
delete
|
Modify the molecule C=CCC(C)NC(N)=[NH+]CC by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CCC(C)NC(N)=[NH+]CC
|
C=CCC(C)C(N)=[NH+]CC
| null |
amine
|
5a797d34-70c5-4f3c-a828-da4a312b6e4e
|
delete
|
Please remove a benzene ring from the molecule O=C(Cc1ccccc1F)NCc1[nH+]cc2ccccn12.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Cc1ccccc1F)NCc1[nH+]cc2ccccn12.
|
O=C(CF)NCc1[nH+]cc2ccccn12
| null |
benzene
|
f6acb7d7-f4ca-4d2c-96aa-15fcaa480b11
|
delete
|
Please remove a benzene ring from the molecule c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)Oc4nc6ccc7ccccc7c6nc4O5)c3)n2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)Oc4nc6ccc7ccccc7c6nc4O5)c3)n2)cc1.
|
c1ccc(-c2ncnc(-c3cccc(-c4ccc5c(c4)Oc4nc6ccc7ccccc7c6nc4O5)c3)n2)cc1
| null |
benzene
|
655543dc-ad61-4d2e-8bca-3184b5ed7421
|
delete
|
Please remove a amine from the molecule O=CN1CCN(c2nc(NCCC3=CCCCC3)cc(-c3ccccc3)n2)CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=CN1CCN(c2nc(NCCC3=CCCCC3)cc(-c3ccccc3)n2)CC1.
|
O=CN1CCN(c2nc(CCC3=CCCCC3)cc(-c3ccccc3)n2)CC1
| null |
amine
|
65e8bb38-5c49-4f1e-9ae0-1e6c15e47ca5
|
delete
|
Modify the molecule CC1CC([NH2+]C2CCc3c(O)cccc32)CCO1 by removing a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CC([NH2+]C2CCc3c(O)cccc32)CCO1
|
CC1CC([NH2+]C2CCc3ccccc32)CCO1
| null |
hydroxyl
|
e596153d-5684-4540-8293-316ba0275eac
|
delete
|
Modify the molecule CNC(=O)OCCNc1ccc2[nH+]cc(-c3ccc(CC#N)cc3)n2n1 by removing a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CNC(=O)OCCNc1ccc2[nH+]cc(-c3ccc(CC#N)cc3)n2n1
|
CNC(=O)OCCNc1ccc2[nH+]cc(-c3ccc(C)cc3)n2n1
| null |
nitrile
|
6b0a988e-1751-4e0a-9e03-934644524f22
|
delete
|
Please remove a halo from the molecule CC(OC(=O)c1cc(F)cc(F)c1)C1CCC2C3CCC4[NH+](C)CCCC4(C)C3CCC12C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(OC(=O)c1cc(F)cc(F)c1)C1CCC2C3CCC4[NH+](C)CCCC4(C)C3CCC12C.
|
CC(OC(=O)c1cccc(F)c1)C1CCC2C3CCC4[NH+](C)CCCC4(C)C3CCC12C
| null |
halo
|
6615648c-cccf-47e9-87e5-29e6aec8ae0d
|
delete
|
Please remove a amine from the molecule Nc1cc(N)nc(SCC(=O)[O-])n1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Nc1cc(N)nc(SCC(=O)[O-])n1.
|
Nc1ccnc(SCC(=O)[O-])n1
| null |
amine
|
58765a5f-7d5a-4ff4-a103-fe891eb4beb2
|
delete
|
Modify the molecule COC(C)(CCOOC1(OOCCC(C)(OC)OO)CCCCC1)OO by removing a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(C)(CCOOC1(OOCCC(C)(OC)OO)CCCCC1)OO
|
COC(C)(CCOOC1(OOCCC(C)(OC)OO)CCCCC1)OO
| null |
hydroxyl
|
f519bba3-e15b-4ff2-955a-24a4cbd0fc1b
|
delete
|
Modify the molecule CC(C)(C)n1sc(-c2ccccc2)c(Cl)c1=O by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)n1sc(-c2ccccc2)c(Cl)c1=O
|
CC(C)(C)n1scc(Cl)c1=O
| null |
benzene
|
087d6d1a-d21b-46f6-a342-d01b49394df5
|
delete
|
Please remove a benzene ring from the molecule O=C(Nc1cccc(OCc2cscn2)c1)c1ccnc(Nc2ccncc2)n1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Nc1cccc(OCc2cscn2)c1)c1ccnc(Nc2ccncc2)n1.
|
O=C(NOCc1cscn1)c1ccnc(Nc2ccncc2)n1
| null |
benzene
|
1d525704-f14b-4f0b-b0e7-2be01a5bf9df
|
delete
|
Modify the molecule CCOC(=O)C1=C(OC(C)C#Cc2ccccc2)CCCC1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)C1=C(OC(C)C#Cc2ccccc2)CCCC1
|
C#CC(C)OC1=C(C(=O)OCC)CCCC1
| null |
benzene
|
d6aa69e7-ed14-4224-b041-9418d1f53563
|
delete
|
Modify the molecule CCCCc1nnc(SCc2ccccc2F)n1N=Cc1cccc(OCc2ccc(Cl)cc2)c1 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCc1nnc(SCc2ccccc2F)n1N=Cc1cccc(OCc2ccc(Cl)cc2)c1
|
CCCCc1nnc(SCc2ccccc2F)n1N=Cc1cccc(OCc2ccccc2)c1
| null |
halo
|
9748d0fb-a6cc-455c-bb22-3e1bdf1580f8
|
delete
|
Modify the molecule CCCCn1ccc(-c2cc(OCC[NH+]3CCOCC3)ccc2OC(C)C)c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c1=O by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCn1ccc(-c2cc(OCC[NH+]3CCOCC3)ccc2OC(C)C)c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c1=O
|
CCCCn1ccc(-c2cc(OCC[NH+]3CCOCC3)ccc2OC(C)C)c(NC(=O)NC(C)(C)C(C)C)c1=O
| null |
benzene
|
73ff3eea-b49a-4462-b779-928a876763da
|
delete
|
Modify the molecule CCN(CC)C(=O)C(C)[NH2+]C1CC(OC)C1(C)C by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCN(CC)C(=O)C(C)[NH2+]C1CC(OC)C1(C)C
|
COC1CC([NH2+]C(C)C(C)C)C1(C)C
| null |
amide
|
1410f238-8547-4e7f-802b-97b7c1832717
|
delete
|
Modify the molecule CC1CC(C)C[NH+](CC(C)NC(=O)N2CCC3(O)CCCCC3C2)C1 by removing a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CC(C)C[NH+](CC(C)NC(=O)N2CCC3(O)CCCCC3C2)C1
|
CC1CC(C)C[NH+](CC(C)NC(=O)N2CCC3CCCCC3C2)C1
| null |
hydroxyl
|
44af122a-0f33-474f-9788-366e7e160080
|
delete
|
Please remove a benzene ring from the molecule COCCC[NH+](C)C(C(=O)OC)c1ccccc1Cl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCCC[NH+](C)C(C(=O)OC)c1ccccc1Cl.
|
COCCC[NH+](C)C(Cl)C(=O)OC
| null |
benzene
|
e5aa787f-3471-459c-90f1-624b6bbdc600
|
delete
|
Please remove a amide from the molecule O=C(CCC1CC[NH2+]C1)Nc1nc(C[NH+]2CCOCC2)cs1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(CCC1CC[NH2+]C1)Nc1nc(C[NH+]2CCOCC2)cs1.
|
c1sc(CC2CC[NH2+]C2)nc1C[NH+]1CCOCC1
| null |
amide
|
aa5f2cbd-8ae0-48c4-bb19-cd49d316843a
|
delete
|
Please remove a benzene ring from the molecule COc1cccc(OCc2[nH+]c(Br)cn2C)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cccc(OCc2[nH+]c(Br)cn2C)c1.
|
COOCc1[nH+]c(Br)cn1C
| null |
benzene
|
7f01e2e8-9be7-4870-93e4-eeaa7e01a862
|
delete
|
Modify the molecule CCc1cccc(CN(Cc2ccc(OC)cc2)c2ccc3c(c2)C(C)(C)c2ccccc2-3)c1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1cccc(CN(Cc2ccc(OC)cc2)c2ccc3c(c2)C(C)(C)c2ccccc2-3)c1
|
CCc1cccc(CN(COC)c2ccc3c(c2)C(C)(C)c2ccccc2-3)c1
| null |
benzene
|
d0388636-3b7e-412d-92c6-c35293b67fc7
|
delete
|
Modify the molecule CCCCCCCCC=CCCCCCCCC(=O)NCCCCCC(=O)N1CC(OC(=O)CCC(=O)[O-])CC1C(OCc1ccc(OC)cc1)(c1ccccc1)c1ccc(OC)cc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCCCCC=CCCCCCCCC(=O)NCCCCCC(=O)N1CC(OC(=O)CCC(=O)[O-])CC1C(OCc1ccc(OC)cc1)(c1ccccc1)c1ccc(OC)cc1
|
CCCCCCCCC=CCCCCCCCC(=O)NCCCCCC(=O)N1CC(OC(=O)CCC(=O)[O-])CC1C(OCc1ccc(OC)cc1)c1ccc(OC)cc1
| null |
benzene
|
9ad5e471-021f-4f94-aa77-e216b681d2c7
|
delete
|
Modify the molecule Brc1cccc(-c2nc3nc4ccccc4nc3n2-c2ccccc2)c1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Brc1cccc(-c2nc3nc4ccccc4nc3n2-c2ccccc2)c1
|
Brc1nc2nc3ccccc3nc2n1-c1ccccc1
| null |
benzene
|
57a495a9-d203-41b7-a16c-7d8c763390d3
|
delete
|
Please remove a amide from the molecule COC(=O)C(C)C1CCC2C3CCC4N(C)C(=O)CCC4(C)C3CCC12C.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)C(C)C1CCC2C3CCC4N(C)C(=O)CCC4(C)C3CCC12C.
|
COC(=O)C(C)C1CCC2C3CCC4(C)CC4(C)C3CCC12C
| null |
amide
|
089e91d7-13e9-4693-a571-d45ac8fcd6f9
|
delete
|
Modify the molecule CC1CCCC[NH+]1Cc1ccc(NC(=O)CCc2ccc3c(c2)OCCO3)cc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CCCC[NH+]1Cc1ccc(NC(=O)CCc2ccc3c(c2)OCCO3)cc1
|
CC1CCCC[NH+]1CNC(=O)CCc1ccc2c(c1)OCCO2
| null |
benzene
|
9d72f11b-517d-45ce-8368-cc3b691342d7
|
delete
|
Please remove a halo from the molecule COCC1CC[NH+](CCCS(=O)(=O)Cl)C1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCC1CC[NH+](CCCS(=O)(=O)Cl)C1.
|
COCC1CC[NH+](CCC[SH](=O)=O)C1
| null |
halo
|
990281e5-993a-402d-b719-fdaf06ae3839
|
delete
|
Modify the molecule CC(C)CCCCCCNC(=O)COc1ccccc1C#N by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)CCCCCCNC(=O)COc1ccccc1C#N
|
CC(C)CCCCCCNC(=O)COC#N
| null |
benzene
|
502ce2b6-e3dd-4b28-bc25-959b5dddad28
|
delete
|
Please remove a benzene ring from the molecule CCCOc1ccccc1C=CC(=O)NC1CCCN(C(=O)NCC2CCCO2)C1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCOc1ccccc1C=CC(=O)NC1CCCN(C(=O)NCC2CCCO2)C1.
|
CCCOC=CC(=O)NC1CCCN(C(=O)NCC2CCCO2)C1
| null |
benzene
|
b3420c80-09b0-4b40-a222-cbd010aad240
|
delete
|
Modify the molecule O=C([O-])C1CCC(C(=O)NC2(c3cccc(Cl)c3)CC2)[NH+]1C1CC1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C([O-])C1CCC(C(=O)NC2(c3cccc(Cl)c3)CC2)[NH+]1C1CC1
|
O=C([O-])C1CCC(C(=O)NC2(Cl)CC2)[NH+]1C1CC1
| null |
benzene
|
10254510-e917-4961-9fcc-6e982f787704
|
delete
|
Please remove a benzene ring from the molecule COc1ccc(CC[Si](C)(C)C)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(CC[Si](C)(C)C)cc1.
|
COCC[Si](C)(C)C
| null |
benzene
|
93963492-f6ce-4a2f-bcd3-8590cccee659
|
delete
|
Modify the molecule CC(C)(C)CCCNC(=O)N1CCOCC1CC(O)c1ccco1 by removing a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)CCCNC(=O)N1CCOCC1CC(O)c1ccco1
|
CC(C)(C)CCCNC(=O)N1CCOCC1CCc1ccco1
| null |
hydroxyl
|
fa3c411e-c13c-46fd-b3ba-700113f86f9c
|
delete
|
Modify the molecule CCNC(NCCC(C)C)=[NH+]CCCc1nc(C)no1 by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCNC(NCCC(C)C)=[NH+]CCCc1nc(C)no1
|
CCNC(CCCc1nc(C)no1)NCCC(C)C
| null |
amine
|
4e22e5c3-afae-46a9-a09c-9f82afc85a05
|
delete
|
Please remove a halo from the molecule CC(C)(C)CC1[NH2+]C(C(=O)NCCC2CCCCC2)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)CC1[NH2+]C(C(=O)NCCC2CCCCC2)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12.
|
CC(C)(C)CC1[NH2+]C(C(=O)NCCC2CCCCC2)C(c2cccccc2)C12C(=O)Nc1ccccc12
| null |
halo
|
0fe0ed1d-5329-41a0-995f-eb7d226889db
|
delete
|
Please remove a benzene ring from the molecule CCNC(NCC(O)c1ccc(OC(F)F)cc1)=[NH+]Cc1ccc(-n2cncn2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCNC(NCC(O)c1ccc(OC(F)F)cc1)=[NH+]Cc1ccc(-n2cncn2)cc1.
|
CCNC(NCC(O)OC(F)F)=[NH+]Cc1ccc(-n2cncn2)cc1
| null |
benzene
|
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
|
1dada884-4f04-43c0-9975-42ac565d29a9
|
delete
|
Modify the molecule COc1cc2c(Nc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)ccnc2cc1OCC1([NH3+])CC1 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc2c(Nc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)ccnc2cc1OCC1([NH3+])CC1
|
COc1cc2c(Nc3ccc(NC(=O)Nc4cc(C)on4)cc3)ccnc2cc1OCC1([NH3+])CC1
| null |
halo
|
b40ffaaf-19e6-46ee-b00c-355af22673c4
|
delete
|
Modify the molecule CCCCN(CCCC)C(=O)C1C(C(=O)[O-])C1(C)C by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCN(CCCC)C(=O)C1C(C(=O)[O-])C1(C)C
|
CCCCC1(C(=O)[O-])C(CCC)C1(C)C
| null |
amide
|
d5308e89-50a5-4bc1-978a-8b1bf15f3162
|
delete
|
Please remove a halo from the molecule COC(=O)Nc1cc(Cl)c2ccn(Cc3cnc[nH]3)c2c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)Nc1cc(Cl)c2ccn(Cc3cnc[nH]3)c2c1.
|
COC(=O)Nc1ccc2ccn(Cc3cnc[nH]3)c2c1
| null |
halo
|
f0f4a500-4f24-4520-a9ff-f585adac89a1
|
delete
|
Please remove a halo from the molecule C=C(OC(=O)C(F)(F)F)c1c(OC(=O)C(F)(F)F)cccc1OC(=O)C(F)(F)F.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=C(OC(=O)C(F)(F)F)c1c(OC(=O)C(F)(F)F)cccc1OC(=O)C(F)(F)F.
|
C=C(OC(=O)C(F)(F)F)c1c(OC(=O)C(F)F)cccc1OC(=O)C(F)(F)F
| null |
halo
|
501965ac-73c4-41a2-b6a3-18871c3d6313
|
delete
|
Please remove a halo from the molecule O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CC[NH+](Cc2c(O)ccc3ccccc23)CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CC[NH+](Cc2c(O)ccc3ccccc23)CC1.
|
O=[N+]([O-])c1cc(C(F)F)ccc1N1CC[NH+](Cc2c(O)ccc3ccccc23)CC1
| null |
halo
|
ff668576-169f-4e65-9830-8a7c187b589d
|
delete
|
Modify the molecule COCCn1ncc(Br)c1C(=O)c1ccc(F)c(OC)c1 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCCn1ncc(Br)c1C(=O)c1ccc(F)c(OC)c1
|
COCCn1ncc(Br)c1C(=O)c1cccc(OC)c1
| null |
halo
|
9e322b64-c739-430e-a4f6-0b9d7ccc59fe
|
delete
|
Modify the molecule CCOC(=O)c1ccc(N2CC[NH+](CC(C=Cc3ccc(F)cc3)N3C(=O)c4ccccc4C3=O)CC2)nc1 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)c1ccc(N2CC[NH+](CC(C=Cc3ccc(F)cc3)N3C(=O)c4ccccc4C3=O)CC2)nc1
|
CCOC(=O)c1ccc(N2CC[NH+](CC(C=Cc3ccccc3)N3C(=O)c4ccccc4C3=O)CC2)nc1
| null |
halo
|
cd70e18a-b0d0-47c4-b0f1-99b86099d9c8
|
delete
|
Modify the molecule CC(C)[NH2+]CC1CC[NH+](Cc2ccc(Cl)s2)CC1 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)[NH2+]CC1CC[NH+](Cc2ccc(Cl)s2)CC1
|
CC(C)[NH2+]CC1CC[NH+](Cc2cccs2)CC1
| null |
halo
|
11a0762b-8a8a-47ce-86c6-9d15ba735ce3
|
delete
|
Modify the molecule CC[NH+]1CCN(c2ccc(NC(=O)c3cccnc3)c(C)c2)CC1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC[NH+]1CCN(c2ccc(NC(=O)c3cccnc3)c(C)c2)CC1
|
CC[NH+]1CCN(CNC(=O)c2cccnc2)CC1
| null |
benzene
|
9f96ed16-809e-461f-a7d8-068a7d071e5c
|
delete
|
Please remove a hydroxyl from the molecule Cc1ccc(C(=O)N2CCC(O)C(C)(C)C2)o1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C(=O)N2CCC(O)C(C)(C)C2)o1.
|
Cc1ccc(C(=O)N2CCCC(C)(C)C2)o1
| null |
hydroxyl
|
2523ee74-bb3d-4068-99a4-52fc27bb6bdc
|
delete
|
Modify the molecule CCC1CCC[NH+](CC2(C=O)CCOCC2)CC1 by removing a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC1CCC[NH+](CC2(C=O)CCOCC2)CC1
|
CCC1CCC[NH+](CC2CCOC2)CC1
| null |
aldehyde
|
946b89b2-2612-4adc-92b8-e58e4f5803e4
|
delete
|
Modify the molecule CC(C)NC(=O)C(=O)NCC(O)(c1ccsc1)c1cccs1 by removing a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)NC(=O)C(=O)NCC(O)(c1ccsc1)c1cccs1
|
CC(C)NC(=O)C(=O)NCC(c1ccsc1)c1cccs1
| null |
hydroxyl
|
86d1c2af-b396-402c-96a5-688b5d942d77
|
delete
|
Please remove a halo from the molecule CCCCCNC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)c3ccccc3F)C(C)C2)n1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCNC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)c3ccccc3F)C(C)C2)n1.
|
CCCCCNC(=O)CSc1nccc(N2CCN(C(=O)c3ccccc3F)C(C)C2)n1
| null |
halo
|
8478e25d-4fb6-4949-ace0-5eff37f63e84
|
delete
|
Modify the molecule Cc1c(S(=O)(=O)N2CCCC(c3ccc(C(=O)[O-])cc3)C2)cnn1C by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1c(S(=O)(=O)N2CCCC(c3ccc(C(=O)[O-])cc3)C2)cnn1C
|
Cc1c(S(=O)(=O)N2CCCC(C(=O)[O-])C2)cnn1C
| null |
benzene
|
a6be06ab-0e15-4795-aa08-df2d9f5cc318
|
delete
|
Please remove a hydroxyl from the molecule O=C(CC1(O)CCCCC1)NCC(c1cccs1)[NH+]1CCOCC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(CC1(O)CCCCC1)NCC(c1cccs1)[NH+]1CCOCC1.
|
O=C(CC1CCCCC1)NCC(c1cccs1)[NH+]1CCOCC1
| null |
hydroxyl
|
d8b710c4-269d-4afc-9fa7-7ed045f7c01a
|
delete
|
Modify the molecule CS(=O)(=O)c1cccc(C(=O)c2cncc(F)c2)c1 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CS(=O)(=O)c1cccc(C(=O)c2cncc(F)c2)c1
|
CS(=O)(=O)c1cccc(C(=O)c2cnccc2)c1
| null |
halo
|
1a523bfa-0ab8-4b20-94d1-552f699adafc
|
delete
|
Please remove a amide from the molecule C=CC(=O)N1CCC(Oc2cnc3ncc(-c4n[nH]c(C)n4)c-3[nH]2)CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CC(=O)N1CCC(Oc2cnc3ncc(-c4n[nH]c(C)n4)c-3[nH]2)CC1.
|
Cc1nc(-c2cnc3ncc(OC4CCC(C)C4)[nH]c2-3)n[nH]1
| null |
amide
|
9af87e51-c2af-4cc7-b529-b02e75804502
|
delete
|
Modify the molecule CC1C[NH+](Cc2ccccc2NCC(=O)NCCC2=CCCCC2)CC(C)O1 by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1C[NH+](Cc2ccccc2NCC(=O)NCCC2=CCCCC2)CC(C)O1
|
CC1C[NH+](Cc2ccccc2CC(=O)NCCC2=CCCCC2)CC(C)O1
| null |
amine
|
7a1836e1-c60f-4ae4-bfeb-fec844830245
|
delete
|
Modify the molecule CCCCn1c([O-])c(C#N)c(C)c(N=Nc2cccc(Cl)c2)c1=O by removing a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCn1c([O-])c(C#N)c(C)c(N=Nc2cccc(Cl)c2)c1=O
|
CCCCn1c([O-])cc(C)c(N=Nc2cccc(Cl)c2)c1=O
| null |
nitrile
|
dc8363b6-f170-4fed-b75b-60d698cf07db
|
delete
|
Please remove a amine from the molecule COc1cc(C=NNC(N)=S)ccc1OC(=O)c1cccc(Br)c1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(C=NNC(N)=S)ccc1OC(=O)c1cccc(Br)c1.
|
COc1cc(C=NC(N)=S)ccc1OC(=O)c1cccc(Br)c1
| null |
amine
|
2e8938dc-fed2-4494-8227-d78527701f6f
|
delete
|
Modify the molecule Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1CCC(C)(C)C by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1CCC(C)(C)C
|
Cc1c(CCC(C)(C)C)on-1-c1c(C)n(C)n(C2CCCCC2)c1=O
| null |
amide
|
69e3adf2-343c-44c7-9c8c-be50d75cdb24
|
delete
|
Please remove a amine from the molecule O=C1NCC=C(NNc2cccnc2)c2c1[nH]c1ccc(F)cc21.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C1NCC=C(NNc2cccnc2)c2c1[nH]c1ccc(F)cc21.
|
O=C1NCC=C(Nc2cccnc2)c2c1[nH]c1ccc(F)cc21
| null |
amine
|
7d580ef7-9828-4300-9e56-452dd55230cf
|
delete
|
Modify the molecule COC(=O)CCC([NH2+]C(C)(C)C)C(=O)c1ccc(C)cc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)CCC([NH2+]C(C)(C)C)C(=O)c1ccc(C)cc1
|
COC(=O)CCC([NH2+]C(C)(C)C)C(C)=O
| null |
benzene
|
7ee03f3d-a3e7-4ced-af02-57e13a8ec20b
|
delete
|
Please remove a amine from the molecule COc1cc(NS(=O)(=O)c2ccc(=O)[nH]c2)ccc1F.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(NS(=O)(=O)c2ccc(=O)[nH]c2)ccc1F.
|
COc1cc(S(=O)(=O)c2ccc(=O)[nH]c2)ccc1F
| null |
amine
|
d8342922-2f25-49ec-bbba-d01cdc75be19
|
delete
|
Modify the molecule O=C1C(c2ccc(F)cc2)=C(c2ccc(F)cc2)C(c2ccc(F)cc2)=C1c1ccc(F)cc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C1C(c2ccc(F)cc2)=C(c2ccc(F)cc2)C(c2ccc(F)cc2)=C1c1ccc(F)cc1
|
O=C1C(F)=C(c2ccc(F)cc2)C(c2ccc(F)cc2)=C1c1ccc(F)cc1
| null |
benzene
|
5c6371db-69dd-4ab8-ab45-3dd28c639353
|
delete
|
Please remove a halo from the molecule O=C(Cn1cnc2ccsc2c1=O)Nc1ccc(OC(F)(F)F)cc1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Cn1cnc2ccsc2c1=O)Nc1ccc(OC(F)(F)F)cc1.
|
O=C(Cn1cnc2ccsc2c1=O)Nc1ccc(OC(F)F)cc1
| null |
halo
|
eba8ee3a-d610-42cc-bf6a-5742990cc0d8
|
delete
|
Please remove a amide from the molecule Cc1noc(C)c1CC(=O)NCC1CCN(c2ncc(F)cn2)CC1.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1noc(C)c1CC(=O)NCC1CCN(c2ncc(F)cn2)CC1.
|
Cc1noc(C)c1CC1CCN(c2ncc(F)cn2)CC1
| null |
amide
|
28556dec-6925-43da-8237-3f4bb8d2ba50
|
delete
|
Modify the molecule OCCC1C=CCC(COCc2ccccc2)C1O by removing a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
OCCC1C=CCC(COCc2ccccc2)C1O
|
OCCC1C=CCC(COCc2ccccc2)C1
| null |
hydroxyl
|
a9af393c-8157-43a3-a275-1281c729cc5c
|
sub
|
Modify the molecule Cc1nc(=O)c(C(C)Nc2cc(Br)ccc2F)c(C)[nH]1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nc(=O)c(C(C)Nc2cc(Br)ccc2F)c(C)[nH]1
|
Cc1nc(=O)c(C(C)Nc2cc(NO2)ccc2F)c(C)[nH]1
|
nitro
|
halo
|
f1993a7b-62de-4955-8412-ce33285f38ba
|
sub
|
Please substitute a halo in the molecule C=CCn1c(-c2sc(NC(=O)C3(c4ccc(F)cc4)CC3)nc2C)n[nH]c1=S with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CCn1c(-c2sc(NC(=O)C3(c4ccc(F)cc4)CC3)nc2C)n[nH]c1=S
|
C=CCn1c(-c2sc(NC(=O)C3(c4ccc(O)cc4)CC3)nc2C)n[nH]c1=S
|
hydroxyl
|
halo
|
bd284085-a319-48d3-89fa-f7324523ed75
|
sub
|
Please substitute a thiol in the molecule CC[NH2+]C1CCC(C)CC1S with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC[NH2+]C1CCC(C)CC1S
|
CC[NH2+]C1CCC(C)CC1NO
|
nitro
|
thiol
|
2876c2e9-bd69-4eef-8fd1-2759d3350c02
|
sub
|
Please substitute a halo in the molecule Cc1cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccccc1C(=O)[O-] with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccccc1C(=O)[O-]
|
Cc1cc(C=C2C(=O)NC(=O)N(c3cccc(C(=O)[OH])c3)C2=O)c(C)n1-c1ccccc1C(=O)[O-]
|
carboxyl
|
halo
|
1f674301-3fb9-4f52-be6e-41c5e58efc1f
|
sub
|
Please substitute a halo in the molecule CC(=N)C(C#N)C(=O)COC(=O)c1ccc(Cl)cc1F with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=N)C(C#N)C(=O)COC(=O)c1ccc(Cl)cc1F
|
CC(=N)C(C#N)C(=O)COC(=O)c1ccc(S)cc1F
|
thiol
|
halo
|
9bc10273-0a33-4c50-9055-7bb8d5a50b2e
|
sub
|
Modify the molecule CC(C)CN(c1nc(NN)ncc1Br)C1CCCC1 by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)CN(c1nc(NN)ncc1Br)C1CCCC1
|
CC(C)CN(c1nc(NN)ncc1S)C1CCCC1
|
thiol
|
halo
|
4b6abd87-a19f-4318-ac22-d0be6757be90
|
sub
|
Please substitute a halo in the molecule O=C(NC12CC3CC(CC(C3)C1)C2)c1nc(-c2ccc(C(F)(F)F)cc2F)n2ccccc12 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NC12CC3CC(CC(C3)C1)C2)c1nc(-c2ccc(C(F)(F)F)cc2F)n2ccccc12
|
O=C(NC12CC3CC(CC(C3)C1)C2)c1nc(-c2ccc(C(F)(F)C(=O)O)cc2F)n2ccccc12
|
carboxyl
|
halo
|
402b5969-1940-4a8c-9150-0c801b10c956
|
sub
|
Please substitute a halo in the molecule O=C(Cn1c(=O)c2cccn2c2ccc(F)cc21)NCCc1ccccc1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Cn1c(=O)c2cccn2c2ccc(F)cc21)NCCc1ccccc1
|
O=C(Cn1c(=O)c2cccn2c2ccc(S)cc21)NCCc1ccccc1
|
thiol
|
halo
|
c110888f-cae1-491f-af67-158d5ec8a6ba
|
sub
|
Please substitute a halo in the molecule FC(F)c1cccc2cc(Cl)ccc12 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
FC(F)c1cccc2cc(Cl)ccc12
|
OC(F)c1cccc2cc(Cl)ccc12
|
hydroxyl
|
halo
|
e22a5f07-1b87-4dda-9f88-2e2ba7cbe525
|
sub
|
Please substitute a halo in the molecule CCNc1nc(-c2csc(C(C)(C)C)n2)nc(C)c1Br with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCNc1nc(-c2csc(C(C)(C)C)n2)nc(C)c1Br
|
CCNc1nc(-c2csc(C(C)(C)C)n2)nc(C)c1[N+](=O)[O-]
|
nitro
|
halo
|
d3c1620c-44d3-4225-b4d5-6c54f9c68df9
|
sub
|
Modify the molecule CCC#Cc1ccc(C2=NOC(CC(C)(C(O)O)S(C)(=O)=O)C2)cc1 by substituting a hydroxyl with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC#Cc1ccc(C2=NOC(CC(C)(C(O)O)S(C)(=O)=O)C2)cc1
|
CCC#Cc1ccc(C2=NOC(CC(C)(C(O)C#N)S(C)(=O)=O)C2)cc1
|
nitrile
|
hydroxyl
|
dc1977a7-845d-4ae0-9326-6f575a2e9bb4
|
sub
|
Please substitute a halo in the molecule O=C([O-])NCS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C([O-])NCS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1
|
O=C([O-])NCS(=O)(=O)c1ccc(C=O)c([N+](=O)[O-])c1
|
aldehyde
|
halo
|
348fcb7b-ead0-4ea8-8e2e-915f0464a74f
|
sub
|
Please substitute a halo in the molecule COc1cc(OC)c(C=C2SC(=[NH+]c3cccc(C(=O)[O-])c3C)N(C)C2=O)cc1Br with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(OC)c(C=C2SC(=[NH+]c3cccc(C(=O)[O-])c3C)N(C)C2=O)cc1Br
|
COc1cc(OC)c(C=C2SC(=[NH+]c3cccc(C(=O)[O-])c3C)N(C)C2=O)cc1C=O
|
aldehyde
|
halo
|
b29c1214-27ee-4036-b984-b7e018e4b79c
|
sub
|
Please substitute a halo in the molecule CC1=C(OCCn2c([O-])cn(C)c2=O)C=CC(C[NH+](CC2CCC(C(=O)[O-])CC2)C(C)c2ccc(Cl)c(Cl)c2)C1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1=C(OCCn2c([O-])cn(C)c2=O)C=CC(C[NH+](CC2CCC(C(=O)[O-])CC2)C(C)c2ccc(Cl)c(Cl)c2)C1
|
CC1=C(OCCn2c([O-])cn(C)c2=O)C=CC(C[NH+](CC2CCC(C(=O)[O-])CC2)C(C)c2ccc(O)c(Cl)c2)C1
|
hydroxyl
|
halo
|
31f48881-96a0-4e6b-9399-66b8c505c5ab
|
sub
|
Modify the molecule O=S(=O)(NCC(F)(F)CO)c1cc(Cl)c(Br)s1 by substituting a hydroxyl with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=S(=O)(NCC(F)(F)CO)c1cc(Cl)c(Br)s1
|
O=S(=O)(NCC(F)(F)CS)c1cc(Cl)c(Br)s1
|
thiol
|
hydroxyl
|
bf6ce6e4-1ce5-47ba-aeb8-db6277f9b542
|
sub
|
Modify the molecule O=C(NCC1C[NH2+]CC1O)c1cn(Cc2ccccc2)nn1 by substituting a hydroxyl with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NCC1C[NH2+]CC1O)c1cn(Cc2ccccc2)nn1
|
O=C(NCC1C[NH2+]CC1)c1cn(Cc2ccc([N+](=O)[O-])cc2)nn1
|
nitro
|
hydroxyl
|
c680f356-e150-449e-a5c3-65dce886e4fb
|
sub
|
Modify the molecule CC(C)(C)Nc1nc(Cl)nc(NC(=O)Nc2ccc(Cl)cc2)n1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)Nc1nc(Cl)nc(NC(=O)Nc2ccc(Cl)cc2)n1
|
CC(C)(C)Nc1nc(NC(=O)Nc2ccc(Cl)cc2)nc(C(=O)[OH])n1
|
carboxyl
|
halo
|
26921118-9d94-4b4b-be65-a35d69c0fc5e
|
sub
|
Please substitute a hydroxyl in the molecule O=C1CCOc2c(NC(=O)N3CCC(O)(C4CCC4)CC3)cccc21 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C1CCOc2c(NC(=O)N3CCC(O)(C4CCC4)CC3)cccc21
|
O=C1CCOc2c(NC(=O)N3CCC(C4CCC4)CC3)cc([N+](=O)[O-])cc21
|
nitro
|
hydroxyl
|
871431d3-2a6e-49dc-a277-d1aac7f7da78
|
sub
|
Modify the molecule CC(CCc1ccccc1)(Cn1ccnc1)Sc1ccc(Cl)cc1Cl by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(CCc1ccccc1)(Cn1ccnc1)Sc1ccc(Cl)cc1Cl
|
CC(CCc1ccccc1)(Cn1ccnc1)Sc1ccc(C#N)cc1Cl
|
nitrile
|
halo
|
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