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 |
|---|---|---|---|---|---|---|
9e2bf123-7034-44eb-af33-e4311bd0c456
|
sub
|
Please substitute a halo in the molecule CCCNC(=O)c1ccc(NC(=O)C(C)NC(=O)C2CC[NH+](C(C)C(=O)Nc3ccc(Cl)c(C(=O)NC4CCCCC4)c3)CC2)c(C)c1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCNC(=O)c1ccc(NC(=O)C(C)NC(=O)C2CC[NH+](C(C)C(=O)Nc3ccc(Cl)c(C(=O)NC4CCCCC4)c3)CC2)c(C)c1
|
CCCNC(=O)c1ccc(NC(=O)C(C)NC(=O)C2CC[NH+](C(C)C(=O)Nc3ccc(NO)c(C(=O)NC4CCCCC4)c3)CC2)c(C)c1
|
nitro
|
halo
|
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
|
5f0cdad4-ee67-4d58-833f-6a325b08f857
|
sub
|
Please substitute a halo in the molecule COCCn1c(SCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)nc2cc(Cl)ccc2c1=O with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCCn1c(SCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)nc2cc(Cl)ccc2c1=O
|
COCCn1c(SCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)nc2cc(C#N)ccc2c1=O
|
nitrile
|
halo
|
cd04d7a0-2032-4d0c-ac60-6ed18c3238a9
|
sub
|
Modify the molecule CCCC[NH+](CP1OCC(Cl)(Cl)C(C)O1)CP1OCC(Cl)(Cl)C(C)O1 by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCC[NH+](CP1OCC(Cl)(Cl)C(C)O1)CP1OCC(Cl)(Cl)C(C)O1
|
CCCC[NH+](CP1OCC(S)(Cl)C(C)O1)CP1OCC(Cl)(Cl)C(C)O1
|
thiol
|
halo
|
5496acf1-fcd8-44fa-a5c8-97a2f858a40c
|
sub
|
Please substitute a halo in the molecule C[NH+](C)CCCNc1nncc(NCCc2cccc(Cl)c2)n1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+](C)CCCNc1nncc(NCCc2cccc(Cl)c2)n1
|
C[NH+](C)CCCNc1nncc(NCCc2cccc(C#N)c2)n1
|
nitrile
|
halo
|
eab02f68-b0a6-402a-9e7e-dbee612e2ec7
|
sub
|
Please substitute a halo in the molecule Cc1c(NC(=O)C[NH+]2CCC(C(=O)NCC(=O)Nc3cccc(Cl)c3)CC2)cccc1C(=O)N1CCC(C)CC1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1c(NC(=O)C[NH+]2CCC(C(=O)NCC(=O)Nc3cccc(Cl)c3)CC2)cccc1C(=O)N1CCC(C)CC1
|
Cc1c(NC(=O)C[NH+]2CCC(C(=O)NCC(=O)Nc3cccc(S)c3)CC2)cccc1C(=O)N1CCC(C)CC1
|
thiol
|
halo
|
ef5e4ba5-eb13-41e3-92cd-69b1b4f713ac
|
sub
|
Modify the molecule Cc1cc(F)ccc1Nc1ccc(C(=O)c2cc(OCC[NH+]3CCOCC3)ccc2C)c(N)c1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(F)ccc1Nc1ccc(C(=O)c2cc(OCC[NH+]3CCOCC3)ccc2C)c(N)c1
|
Cc1cc(NO2)ccc1Nc1ccc(C(=O)c2cc(OCC[NH+]3CCOCC3)ccc2C)c(N)c1
|
nitro
|
halo
|
2702f80e-122d-4b0b-8a98-e98ead3f147a
|
sub
|
Please substitute a halo in the molecule C=CC(Cl)=C(CCCCN(CCC)S(=O)(=O)Cc1ccccc1)C(Cl)=CC with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CC(Cl)=C(CCCCN(CCC)S(=O)(=O)Cc1ccccc1)C(Cl)=CC
|
C=CC(O)=C(CCCCN(CCC)S(=O)(=O)Cc1ccccc1)C(Cl)=CC
|
hydroxyl
|
halo
|
001401b7-ef4d-4b89-84a8-33b6a2177cc9
|
sub
|
Please substitute a halo in the molecule O=C([O-])c1cnc2nc(-c3cc(Cl)ccc3I)[nH]c2c1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C([O-])c1cnc2nc(-c3cc(Cl)ccc3I)[nH]c2c1
|
O=C([O-])c1cnc2nc(-c3cc(O)ccc3I)[nH]c2c1
|
hydroxyl
|
halo
|
20dd681f-9a87-4f8c-b47e-7f39f2953080
|
sub
|
Please substitute a nitrile in the molecule N#CC1CN(c2c(F)cc(C=CC(=O)[O-])cc2F)CCO1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#CC1CN(c2c(F)cc(C=CC(=O)[O-])cc2F)CCO1
|
O=C([O-])C=Cc1cc(F)c(N2CCOC(S)C2)c(F)c1
|
thiol
|
nitrile
|
c8c30d79-b35a-486c-95b7-433c4cc3efdd
|
sub
|
Modify the molecule CCC(NC(=O)c1ccc(C(=O)NC(CCc2c[nH]c3ccccc23)C(=O)[O-])c(Cl)c1)c1cccc(O)c1 by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(NC(=O)c1ccc(C(=O)NC(CCc2c[nH]c3ccccc23)C(=O)[O-])c(Cl)c1)c1cccc(O)c1
|
CCC(NC(=O)c1ccc(C(=O)NC(CCc2c[nH]c3ccccc23)C(=O)[O-])c(S)c1)c1cccc(O)c1
|
thiol
|
halo
|
0a960e1a-9673-4678-a923-850e9189ef73
|
sub
|
Please substitute a halo in the molecule CCN(CC)S(=O)(=O)c1ccc(SCc2cccc(OCC(F)(F)F)c2)nc1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCN(CC)S(=O)(=O)c1ccc(SCc2cccc(OCC(F)(F)F)c2)nc1
|
CCN(CC)S(=O)(=O)c1ccc(SCc2cccc(OCC(F)(F)S)c2)nc1
|
thiol
|
halo
|
895ff8bb-7a16-43ae-b72e-1bde8246b3e6
|
sub
|
Please substitute a halo in the molecule O=C1C2C=CC(CC2)C1Cl with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C1C2C=CC(CC2)C1Cl
|
O=C1C2C=CC(CC2)C1S
|
thiol
|
halo
|
fc50ae4f-13d2-4a1d-a58c-1f22528b597d
|
sub
|
Please substitute a hydroxyl in the molecule CCc1nsc(NC(C)(CO)c2ccccc2)n1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1nsc(NC(C)(CO)c2ccccc2)n1
|
CCc1nsc(NC(C)(CC(=O)O)c2ccccc2)n1
|
carboxyl
|
hydroxyl
|
4b0f8a48-23ef-4b17-9260-e1259d730064
|
sub
|
Please substitute a hydroxyl in the molecule CC1(C)CCC(O)(CNC(=O)C2CCCCS2)CC1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1(C)CCC(O)(CNC(=O)C2CCCCS2)CC1
|
CC(=O)C1(CNC(=O)C2CCCCS2)CCC(C)(C)CC1
|
aldehyde
|
hydroxyl
|
35bed030-4118-434d-a06f-d5b55f7c5db3
|
sub
|
Please substitute a halo in the molecule Cc1ccc(OCc2cn(Cc3ccccc3)nn2)c(C(=O)C=Cc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(OCc2cn(Cc3ccccc3)nn2)c(C(=O)C=Cc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c1
|
Cc1ccc(OCc2cn(Cc3ccccc3)nn2)c(C(=O)C=Cc2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)c1
|
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
|
f2d565ac-59db-4330-ad2b-cf8565fea9ac
|
sub
|
Please substitute a halo in the molecule CC1(C)c2cc(OCCCCC(=O)[O-])ccc2C(=O)c2c1[nH]c1cc(Br)ccc21 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1(C)c2cc(OCCCCC(=O)[O-])ccc2C(=O)c2c1[nH]c1cc(Br)ccc21
|
CC1(C)c2cc(OCCCCC(=O)[O-])ccc2C(=O)c2c1[nH]c1cc(C=O)ccc21
|
aldehyde
|
halo
|
868b855d-59c3-435a-8d86-6c90973ee3cc
|
sub
|
Modify the molecule O=c1nc(CSc2nnnn2CCO)[nH]c2ccsc12 by substituting a hydroxyl with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=c1nc(CSc2nnnn2CCO)[nH]c2ccsc12
|
N#CCCn1nnnc1SCc1nc(=O)c2sccc2[nH]1
|
nitrile
|
hydroxyl
|
5f8234f5-8d55-4f8d-93a0-7761dfac696c
|
sub
|
Modify the molecule CC(C)C(NC(=O)C(NC(=O)C1CCC[NH2+]1)C(C)O)C(=O)NC(CCC(N)=O)C(=O)[O-] by substituting a hydroxyl with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)C(NC(=O)C(NC(=O)C1CCC[NH2+]1)C(C)O)C(=O)NC(CCC(N)=O)C(=O)[O-]
|
CC(C)C(NC(=O)C(NC(=O)C1CCC[NH2+]1)C(C)Cl)C(=O)NC(CCC(N)=O)C(=O)[O-]
|
halo
|
hydroxyl
|
97eaadf1-daad-41c7-8557-b5c8959e298d
|
sub
|
Please substitute a halo in the molecule Cn1ncnc1CC(C[NH3+])Cc1ccc(Cl)cc1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cn1ncnc1CC(C[NH3+])Cc1ccc(Cl)cc1
|
Cn1ncnc1CC(C[NH3+])Cc1ccc(S)cc1
|
thiol
|
halo
|
59d170ac-3815-4778-8823-6759eae07a31
|
sub
|
Modify the molecule CC(C)CCc1[nH]nc(N)c1-c1cccc(Cl)c1F by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)CCc1[nH]nc(N)c1-c1cccc(Cl)c1F
|
CC(C)CCc1[nH]nc(N)c1-c1cccc(O)c1F
|
hydroxyl
|
halo
|
ba33e0f1-0261-4237-b603-9667a436379c
|
sub
|
Please substitute a hydroxyl in the molecule COc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2cc(Br)c(O)c(OC)c2)c2ccc(F)cc2)cc1OC with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2cc(Br)c(O)c(OC)c2)c2ccc(F)cc2)cc1OC
|
CC(=O)c1c(Br)cc(C=NNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC
|
aldehyde
|
hydroxyl
|
21f5e2e5-9375-428b-bd61-ce8d517ca370
|
sub
|
Please substitute a halo in the molecule Nc1c[nH+]cc(Br)c1NCCCCCO with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Nc1c[nH+]cc(Br)c1NCCCCCO
|
Nc1c[nH+]cc(C(=O)[OH])c1NCCCCCO
|
carboxyl
|
halo
|
18c1bbba-38e6-40ec-9059-ae1d684ec704
|
sub
|
Modify the molecule Cc1nc(C(=O)N2CCCCC2Cc2[nH]c(-c3cccc(C#N)c3)c[nH+]2)c(-c2ccc(F)cc2)s1 by substituting a nitrile with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nc(C(=O)N2CCCCC2Cc2[nH]c(-c3cccc(C#N)c3)c[nH+]2)c(-c2ccc(F)cc2)s1
|
Cc1nc(C(=O)N2CCCCC2Cc2[nH]c(-c3cccc(C(=O)O)c3)c[nH+]2)c(-c2ccc(F)cc2)s1
|
carboxyl
|
nitrile
|
3fe97817-e8ac-430c-8a9a-9ddfd90f94a8
|
sub
|
Please substitute a halo in the molecule CC1=C(C)CC(Br)(CO)CC1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1=C(C)CC(Br)(CO)CC1
|
CC1=C(C)CC(C#N)(CO)CC1
|
nitrile
|
halo
|
b9c69ee1-b21f-4d63-82bd-a68ae0be993d
|
sub
|
Please substitute a hydroxyl in the molecule O=C(Cn1cnc2ccsc2c1=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Cn1cnc2ccsc2c1=O)N1CCC(O)(c2ccc(Cl)cc2)CC1
|
O=C(Cn1cnc2ccsc2c1=O)N1CCC(Br)(c2ccc(Cl)cc2)CC1
|
halo
|
hydroxyl
|
5d812a82-f7bc-44f4-9fb3-5dfeed2fdfdf
|
sub
|
Modify the molecule CC(C)C1C(C)N(C)C1[NH+]1CCN(c2ccccc2Cl)CC1 by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)C1C(C)N(C)C1[NH+]1CCN(c2ccccc2Cl)CC1
|
CC(C)C1C(C)N(C)C1[NH+]1CCN(c2ccccc2S)CC1
|
thiol
|
halo
|
0e2be694-b08f-4211-b9d0-8657768f454d
|
sub
|
Please substitute a halo in the molecule Cc1c(Br)cc2c(c1CON)OCO2 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1c(Br)cc2c(c1CON)OCO2
|
Cc1c(S)cc2c(c1CON)OCO2
|
thiol
|
halo
|
78b3ba9d-7a4d-4e08-a43a-1f6eebd9fa1f
|
sub
|
Please substitute a halo in the molecule C[NH2+]C(CC1CC2CCC1C2)c1cc(F)ccc1C with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH2+]C(CC1CC2CCC1C2)c1cc(F)ccc1C
|
C[NH2+]C(CC1CC2CCC1C2)c1cc(NO)ccc1C
|
nitro
|
halo
|
188977ac-0c8c-42f1-a09b-d8f5ecc19bb7
|
sub
|
Please substitute a halo in the molecule CCc1nn2c(=O)cc(CSCC(=O)Nc3ccc(Cl)cc3)nc2s1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1nn2c(=O)cc(CSCC(=O)Nc3ccc(Cl)cc3)nc2s1
|
CCc1nn2c(=O)cc(CSCC(=O)Nc3ccc(CHO)cc3)nc2s1
|
aldehyde
|
halo
|
356f97c7-9e19-4ca7-8e32-014f6c47c384
|
sub
|
Modify the molecule BrN1C=CCn2c1nc1c3ccccc3[nH]c12 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
BrN1C=CCn2c1nc1c3ccccc3[nH]c12
|
ON1C=CCn2c1nc1c3ccccc3[nH]c12
|
hydroxyl
|
halo
|
3bf4407e-46b2-44af-9908-e255d53c771e
|
sub
|
Modify the molecule CC[NH2+]C(CSc1ccc(F)cc1)C(C)CCOC by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC[NH2+]C(CSc1ccc(F)cc1)C(C)CCOC
|
CC[NH2+]C(CSc1ccc(S)cc1)C(C)CCOC
|
thiol
|
halo
|
87ce8f07-b422-4548-9956-00bc75b350e9
|
sub
|
Please substitute a halo in the molecule CC(c1ccc(C(F)(F)F)cc1)N(C)C(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1C(O)C(=O)[O-] with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(c1ccc(C(F)(F)F)cc1)N(C)C(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1C(O)C(=O)[O-]
|
CC(c1ccc(C(F)(F)S)cc1)N(C)C(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1C(O)C(=O)[O-]
|
thiol
|
halo
|
7af85663-62e7-42db-b328-5bba00c8df72
|
sub
|
Please substitute a halo in the molecule Cc1noc(C)c1S(=O)On1c(-c2ccc(Cl)cc2)noc1=O with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1noc(C)c1S(=O)On1c(-c2ccc(Cl)cc2)noc1=O
|
Cc1noc(C)c1S(=O)On1c(-c2ccc(C#N)cc2)noc1=O
|
nitrile
|
halo
|
2b3e1fe5-1697-4d9d-bfc1-09c5c7f0ecb8
|
sub
|
Please substitute a hydroxyl in the molecule CCCCN1CC(CO)COC1=O with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCN1CC(CO)COC1=O
|
CCCCN1CC(CS)COC1=O
|
thiol
|
hydroxyl
|
89e9df53-d90d-4c9d-8fc8-1cabe330f89e
|
sub
|
Please substitute a halo in the molecule COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl
|
COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1O
|
hydroxyl
|
halo
|
7cc3bea9-942c-4c04-83c7-69f6b7a9c7ee
|
sub
|
Please substitute a nitrile in the molecule Cc1ccc(C(C)C)cc1-c1ccnc(C#N)n1 with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C(C)C)cc1-c1ccnc(C#N)n1
|
Cc1ccc(C(C)C)cc1-c1ccnc(F)n1
|
halo
|
nitrile
|
e7332fce-c42f-4731-a1ef-d319071b5da4
|
sub
|
Please substitute a nitrile in the molecule CCn1c(C2CCCN(C(=O)c3ccc(-n4ncc(C#N)c4N)cc3)C2)n[nH]c1=S with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCn1c(C2CCCN(C(=O)c3ccc(-n4ncc(C#N)c4N)cc3)C2)n[nH]c1=S
|
CCn1c(C2CCCN(C(=O)c3ccc(-n4ncc(S)c4N)cc3)C2)n[nH]c1=S
|
thiol
|
nitrile
|
9f9f6e5f-b948-45a4-857f-58a7c9f425b3
|
sub
|
Modify the molecule CCCCCn1c2nc(Br)[nH]c2c(=O)n2c(CCCc3nc(-c4ccc(O)cc4)no3)nnc12 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCn1c2nc(Br)[nH]c2c(=O)n2c(CCCc3nc(-c4ccc(O)cc4)no3)nnc12
|
CCCCCn1c2nc(C(=O)[OH])[nH]c2c(=O)n2c(CCCc3nc(-c4ccc(O)cc4)no3)nnc12
|
carboxyl
|
halo
|
c1884352-7dc9-4f8e-86de-ad74022680b9
|
sub
|
Please substitute a halo in the molecule CCNC(=O)C1CC(F)C[NH+]1C1(c2ccccc2OC)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC(F)(F)F)c2ccc(Cl)cc21 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCNC(=O)C1CC(F)C[NH+]1C1(c2ccccc2OC)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC(F)(F)F)c2ccc(Cl)cc21
|
CCNC(=O)C1CC(O)C[NH+]1C1(c2ccccc2OC)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC(F)(F)F)c2ccc(Cl)cc21
|
hydroxyl
|
halo
|
fea38d32-b40b-4771-822c-707937096412
|
sub
|
Modify the molecule Clc1ccc(-c2nnc(-c3ccccc3)c(N3CCSCC3)n2)c(Cl)c1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Clc1ccc(-c2nnc(-c3ccccc3)c(N3CCSCC3)n2)c(Cl)c1
|
O=[N+]([O-])c1ccc(-c2nnc(-c3ccccc3)c(N4CCSCC4)n2)c(Cl)c1
|
nitro
|
halo
|
6b51ce0d-5c62-4e62-bc46-444424f3c5ea
|
sub
|
Please substitute a halo in the molecule O=C(c1cccc(F)c1-n1nccn1)N1CCOCC1Cc1cccc(-c2ncon2)c1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(c1cccc(F)c1-n1nccn1)N1CCOCC1Cc1cccc(-c2ncon2)c1
|
O=C(c1cccc(O)c1-n1nccn1)N1CCOCC1Cc1cccc(-c2ncon2)c1
|
hydroxyl
|
halo
|
930f4294-39ab-48be-a845-3335d08c8124
|
sub
|
Please substitute a halo in the molecule COc1cc(NC(=O)C(C)O)c(OC)cc1Cl with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(NC(=O)C(C)O)c(OC)cc1Cl
|
COc1cc(NC(=O)C(C)O)c(OC)cc1C#N
|
nitrile
|
halo
|
95d85c87-93c8-409b-a445-0799b6f56e8a
|
sub
|
Modify the molecule Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2C)CCN(C(=O)Cc1ccc(OCc2ccc4ccccc4n2)cc1)C3 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2C)CCN(C(=O)Cc1ccc(OCc2ccc4ccccc4n2)cc1)C3
|
Cc1nnc2n1-c1sc3c(c1C(c1ccccc1C(=O)[OH])=NC2C)CCN(C(=O)Cc1ccc(OCc2ccc4ccccc4n2)cc1)C3
|
carboxyl
|
halo
|
41fa7a14-ab7e-4636-a701-0dcf0d80634c
|
sub
|
Modify the molecule CCC(C)CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(O)COP(=O)([O-])OCC(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C by substituting a hydroxyl with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(C)CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(O)COP(=O)([O-])OCC(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C
|
CC(=O)C(COP(=O)([O-])OCC(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(C)C)COP(=O)([O-])OCC(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC(C)C
|
aldehyde
|
hydroxyl
|
9454396d-60b8-422b-8d9c-efce7cafee7b
|
sub
|
Please substitute a hydroxyl in the molecule OCCn1c(-c2ccccc2O)n[nH]c1=S with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
OCCn1c(-c2ccccc2O)n[nH]c1=S
|
ONCCn1c(-c2ccccc2O)n[nH]c1=S
|
nitro
|
hydroxyl
|
ff9726cd-4c8f-4611-96da-2303765fe468
|
sub
|
Modify the molecule Cc1c(O)cc(O)c(Cl)c1NC(=O)[NH+]=C(N)N by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1c(O)cc(O)c(Cl)c1NC(=O)[NH+]=C(N)N
|
Cc1c(O)cc(O)c(C(=O)O)c1NC(=O)[NH+]=C(N)N
|
carboxyl
|
halo
|
754bf96d-382e-4d18-8138-d5735a4231ca
|
sub
|
Please substitute a hydroxyl in the molecule COCCCCN(CCCN(CCCCN(CCCN(CCCCO)C(=O)C(F)(F)F)C(=O)C(F)(F)F)C(=O)C(F)(F)F)C(=O)C(F)(F)F with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCCCCN(CCCN(CCCCN(CCCN(CCCCO)C(=O)C(F)(F)F)C(=O)C(F)(F)F)C(=O)C(F)(F)F)C(=O)C(F)(F)F
|
COCCCCN(CCCN(CCCCN(CCCN(CCCC[N+](=O)[O-])C(=O)C(F)(F)F)C(=O)C(F)(F)F)C(=O)C(F)(F)F)C(=O)C(F)(F)F
|
nitro
|
hydroxyl
|
42cbc00d-8ce6-465d-b693-8918596a7cc8
|
sub
|
Please substitute a halo in the molecule Nc1cccc(Cl)c1CN1C(=O)CCSC1=O with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Nc1cccc(Cl)c1CN1C(=O)CCSC1=O
|
Nc1cccc(O)c1CN1C(=O)CCSC1=O
|
hydroxyl
|
halo
|
5b5ff361-1f1f-480e-8011-4fa4d3067fc9
|
sub
|
Modify the molecule CC(C)CCNC(=O)CCNc1ccc(F)cc1F by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)CCNC(=O)CCNc1ccc(F)cc1F
|
CC(C)CCNC(=O)CCNc1ccc(C(=O)O)cc1F
|
carboxyl
|
halo
|
764512d5-7a46-46c8-a613-397765f5d651
|
sub
|
Modify the molecule CC[NH+](CC)CCN1Cc2c(ccc(Cl)c2Cl)C1C[NH3+] by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC[NH+](CC)CCN1Cc2c(ccc(Cl)c2Cl)C1C[NH3+]
|
CC[NH+](CC)CCN1Cc2c(ccc(C=O)c2C1C[NH3+]
|
aldehyde
|
halo
|
491b86fe-9ec9-4aab-9959-1ecd0ea0853a
|
sub
|
Please substitute a halo in the molecule CCC1CN(C(=O)NC2CCCC(F)(F)C2)CCS1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC1CN(C(=O)NC2CCCC(F)(F)C2)CCS1
|
CC(=O)C1CN(C(=O)NC2CCCCC2)CCS1
|
aldehyde
|
halo
|
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
|
48ac4799-69e9-4ebc-bb4d-61ce20f74417
|
sub
|
Please substitute a nitrile in the molecule N#Cc1c(F)c(F)c(Nc2c(Br)cc(C(F)(F)F)cc2Br)c(C#N)c1F with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#Cc1c(F)c(F)c(Nc2c(Br)cc(C(F)(F)F)cc2Br)c(C#N)c1F
|
N#Cc1c(F)c(Cl)c(F)c(F)c1Nc1c(Br)cc(C(F)(F)F)cc1Br
|
halo
|
nitrile
|
a809c21f-bfdd-4ac1-8119-48d5bb205966
|
sub
|
Modify the molecule COCCOCC(=O)Nc1c(F)cccc1F by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCCOCC(=O)Nc1c(F)cccc1F
|
COCCOCC(=O)Nc1c(O)cccc1F
|
hydroxyl
|
halo
|
f8b6d6bc-5dd1-4553-ba60-f631bc25604d
|
sub
|
Modify the molecule COc1ccc(NC(=O)[O-])cc1Br by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(NC(=O)[O-])cc1Br
|
COc1ccc(NC(=O)[O-])cc1O
|
hydroxyl
|
halo
|
f7a93606-ce99-4e2b-a8cc-aa185c0b1151
|
sub
|
Please substitute a halo in the molecule Cc1ccc(Nc2nc(-c3ccc(C(=O)NN=Cc4c(OCc5ccccc5Cl)ccc5ccccc45)cc3)cs2)cc1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(Nc2nc(-c3ccc(C(=O)NN=Cc4c(OCc5ccccc5Cl)ccc5ccccc45)cc3)cs2)cc1
|
Cc1ccc(Nc2nc(-c3ccc(C(=O)NN=Cc4c(OCc5ccccc5S)ccc5ccccc45)cc3)cs2)cc1
|
thiol
|
halo
|
9721d28b-9f33-41fa-b885-fbb18976c77d
|
sub
|
Modify the molecule CCc1ccccc1N(CC(=O)Nc1cc(OC)c(Cl)cc1OC)S(=O)(=O)c1ccc(C)cc1 by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1ccccc1N(CC(=O)Nc1cc(OC)c(Cl)cc1OC)S(=O)(=O)c1ccc(C)cc1
|
CCc1ccccc1N(CC(=O)Nc1cc(OC)c(C=O)cc1OC)S(=O)(=O)c1ccc(C)cc1
|
aldehyde
|
halo
|
f7470887-00f1-4280-be37-01548f658623
|
sub
|
Modify the molecule CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)Nc3ccccc3Cc3nn[n-]n3)C(=O)C12C by substituting a hydroxyl with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)Nc3ccccc3Cc3nn[n-]n3)C(=O)C12C
|
CC(=O)c1c2c(c(O)c(C)c1C(=O)[OH])C1(C)C(=O)C(=C(C)Nc3ccccc3Cc3nn[n-]n3)C(=O)C=C1O2
|
carboxyl
|
hydroxyl
|
cac93a20-54d1-4233-9829-3deb00154e79
|
sub
|
Please substitute a halo in the molecule CC(C)N(C(=O)c1cccc(Cl)c1)C(C)C with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)N(C(=O)c1cccc(Cl)c1)C(C)C
|
CC(C)N(C(=O)c1cccc(S)c1)C(C)C
|
thiol
|
halo
|
7d7b607f-19b4-4c2c-9f43-f18faf219d31
|
sub
|
Please substitute a halo in the molecule O=C1C2C(c3ccc(Cl)cc3)[NH2+]C(Cc3ccccc3)(C(=O)[O-])C2C(=O)N1c1ccc(Cl)cc1Cl with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C1C2C(c3ccc(Cl)cc3)[NH2+]C(Cc3ccccc3)(C(=O)[O-])C2C(=O)N1c1ccc(Cl)cc1Cl
|
N#Cc1ccc(C2[NH2+]C(Cc3ccccc3)(C(=O)[O-])C3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)C23)cc1
|
nitrile
|
halo
|
f0740b7a-5b84-4ce9-ba37-ee038f73d6ff
|
sub
|
Modify the molecule Brc1ncn(Cc2nccs2)n1 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Brc1ncn(Cc2nccs2)n1
|
Oc1ncn(Cc2nccs2)n1
|
hydroxyl
|
halo
|
7ff00caa-b41c-4470-adc5-5583975c9ccd
|
sub
|
Modify the molecule CC(C)c1ccc(NC(=O)NCCC(C)c2ccc(Cl)cc2)cc1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)c1ccc(NC(=O)NCCC(C)c2ccc(Cl)cc2)cc1
|
CC(C)c1ccc(NC(=O)NCCC(C)c2ccc(C(=O)O)cc2)cc1
|
carboxyl
|
halo
|
1bc634b6-7961-4c00-a087-370720808656
|
sub
|
Modify the molecule C[NH+](C)C1CC[NH+](CC(c2cccc(C(F)(F)F)c2)C2(O)CCCCC2)CC1 by substituting a hydroxyl with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+](C)C1CC[NH+](CC(c2cccc(C(F)(F)F)c2)C2(O)CCCCC2)CC1
|
C[NH+](C)C1CC[NH+](CC(c2cccc(C(F)(F)F)c2)C2(C(=O)[OH])CCCCC2)CC1
|
carboxyl
|
hydroxyl
|
685e4fce-4d5b-4a58-919e-b63a026334c8
|
sub
|
Please substitute a hydroxyl in the molecule CCCC(=O)OC1CC(=O)C=C2CCC3C(C(=O)CC4(C)C3CCC4(O)C(=O)CO)C21C with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCC(=O)OC1CC(=O)C=C2CCC3C(C(=O)CC4(C)C3CCC4(O)C(=O)CO)C21C
|
CC(=O)C1(C(=O)CO)CCC2C3CCC4=CC(=O)CC(OC(=O)CCC)C4(C)C3C(=O)CC21C
|
aldehyde
|
hydroxyl
|
3303eecc-3acd-4262-8826-5eaa04c097a0
|
sub
|
Modify the molecule [NH3+]CCc1n[nH]c(Cc2cccc(F)c2)n1 by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
[NH3+]CCc1n[nH]c(Cc2cccc(F)c2)n1
|
[NH3+]CCc1n[nH]c(Cc2cccc(S)c2)n1
|
thiol
|
halo
|
71ecedbc-33ea-4294-8b98-9ad7e5077f3f
|
sub
|
Modify the molecule CCCOc1cc(C)c(Cl)c(C)c1C(C)(O)C(F)(F)F by substituting a hydroxyl with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCOc1cc(C)c(Cl)c(C)c1C(C)(O)C(F)(F)F
|
CCCOc1cc(C)c(Cl)c(C)c1C(C)(C(=O)O)C(F)(F)F
|
carboxyl
|
hydroxyl
|
f7883e8f-8ccb-4fbd-8ce6-ad3fdf8cbc00
|
sub
|
Please substitute a halo in the molecule O=C(Nc1ccc(Cl)nn1)c1ccc2cc(Br)ccc2c1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(Nc1ccc(Cl)nn1)c1ccc2cc(Br)ccc2c1
|
CC(=O)c1ccc(NC(=O)c2ccc3cc(Br)ccc3c2)nn1
|
aldehyde
|
halo
|
536b1b79-3da9-4be0-91e5-9ffce62e9be3
|
sub
|
Please substitute a halo in the molecule COCCOCCCCNS(=O)(=O)CCCl with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCCOCCCCNS(=O)(=O)CCCl
|
COCCOCCCCNS(=O)(=O)CCNO
|
nitro
|
halo
|
36aab346-4c5f-43eb-899b-ffb28f244922
|
sub
|
Modify the molecule COc1cccc(N2CCC(=CC3=C(C(=O)[O-])N4C(=O)C(NC(=O)C(=NO)c5csc(N)n5)C4SC3)C2=O)c1 by substituting a hydroxyl with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cccc(N2CCC(=CC3=C(C(=O)[O-])N4C(=O)C(NC(=O)C(=NO)c5csc(N)n5)C4SC3)C2=O)c1
|
COc1cccc(N2CCC(=CC3=C(C(=O)[O-])N4C(=O)C(NC(=O)C(=NNO)c5csc(N)n5)C4SC3)C2=O)c1
|
nitro
|
hydroxyl
|
208143de-ade6-4f50-a924-e43f5282fb22
|
sub
|
Please substitute a halo in the molecule Cc1cc(NC(=O)COC2(C)C[NH2+]C2)ccc1F with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(NC(=O)COC2(C)C[NH2+]C2)ccc1F
|
Cc1cc(NC(=O)COC2(C)C[NH2+]C2)ccc1C(=O)O
|
carboxyl
|
halo
|
62323fd6-5158-475f-9079-0c3708eeb2bd
|
sub
|
Modify the molecule CCc1cc(C(=O)N(C)c2ccccc2F)cc(NN)n1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1cc(C(=O)N(C)c2ccccc2F)cc(NN)n1
|
CCc1cc(C(=O)N(C)c2ccccc2C(=O)[OH])cc(NN)n1
|
carboxyl
|
halo
|
c6f61634-be3f-43cf-9c34-c4e818660425
|
sub
|
Please substitute a hydroxyl in the molecule Oc1ccc(O)n1CCCCCCn1c(O)ccc1O with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Oc1ccc(O)n1CCCCCCn1c(O)ccc1O
|
ONc1ccc(O)n1CCCCCCn1c(O)ccc1O
|
nitro
|
hydroxyl
|
a41469ff-7844-4bd8-acad-49ccb4275312
|
sub
|
Please substitute a halo in the molecule Cc1ccc(C)c(NC(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2Cl)c1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C)c(NC(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2Cl)c1
|
Cc1ccc(C)c(NC(=O)c2cc(NS(=O)(=O)c3ccc(NO)cc3)ccc2Cl)c1
|
nitro
|
halo
|
d4b3e2f7-5893-401e-9288-0d580ad67b08
|
sub
|
Please substitute a halo in the molecule CCC(C)(CO)C[NH2+]Cc1cc(Br)ccc1F with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(C)(CO)C[NH2+]Cc1cc(Br)ccc1F
|
CCC(C)(CO)C[NH2+]Cc1cc(CHO)ccc1F
|
aldehyde
|
halo
|
87f3c720-d578-4f21-8a6b-6a89010d4e75
|
sub
|
Modify the molecule C[NH+](CC(=O)NC1CC1)Cc1cc(Br)cc2c1OCC2 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C[NH+](CC(=O)NC1CC1)Cc1cc(Br)cc2c1OCC2
|
C[NH+](CC(=O)NC1CC1)Cc1cc(C(=O)[OH])cc2c1OCC2
|
carboxyl
|
halo
|
79117f68-cd71-4cc1-ab39-75e67ee34211
|
sub
|
Please substitute a hydroxyl in the molecule Cc1cc(C=C(C(=O)Nc2ccccc2)C(=O)Nc2ccccc2)cc(C)c1O with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(C=C(C(=O)Nc2ccccc2)C(=O)Nc2ccccc2)cc(C)c1O
|
Cc1cc(C=C(C(=O)Nc2ccccc2)C(=O)Nc2ccccc2)cc(C)c1F
|
halo
|
hydroxyl
|
59074d16-0ff0-4591-9159-135191249c9a
|
sub
|
Please substitute a halo in the molecule Cc1cc(NC(=O)Nc2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)ccc1Br with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(NC(=O)Nc2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)ccc1Br
|
Cc1cc(NC(=O)Nc2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)ccc1C#N
|
nitrile
|
halo
|
a1b2b969-7a41-49a3-887c-54ca9a4b8af8
|
sub
|
Please substitute a hydroxyl in the molecule NC(=S)NN=CC(=NNC(N)=S)C(O)C(O)CO with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NC(=S)NN=CC(=NNC(N)=S)C(O)C(O)CO
|
NC(=S)NN=CC(=NNC(N)=S)C(C(=O)O)C(O)CO
|
carboxyl
|
hydroxyl
|
32f6c4d5-1974-4181-8585-2fc67b600805
|
sub
|
Modify the molecule CC(C)(C)OCC(O)C1OC(=O)C(=O)C1=O by substituting a hydroxyl with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(C)OCC(O)C1OC(=O)C(=O)C1=O
|
CC(=O)C(COC(C)(C)C)C1OC(=O)C(=O)C1=O
|
aldehyde
|
hydroxyl
|
bf1bfc1c-8cd5-4ddf-a570-4fd7e447b006
|
sub
|
Modify the molecule COC(=O)Cn1nc(-c2cc(C)nc(-c3ccc(Oc4ccc(F)cc4)cc3)c2)[nH]1 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)Cn1nc(-c2cc(C)nc(-c3ccc(Oc4ccc(F)cc4)cc3)c2)[nH]1
|
COC(=O)Cn1nc(-c2cc(C)nc(-c3ccc(Oc4ccc(O)cc4)cc3)c2)[nH]1
|
hydroxyl
|
halo
|
33b0c5db-d3fe-4bcb-a008-13e5dd69c9be
|
sub
|
Please substitute a hydroxyl in the molecule CCNc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)NC(=O)OC2CCOC2)cc1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCNc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)NC(=O)OC2CCOC2)cc1
|
CC(=O)C(CN(CC(C)C)S(=O)(=O)c1ccc(NCC)cc1)C(Cc1ccccc1)NC(=O)OC1CCOC1
|
aldehyde
|
hydroxyl
|
7cbdcd72-3025-4229-8fab-442399fbe53d
|
sub
|
Please substitute a halo in the molecule O=C([O-])C1CN(CCCOc2ccc3ccccc3c2)CC1C(F)(F)F with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C([O-])C1CN(CCCOc2ccc3ccccc3c2)CC1C(F)(F)F
|
O=C([O-])C1CN(CCCOc2ccc3ccccc3c2)CC1C(F)(F)S
|
thiol
|
halo
|
ffe3c399-64dd-4749-9d0f-ee0d652769c1
|
sub
|
Modify the molecule Cc1ccc2c(c1)C(Nc1ccccc1C#N)C(=O)N2 by substituting a nitrile with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc2c(c1)C(Nc1ccccc1C#N)C(=O)N2
|
Cc1ccc2c(c1)C(Nc1ccccc1C(=O)[OH])C(=O)N2
|
carboxyl
|
nitrile
|
7daf83bb-ba64-4a45-8c49-59bf0dd8c486
|
sub
|
Modify the molecule CC1CCCC1C(=O)N1CCCC1CCCBr by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CCCC1C(=O)N1CCCC1CCCBr
|
CC1CCCC1C(=O)N1CCCC1CCCO
|
hydroxyl
|
halo
|
0c728a2d-5707-41c6-9db3-b7d1fd038df3
|
sub
|
Please substitute a halo in the molecule CCOC(=O)c1c2cccccc-2c(I)c1NC(C)=O with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)c1c2cccccc-2c(I)c1NC(C)=O
|
CCOC(=O)c1c2cccccc-2c(S)c1NC(C)=O
|
thiol
|
halo
|
a9d7d830-3b3e-49ce-a423-2e0dd124f44b
|
sub
|
Modify the molecule CC(C)(O)CN1C(=O)NC(C)(C)C1=O by substituting a hydroxyl with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(O)CN1C(=O)NC(C)(C)C1=O
|
CC(C)(NO2)CN1C(=O)NC(C)(C)C1=O
|
nitro
|
hydroxyl
|
d79ac474-42e9-41c4-8b17-a413b68e40df
|
sub
|
Please substitute a hydroxyl in the molecule COc1ccc(C(CCCCC(=O)NO)C2=C(C)C(=O)c3ccccc3C2=O)cc1 with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(C(CCCCC(=O)NO)C2=C(C)C(=O)c3ccccc3C2=O)cc1
|
COc1ccc(C(CCCCC(=O)NCl)C2=C(C)C(=O)c3ccccc3C2=O)cc1
|
halo
|
hydroxyl
|
659a8a4c-d983-4505-b9b8-6b2f7c718b74
|
sub
|
Modify the molecule Cc1ccc(F)c(C(CC2CCOCC2)NN)c1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(F)c(C(CC2CCOCC2)NN)c1
|
Cc1ccc(C(=O)[OH])c(C(CC2CCOCC2)NN)c1
|
carboxyl
|
halo
|
72f1b0aa-b7aa-44df-9f07-4f362fffef78
|
sub
|
Please substitute a hydroxyl in the molecule CC(C)(O)CSc1nc(C2CC2)n(-c2ccccc2)n1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)(O)CSc1nc(C2CC2)n(-c2ccccc2)n1
|
CC(C)(C#N)CSc1nc(C2CC2)n(-c2ccccc2)n1
|
nitrile
|
hydroxyl
|
9da50a60-af4c-4ba8-b83c-4ae636ecd1bb
|
sub
|
Modify the molecule CCC(C)C(NC(=O)C1CCCN1C(=O)C([NH3+])CO)C(=O)NC(C(=O)[O-])C(C)C by substituting a hydroxyl with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(C)C(NC(=O)C1CCCN1C(=O)C([NH3+])CO)C(=O)NC(C(=O)[O-])C(C)C
|
CCC(C)C(NC(=O)C1CCCN1C(=O)C([NH3+])C([N+](=O)[O-])C(=O)NC(C(=O)[O-])C(C)C
|
nitro
|
hydroxyl
|
48fe82b6-b9cb-4a3f-a835-2008e083a2f6
|
sub
|
Please substitute a halo in the molecule CC(Oc1cccc(Cl)c1)C(=O)Nc1c(C#N)cnn1C with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(Oc1cccc(Cl)c1)C(=O)Nc1c(C#N)cnn1C
|
CC(Oc1cccc(C(=O)[OH])c1)C(=O)Nc1c(C#N)cnn1C
|
carboxyl
|
halo
|
415b665d-276d-45bb-adba-f40ccfb4ed28
|
sub
|
Modify the molecule Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12
|
Cc1nn(Cc2ccc(C(=O)[OH])cc2)c(C)c1NC(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12
|
carboxyl
|
halo
|
36c62c03-c5c2-4ce9-83a2-dc9b97792bce
|
sub
|
Modify the molecule COc1ccc(C(O)CC2CC2)cc1F by substituting a hydroxyl with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(C(O)CC2CC2)cc1F
|
CC(=O)C(CC1CC1)c1ccc(OC)c(F)c1
|
aldehyde
|
hydroxyl
|
ad871170-b7ac-4149-8b5f-5dc8cdc80532
|
sub
|
Modify the molecule COC(=O)c1nnc(NC(=O)NC(Cc2ccc(O)cc2)C(=O)NC2CCC[N+](C)(Cc3cccc(O)c3)C2)n1C by substituting a hydroxyl with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)c1nnc(NC(=O)NC(Cc2ccc(O)cc2)C(=O)NC2CCC[N+](C)(Cc3cccc(O)c3)C2)n1C
|
COC(=O)c1nnc(NC(=O)NC(Cc2ccc(F)cc2)C(=O)NC2CCC[N+](C)(Cc3cccc(O)c3)C2)n1C
|
halo
|
hydroxyl
|
64ff387d-99b6-4fa1-ab4d-210b68fb4a66
|
sub
|
Please substitute a halo in the molecule CC(Cl)CCNC(=O)c1cccc2cccnc12 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(Cl)CCNC(=O)c1cccc2cccnc12
|
CC(CCNC(=O)c1cccc2cccnc12)C(=O)O
|
carboxyl
|
halo
|
f5b1f03c-04be-4a6c-a69a-5c0a27f1ffb8
|
sub
|
Please substitute a halo in the molecule CCOC(=O)C(C)(C)Oc1c(C)cc(C[NH2+]CC(=O)N(C)Cc2nc(-c3cccc(Cl)c3)oc2C)cc1C with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)C(C)(C)Oc1c(C)cc(C[NH2+]CC(=O)N(C)Cc2nc(-c3cccc(Cl)c3)oc2C)cc1C
|
CCOC(=O)C(C)(C)Oc1c(C)cc(C[NH2+]CC(=O)N(C)Cc2nc(-c3cccc([N+](=O)[O-])c3)oc2C)cc1C
|
nitro
|
halo
|
8c1d9313-838f-4840-a367-dacecad9c6f4
|
sub
|
Please substitute a hydroxyl in the molecule C=CCc1cc(C=NNC(=O)CC(=O)Nc2ccc(Cl)cc2)cc(OC)c1O with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CCc1cc(C=NNC(=O)CC(=O)Nc2ccc(Cl)cc2)cc(OC)c1O
|
C=CCc1cc(C=NNC(=O)CC(=O)Nc2ccc(Cl)cc2)cc(OC)c1I
|
halo
|
hydroxyl
|
44feaf94-6fb8-48a2-ad1b-3ce5c4eebebf
|
sub
|
Please substitute a halo in the molecule Cc1cc(NC(=O)C2CCN(c3ncccn3)CC2)n(-c2cc(C(F)(F)F)ccc2Cl)n1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(NC(=O)C2CCN(c3ncccn3)CC2)n(-c2cc(C(F)(F)F)ccc2Cl)n1
|
Cc1cc(NC(=O)C2CCN(c3ncccn3)CC2)n(-c2cc(C(F)(F)S)ccc2Cl)n1
|
thiol
|
halo
|
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