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 |
|---|---|---|---|---|---|---|
ea242be6-c5d5-449c-ac07-63f0ade734dc
|
sub
|
Modify the molecule COc1ccc(C(=O)NCCCNC(=O)C2CCCN2C(=O)c2ccc(Cl)c(Cl)c2)cc1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(C(=O)NCCCNC(=O)C2CCCN2C(=O)c2ccc(Cl)c(Cl)c2)cc1
|
COc1ccc(C(=O)NCCCNC(=O)C2CCCN2C(=O)c2ccc(C(=O)O)c(Cl)c2)cc1
|
carboxyl
|
halo
|
f36c471b-73db-47d7-a364-20d2a8ff84cd
|
sub
|
Please substitute a nitrile in the molecule COc1ccc(C[NH+]2CCCCC2)cc1C#N with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(C[NH+]2CCCCC2)cc1C#N
|
COc1ccc(C[NH+]2CCCCC2)cc1C(=O)[OH]
|
carboxyl
|
nitrile
|
620fc071-1970-443d-80fe-9cb9b48400d1
|
sub
|
Please substitute a hydroxyl in the molecule CC(C)CC([NH3+])C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)[O-] with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)CC([NH3+])C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)[O-]
|
CC(C)CC([NH3+])C(=O)NC(C)C(=O)NC(CNO)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)[O-]
|
nitro
|
hydroxyl
|
edc25784-73c0-433f-b9f3-2b4824ee77d1
|
sub
|
Please substitute a halo in the molecule CCc1c(Cl)ncnc1N(C)Cc1ccsc1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1c(Cl)ncnc1N(C)Cc1ccsc1
|
CCc1c(C#N)ncnc1N(C)Cc1ccsc1
|
nitrile
|
halo
|
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
|
1773d47a-9a67-4d65-838e-4b8c86aa5d36
|
sub
|
Please substitute a halo in the molecule COCC1(C(=O)[O-])CCN(C(=O)C(C)Oc2cccc(Br)c2)C1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCC1(C(=O)[O-])CCN(C(=O)C(C)Oc2cccc(Br)c2)C1
|
COCC1(C(=O)[O-])CCN(C(=O)C(C)Oc2cccc(C=O)c2)C1
|
aldehyde
|
halo
|
7f36df75-8ba1-497c-b8e6-6b90d47f7cd6
|
sub
|
Modify the molecule CCCC(O)C(O)(CC)C(O)CCC by substituting a hydroxyl with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCC(O)C(O)(CC)C(O)CCC
|
CCCC(O)C(O)(CC)C(CCC)NO
|
nitro
|
hydroxyl
|
1085195a-1b92-4d5f-8b63-509244e4024a
|
sub
|
Modify the molecule COc1cccc(C2CC(CO)CC[NH2+]2)c1 by substituting a hydroxyl with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cccc(C2CC(CO)CC[NH2+]2)c1
|
COc1cccc(C2CC(CS)CC[NH2+]2)c1
|
thiol
|
hydroxyl
|
34d8363b-a90c-43a2-908d-8e8376e34909
|
sub
|
Please substitute a halo in the molecule O=S(=O)(c1cncc(F)c1)N1CCCC(c2nc(C(F)(F)F)cs2)C1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=S(=O)(c1cncc(F)c1)N1CCCC(c2nc(C(F)(F)F)cs2)C1
|
CC(=O)c1cncc(S(=O)(=O)N2CCCC(c3nc(C(F)(F)F)cs3)C2)c1
|
aldehyde
|
halo
|
ff3a5d2c-10f8-4c1a-be87-dab5742f4b4b
|
sub
|
Modify the molecule CCn1cc(CC(O)c2ccc(N)cc2)cn1 by substituting a hydroxyl with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCn1cc(CC(O)c2ccc(N)cc2)cn1
|
CCn1cc(CC(S)c2ccc(N)cc2)cn1
|
thiol
|
hydroxyl
|
98df7b64-412a-45f2-9254-e9e5e1850fbe
|
sub
|
Please substitute a halo in the molecule Cc1ccc(CC(=O)Nc2cccc(Cl)c2F)cc1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(CC(=O)Nc2cccc(Cl)c2F)cc1
|
Cc1ccc(CC(=O)Nc2cccc(O)c2F)cc1
|
hydroxyl
|
halo
|
2389b709-ba41-4d48-a829-798b742cfc64
|
sub
|
Modify the molecule O=C(NCCCCCl)C1COc2ccccc2C1 by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NCCCCCl)C1COc2ccccc2C1
|
N#CCCCCNC(=O)C1COc2ccccc2C1
|
nitrile
|
halo
|
3eb3fe7c-8f8b-4b58-9d55-32da5b0d3084
|
sub
|
Please substitute a halo in the molecule CC(C)N(Cc1ccccc1)c1cccc(Br)c1C[NH3+] with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)N(Cc1ccccc1)c1cccc(Br)c1C[NH3+]
|
CC(C)N(Cc1ccccc1)c1cccc(C(=O)[OH])c1C[NH3+]
|
carboxyl
|
halo
|
04df4774-94d0-4817-a349-02ba80480a6c
|
sub
|
Please substitute a halo in the molecule O=C([O-])Cc1cccc(C(F)C2CC2)c1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C([O-])Cc1cccc(C(F)C2CC2)c1
|
ONC(c1cccc(CC(=O)[O-])c1)C1CC1
|
nitro
|
halo
|
83768c14-8ae5-4bcb-be0d-2023f605fa64
|
sub
|
Please substitute a halo in the molecule NC(=O)c1cccc(C[NH2+]Cc2c(Cl)ccc(Cl)c2Cl)c1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NC(=O)c1cccc(C[NH2+]Cc2c(Cl)ccc(Cl)c2Cl)c1
|
NC(=O)c1cccc(C[NH2+]Cc2c([N+](=O)[O-])ccc(Cl)c2Cl)c1
|
nitro
|
halo
|
67cbb299-9f5c-4517-bff7-d6ca134187bb
|
sub
|
Modify the molecule Cn1cnnc1CC[NH2+]CCCOCC(F)(F)F by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cn1cnnc1CC[NH2+]CCCOCC(F)(F)F
|
Cn1cnnc1CC[NH2+]CCCOCC(F)(F)S
|
thiol
|
halo
|
08bcf65e-f790-4023-b50c-6f060bc9f276
|
sub
|
Please substitute a halo in the molecule CC(=O)N(C)c1nc(CSc2nnc(COc3ccccc3Cl)n2C2CC2)cs1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(=O)N(C)c1nc(CSc2nnc(COc3ccccc3Cl)n2C2CC2)cs1
|
CC(=O)N(C)c1nc(CSc2nnc(COc3ccccc3S)n2C2CC2)cs1
|
thiol
|
halo
|
4dae5ecd-826a-4692-b7c3-52e7e4ec1948
|
sub
|
Please substitute a halo in the molecule Cc1nc(-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(Cl)c(C(F)(F)F)n2)c(-c2ccc(OC(F)(F)F)cc2)o1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1nc(-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(Cl)c(C(F)(F)F)n2)c(-c2ccc(OC(F)(F)F)cc2)o1
|
Cc1nc(-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(C#N)c(C(F)(F)F)n2)c(-c2ccc(OC(F)(F)F)cc2)o1
|
nitrile
|
halo
|
481a9213-f2b3-492d-a9ab-02a298229858
|
sub
|
Please substitute a halo in the molecule Nc1cc[nH+]c2cc(CN3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5s4)CC3=O)ccc12 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Nc1cc[nH+]c2cc(CN3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5s4)CC3=O)ccc12
|
Nc1cc[nH+]c2cc(CN3CCN(S(=O)(=O)c4cc5ccc(C(=O)[OH])cc5s4)CC3=O)ccc12
|
carboxyl
|
halo
|
6d7511ee-3deb-4ff0-ad93-37cef10a6b0e
|
sub
|
Please substitute a halo in the molecule CCCc1nc(COc2ccc(Cl)cc2CO)no1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCc1nc(COc2ccc(Cl)cc2CO)no1
|
CCCc1nc(COc2ccc(S)cc2CO)no1
|
thiol
|
halo
|
c3424195-07a5-4adb-8ba0-15ef0b7ec4b2
|
sub
|
Modify the molecule [NH3+]C1(C(=O)[O-])CCN(c2cc(Br)c(F)cc2[N+](=O)[O-])C1 by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
[NH3+]C1(C(=O)[O-])CCN(c2cc(Br)c(F)cc2[N+](=O)[O-])C1
|
[NH3+]C1(C(=O)[O-])CCN(c2cc(C(=O)[OH])c(F)cc2[N+](=O)[O-])C1
|
carboxyl
|
halo
|
11ba2db4-7a1d-49e0-82e8-d93dc5ac938e
|
sub
|
Please substitute a nitro in the molecule CCC1CCCC([NH2+]Cc2cc(Br)ccc2[N+](=O)[O-])C1 with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC1CCCC([NH2+]Cc2cc(Br)ccc2[N+](=O)[O-])C1
|
CCC1CCCC([NH2+]Cc2cc(Br)ccc2I=O)C1
|
halo
|
nitro
|
381a4cc2-0967-4029-8081-57ffaaf278e8
|
sub
|
Please substitute a halo in the molecule CCCc1nc(N)cc(Oc2cc(Cl)ccc2C)n1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCc1nc(N)cc(Oc2cc(Cl)ccc2C)n1
|
CCCc1nc(N)cc(Oc2cc(S)ccc2C)n1
|
thiol
|
halo
|
229a197a-cfbd-46fc-88df-3896483b4bdc
|
sub
|
Please substitute a halo in the molecule OC1CNCC(C(F)(F)F)C1O with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
OC1CNCC(C(F)(F)F)C1O
|
O=C(O)C(F)(F)C1CNCC(O)C1O
|
carboxyl
|
halo
|
b91707f9-0604-45ce-8b9e-f0bf0132f302
|
sub
|
Modify the molecule CCC1CC(C)CCC1[NH2+]C(C)(C)CO by substituting a hydroxyl with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC1CC(C)CCC1[NH2+]C(C)(C)CO
|
CCC1CC(C)CCC1[NH2+]C(C)(C)CNO
|
nitro
|
hydroxyl
|
cc1aa8bf-cd23-44a3-a366-0bc408eff292
|
sub
|
Modify the molecule Fc1ccc(Nc2nnc(-c3c(F)cc(F)cc3F)n2N=Cc2c(F)cccc2F)cc1 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Fc1ccc(Nc2nnc(-c3c(F)cc(F)cc3F)n2N=Cc2c(F)cccc2F)cc1
|
Oc1ccc(Nc2nnc(-c3c(F)cc(F)cc3F)n2N=Cc2c(F)cccc2F)cc1
|
hydroxyl
|
halo
|
0208ca33-1c49-4530-93b9-7bb59c891b15
|
sub
|
Please substitute a nitrile in the molecule CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C=CC#N)CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C=CC#N)CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
|
CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C=CS)CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
|
thiol
|
nitrile
|
de1ace32-edd5-4912-8364-ca7e8537e12d
|
sub
|
Please substitute a halo in the molecule CCCCCCCCCc1cnc(-c2cc(F)c(C#N)c(F)c2)nc1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCCCCCCc1cnc(-c2cc(F)c(C#N)c(F)c2)nc1
|
CCCCCCCCCc1cnc(-c2cc(F)c(C#N)c(C#N)c2)nc1
|
nitrile
|
halo
|
d4517f71-ac7f-4a4b-8970-1bbaba999cc1
|
sub
|
Please substitute a halo in the molecule Cn1cnc(CCn2cncc2CCl)n1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cn1cnc(CCn2cncc2CCl)n1
|
Cn1cnc(CCn2cncc2CS)n1
|
thiol
|
halo
|
2c44bee7-6bed-4bec-8e28-2afbc48c539f
|
sub
|
Modify the molecule CCNC(=O)C1=C(C)NC(C)=C(C(=O)NCCC[NH+]2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1 by substituting a nitro with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCNC(=O)C1=C(C)NC(C)=C(C(=O)NCCC[NH+]2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
|
CCNC(=O)C1=C(C)NC(C)=C(C(=O)NCCC[NH+]2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(S)cc1
|
thiol
|
nitro
|
f8b1b55e-7b13-4d30-9678-d56b6745d66d
|
sub
|
Please substitute a hydroxyl in the molecule Cc1ccccc1N1C(=O)NC(=O)C(=Cc2cc(Br)ccc2O)C1=O with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccccc1N1C(=O)NC(=O)C(=Cc2cc(Br)ccc2O)C1=O
|
Cc1ccccc1N1C(=O)NC(=O)C(=Cc2cc(Br)ccc2Br)C1=O
|
halo
|
hydroxyl
|
1becf522-613c-44b2-9633-96f0e0741669
|
sub
|
Please substitute a halo in the molecule FC1CCC(C2CCC(C3CC(F)C(C(F)F)C(F)C3)CC2)CC1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
FC1CCC(C2CCC(C3CC(F)C(C(F)F)C(F)C3)CC2)CC1
|
FC(F)C1C(F)CC(C2CCC(C3CCC(S)CC3)CC2)CC1F
|
thiol
|
halo
|
41440b36-b0eb-44ac-9d8a-9fb6bb6daa5b
|
sub
|
Modify the molecule CC(C)Oc1cc(-c2ccn3ncc(CO)c3n2)ccn1 by substituting a hydroxyl with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)Oc1cc(-c2ccn3ncc(CO)c3n2)ccn1
|
CC(C)Oc1cc(-c2ccn3ncc(CNO)c3n2)ccn1
|
nitro
|
hydroxyl
|
de16652d-2a75-4374-a5c8-97bbdf98cfd3
|
sub
|
Please substitute a halo in the molecule Cn1ncc2c(Cl)nc(C[NH+]3CCNC(=O)C3)nc21 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cn1ncc2c(Cl)nc(C[NH+]3CCNC(=O)C3)nc21
|
Cn1ncc2c(C#N)nc(C[NH+]3CCNC(=O)C3)nc21
|
nitrile
|
halo
|
ca0be832-0e15-47c1-adcf-0911ed1ced7c
|
sub
|
Please substitute a halo in the molecule CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)C(c1ccccc1)N(C)S(C)(=O)=O with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)C(c1ccccc1)N(C)S(C)(=O)=O
|
CN(Cc1nc(-c2ccc(C(=O)[OH])cc2)no1)C(=O)C(c1ccccc1)N(C)S(C)(=O)=O
|
carboxyl
|
halo
|
711e8c13-7791-40b1-b153-f8238408762c
|
sub
|
Please substitute a hydroxyl in the molecule CC1CN(C(=O)Cn2cc(C(C)O)nn2)CC(C)O1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CN(C(=O)Cn2cc(C(C)O)nn2)CC(C)O1
|
CC1CN(C(=O)Cn2cc(C(C)S)nn2)CC(C)O1
|
thiol
|
hydroxyl
|
7c90ab4c-7bec-4f4b-b5b1-305f1d81bd8f
|
sub
|
Please substitute a halo in the molecule O=C(NN=Cc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(Br)c1)c1ccc(F)cc1 with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(NN=Cc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(Br)c1)c1ccc(F)cc1
|
O=C(NN=Cc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(C(=O)[OH])c1)c1ccc(F)cc1
|
carboxyl
|
halo
|
a4373e95-b5c4-4b32-a8c7-0cb20936d568
|
sub
|
Modify the molecule Cc1c(-c2csc(NCc3ccccc3)n2)c2cc(Cl)ccc2n1Cc1ccccc1 by substituting a halo with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1c(-c2csc(NCc3ccccc3)n2)c2cc(Cl)ccc2n1Cc1ccccc1
|
Cc1c(-c2csc(NCc3ccccc3)n2)c2cc(NO)ccc2n1Cc1ccccc1
|
nitro
|
halo
|
8aa07c6b-c056-4fcb-bcfe-df85402dea27
|
sub
|
Please substitute a hydroxyl in the molecule NC(=O)c1cc(-c2ccnc(NCCc3ccc(O)cc3)c2)nc(N2CC[NH2+]CC2)c1 with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
NC(=O)c1cc(-c2ccnc(NCCc3ccc(O)cc3)c2)nc(N2CC[NH2+]CC2)c1
|
NC(=O)c1cc(-c2ccnc(NCCc3ccc(F)cc3)c2)nc(N2CC[NH2+]CC2)c1
|
halo
|
hydroxyl
|
c64954ec-a895-4348-b326-b324b0c64ff5
|
sub
|
Please substitute a hydroxyl in the molecule O=C1CC([NH2+]CC(O)COC2CCCC2)CN1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C1CC([NH2+]CC(O)COC2CCCC2)CN1
|
O=C1CC([NH2+]CC(S)COC2CCCC2)CN1
|
thiol
|
hydroxyl
|
d0d903ba-6468-425b-b172-f9aafe0f9733
|
sub
|
Please substitute a halo in the molecule COC(=O)C(C)c1ccc(-c2ccc(-c3nc(C(N)=O)c(C)nc3C)cc2)c(Cl)c1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)C(C)c1ccc(-c2ccc(-c3nc(C(N)=O)c(C)nc3C)cc2)c(Cl)c1
|
COC(=O)C(C)c1ccc(-c2ccc(-c3nc(C(N)=O)c(C)nc3C)cc2)c(C#N)c1
|
nitrile
|
halo
|
92b63beb-9a22-4a4b-8260-ecf3376fce74
|
sub
|
Please substitute a halo in the molecule Cc1cccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)C(C)C(=O)NCC(C)C)c1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)C(C)C(=O)NCC(C)C)c1
|
Cc1cccc(CN(C(=O)CN(c2ccccc2[N+](=O)[O-])S(C)(=O)=O)C(C)C(=O)NCC(C)C)c1
|
nitro
|
halo
|
26ed1174-8852-421f-a302-f5b852ef31ce
|
sub
|
Please substitute a halo in the molecule CCC1CCC(N(C)c2cnc(CCl)cn2)CC1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC1CCC(N(C)c2cnc(CCl)cn2)CC1
|
CC(=O)Cc1cnc(N(C)C2CCC(CC)CC2)cn1
|
aldehyde
|
halo
|
d8ab9af8-db55-421c-a145-16ffd2fc9871
|
sub
|
Please substitute a halo in the molecule CSC1CCC(NC(=O)c2cc(Br)cnc2NN)C1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CSC1CCC(NC(=O)c2cc(Br)cnc2NN)C1
|
CSC1CCC(NC(=O)c2cc(C#N)cnc2NN)C1
|
nitrile
|
halo
|
19aa1bce-902a-4422-bfc9-541fe3eabb87
|
sub
|
Please substitute a halo in the molecule COc1cc(Cl)c(C(=O)c2ccccc2)cc1Br with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cc(Cl)c(C(=O)c2ccccc2)cc1Br
|
COc1cc(O)c(C(=O)c2ccccc2)cc1Br
|
hydroxyl
|
halo
|
91496f14-36b4-4476-b1e0-3f36773b0783
|
sub
|
Please substitute a halo in the molecule O=C(C=Cc1ccc2c(c1)OCO2)Nc1ccc(Cl)cn1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(C=Cc1ccc2c(c1)OCO2)Nc1ccc(Cl)cn1
|
O=C(C=Cc1ccc2c(c1)OCO2)Nc1ccc(S)cn1
|
thiol
|
halo
|
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
|
622d2935-ff24-482d-a071-29037a0ce888
|
sub
|
Please substitute a halo in the molecule COC(=O)c1c(NC(=O)CSc2nnc(C(C)Oc3cc(Cl)ccc3Cl)n2C)sc2c1CCCCCC2 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)c1c(NC(=O)CSc2nnc(C(C)Oc3cc(Cl)ccc3Cl)n2C)sc2c1CCCCCC2
|
COC(=O)c1c(NC(=O)CSc2nnc(C(C)Oc3cc(S)ccc3Cl)n2C)sc2c1CCCCCC2
|
thiol
|
halo
|
e46f4c3c-ba41-4f56-837d-57d388428e6c
|
sub
|
Please substitute a halo in the molecule CN(Cc1cscn1)C(=O)c1ccc(Br)cc1[S-] with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN(Cc1cscn1)C(=O)c1ccc(Br)cc1[S-]
|
CN(Cc1cscn1)C(=O)c1ccc(O)cc1[S-]
|
hydroxyl
|
halo
|
52c495b4-041c-42e1-b518-98aeb44274f0
|
sub
|
Modify the molecule N#Cc1ccc(NCC(F)(F)CO)cc1 by substituting a hydroxyl with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#Cc1ccc(NCC(F)(F)CO)cc1
|
N#Cc1ccc(NCC(F)(F)C([N+](=O)[O-])cc1
|
nitro
|
hydroxyl
|
f6701ae0-c126-47e3-8e13-8b1413573f47
|
sub
|
Please substitute a halo in the molecule CC1CCCN1C(=O)Nc1cc(Cl)cc(C(=O)[O-])c1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CCCN1C(=O)Nc1cc(Cl)cc(C(=O)[O-])c1
|
CC1CCCN1C(=O)Nc1cc(S)cc(C(=O)[O-])c1
|
thiol
|
halo
|
2e4c2e98-c8d4-4dc2-b63c-57e01acde0cb
|
sub
|
Modify the molecule Cc1ccccc1NC(=O)c1ccc(Cl)c(NC(=O)C(C)[NH+]2CCC(C(=O)Nc3cccc(C(=O)NC(C)C)c3)CC2)c1 by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccccc1NC(=O)c1ccc(Cl)c(NC(=O)C(C)[NH+]2CCC(C(=O)Nc3cccc(C(=O)NC(C)C)c3)CC2)c1
|
CC(=O)c1ccc(C(=O)Nc2ccccc2C)cc1NC(=O)C(C)[NH+]1CCC(C(=O)Nc2cccc(C(=O)NC(C)C)c2)CC1
|
aldehyde
|
halo
|
928a9a3d-8423-4d61-9bff-191853b72c66
|
sub
|
Please substitute a halo in the molecule CCCC(C)(C)NC(=O)c1cc(N)ccc1Cl with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCC(C)(C)NC(=O)c1cc(N)ccc1Cl
|
CCCC(C)(C)NC(=O)c1cc(N)ccc1C(=O)[OH]
|
carboxyl
|
halo
|
0aca2ab2-ff4c-4d49-ba8e-fa5daa0f1cf9
|
sub
|
Please substitute a halo in the molecule CCNc1cccc(Br)c1C(=O)[O-] with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCNc1cccc(Br)c1C(=O)[O-]
|
CCNc1cccc(O)c1C(=O)[O-]
|
hydroxyl
|
halo
|
bccf4b64-84e0-461f-a9f6-863066d4d4fc
|
sub
|
Please substitute a hydroxyl in the molecule CNc1cc(C(=O)NC(Cc2ccccc2)C[NH+](C)C)cc(-c2cccc(CN3OCC(C(C)O)C3C(=O)NC3CC4CC(C3C)C4(C)C)c2OC)c1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CNc1cc(C(=O)NC(Cc2ccccc2)C[NH+](C)C)cc(-c2cccc(CN3OCC(C(C)O)C3C(=O)NC3CC4CC(C3C)C4(C)C)c2OC)c1
|
CNc1cc(C(=O)NC(Cc2ccccc2)C[NH+](C)C)cc(-c2cccc(CN3OCC(C(C)S)C3C(=O)NC3CC4CC(C3C)C4(C)C)c2OC)c1
|
thiol
|
hydroxyl
|
cb3c2759-fe66-4a56-aeec-f154e723beb3
|
sub
|
Please substitute a halo in the molecule CC1(C)CC(C)(c2cc(Cl)c([O-])c(Cl)c2)c2c1cc(Cl)c([O-])c2Cl with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1(C)CC(C)(c2cc(Cl)c([O-])c(Cl)c2)c2c1cc(Cl)c([O-])c2Cl
|
CC(=O)c1cc(C2(C)CC(C)(C)c3cc(Cl)c([O-])c(Cl)c32)cc(Cl)c1[O-]
|
aldehyde
|
halo
|
588cf2ca-c5c9-4782-91f0-a5f534fba558
|
sub
|
Please substitute a halo in the molecule Cc1ccc(-c2cnc(Br)cc2Cl)cc1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(-c2cnc(Br)cc2Cl)cc1
|
CC(=O)c1cc(Cl)c(-c2ccc(C)cc2)cn1
|
aldehyde
|
halo
|
a63cb5a1-babc-4aaf-8b4e-a5827d421b90
|
sub
|
Modify the molecule Cc1ccc(SCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)cc1C by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(SCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)cc1C
|
C(=O)c1ccc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1C
|
aldehyde
|
halo
|
b5e3b034-5783-493f-a5ce-09ae15b97977
|
sub
|
Modify the molecule CC(C)C([NH2+]C1CC(c2ccc(F)cc2)C1)C(N)=O by substituting a halo with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)C([NH2+]C1CC(c2ccc(F)cc2)C1)C(N)=O
|
CC(C)C([NH2+]C1CC(c2ccc(C(=O)O)cc2)C1)C(N)=O
|
carboxyl
|
halo
|
b260a26a-7e01-456c-9c36-87af9033cd45
|
sub
|
Please substitute a halo in the molecule CN1CC(=O)N2CC(NC(=O)CCC(=O)[O-])CC2COc2ccc(F)cc2C(=O)N(C)C(C(=O)N(C)CC[NH+](C)C)CCC1=O with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN1CC(=O)N2CC(NC(=O)CCC(=O)[O-])CC2COc2ccc(F)cc2C(=O)N(C)C(C(=O)N(C)CC[NH+](C)C)CCC1=O
|
CN1CC(=O)N2CC(NC(=O)CCC(=O)[O-])CC2COc2ccc(C#N)cc2C(=O)N(C)C(C(=O)N(C)CC[NH+](C)C)CCC1=O
|
nitrile
|
halo
|
79aec366-5b6f-43b3-8066-0c12c271dbcb
|
sub
|
Please substitute a halo in the molecule C=CCn1ncc(NC2(C[NH3+])CCCCC2C)c(Br)c1=O with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
C=CCn1ncc(NC2(C[NH3+])CCCCC2C)c(Br)c1=O
|
C=CCn1ncc(NC2(C[NH3+])CCCCC2C)c(C#N)c1=O
|
nitrile
|
halo
|
c6917067-37d6-496b-9a78-c46b2df73235
|
sub
|
Modify the molecule Cc1cc(OCC(O)C(C)(C)O)cc(C)c1-c1c(C(F)(F)F)ccc2c1CCC2Oc1ccc2c(c1)OCC2CC(=O)[O-] by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(OCC(O)C(C)(C)O)cc(C)c1-c1c(C(F)(F)F)ccc2c1CCC2Oc1ccc2c(c1)OCC2CC(=O)[O-]
|
Cc1cc(OCC(O)C(C)(C)O)cc(C)c1-c1c(C(F)(F)C#N)ccc2c1CCC2Oc1ccc2c(c1)OCC2CC(=O)[O-]
|
nitrile
|
halo
|
1f362a3f-9424-4612-9584-54eeddeb3d3c
|
sub
|
Please substitute a halo in the molecule COc1cnc([N+]2=NC(C(F)(F)F)C=C2)c2[nH]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c12 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1cnc([N+]2=NC(C(F)(F)F)C=C2)c2[nH]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c12
|
COc1cnc([N+]2=NC(C(F)(F)C#N)C=C2)c2[nH]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c12
|
nitrile
|
halo
|
8ddbb2d1-71a5-42bb-82d5-d8b5e9d1cfca
|
sub
|
Please substitute a halo in the molecule CCOC(=O)C(=Cc1ccc(Cl)cc1Oc1ccccc1)N=[N+]=[N-] with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOC(=O)C(=Cc1ccc(Cl)cc1Oc1ccccc1)N=[N+]=[N-]
|
CCOC(=O)C(=Cc1ccc(C(=O)[OH])cc1Oc1ccccc1)N=[N+]=[N-]
|
carboxyl
|
halo
|
9273cf4d-3c7b-4df0-bb77-a3735e30ef80
|
sub
|
Please substitute a hydroxyl in the molecule CCC(CC)C(=O)Nc1ccc(F)c(C#CCCO)c1 with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(CC)C(=O)Nc1ccc(F)c(C#CCCO)c1
|
CCC(CC)C(=O)Nc1ccc(F)c(C#CCCBr)c1
|
halo
|
hydroxyl
|
346b066a-3130-485b-9710-421f3aebdcd8
|
sub
|
Modify the molecule COC(=O)C(c1ccccc1)S(=O)Cc1ccc(Br)cc1F by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)C(c1ccccc1)S(=O)Cc1ccc(Br)cc1F
|
COC(=O)C(c1ccccc1)S(=O)Cc1ccc(S)cc1F
|
thiol
|
halo
|
e764b341-a0a5-4a35-88c1-0205f084f232
|
sub
|
Please substitute a halo in the molecule CCc1csc(C2CCCN(c3ncnc(N)c3Cl)C2)n1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1csc(C2CCCN(c3ncnc(N)c3Cl)C2)n1
|
CCc1csc(C2CCCN(c3ncnc(N)c3NO)C2)n1
|
nitro
|
halo
|
d6a21302-b833-4715-865c-cda33e715f6a
|
sub
|
Modify the molecule CCC1CCCCC1C(C)(O)c1ccc(F)cc1 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC1CCCCC1C(C)(O)c1ccc(F)cc1
|
CCC1CCCCC1C(C)(O)c1ccc(O)cc1
|
hydroxyl
|
halo
|
32f4d692-1866-4da2-9167-7fd7b459d2f3
|
sub
|
Modify the molecule N#CC1=C(S)NC(=O)C([n+]2ccccc2)C1c1ccc(F)c(Br)c1 by substituting a nitrile with a halo.
Please wrap the final SMILES in <smiles>...</smiles>.
|
N#CC1=C(S)NC(=O)C([n+]2ccccc2)C1c1ccc(F)c(Br)c1
|
O=C1NC(S)=C(Br)C(c2ccc(F)c(Br)c2)C1[n+]1ccccc1
|
halo
|
nitrile
|
05dc9fdf-fb8e-4d9b-b4d0-ff0953a508c1
|
sub
|
Please substitute a halo in the molecule CC1CCC(CCN2CCNCC(C(F)(F)F)C2)CC1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1CCC(CCN2CCNCC(C(F)(F)F)C2)CC1
|
CC(=O)C(F)(F)C1CNCCN(CCC2CCC(C)CC2)C1
|
aldehyde
|
halo
|
794d7281-9a24-4919-af40-5e524e8ce8b3
|
sub
|
Modify the molecule CN(Cc1ccc(F)cc1)C(=O)C(Cc1ccccc1)NC(=O)c1ccco1 by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CN(Cc1ccc(F)cc1)C(=O)C(Cc1ccccc1)NC(=O)c1ccco1
|
CN(Cc1ccc(C#N)cc1)C(=O)C(Cc1ccccc1)NC(=O)c1ccco1
|
nitrile
|
halo
|
5d6fb3ac-d3df-4f09-a9d9-ad8ef440fda7
|
sub
|
Please substitute a hydroxyl in the molecule CS(=O)(=O)CCSCc1ccccc1B(O)O with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CS(=O)(=O)CCSCc1ccccc1B(O)O
|
CC(=O)B(O)c1ccccc1CSCCS(C)(=O)=O
|
aldehyde
|
hydroxyl
|
270ad566-d12c-4f47-b69e-2537825c600b
|
sub
|
Please substitute a nitrile in the molecule CCC(CC)(CNc1c(C#N)c(C)nn1C)C(=O)[O-] with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(CC)(CNc1c(C#N)c(C)nn1C)C(=O)[O-]
|
CCC(CC)(CNc1c(C(=O)[OH])c(C)nn1C)C(=O)[O-]
|
carboxyl
|
nitrile
|
d41df9e2-34a8-4659-936d-35d50e9f88de
|
sub
|
Please substitute a halo in the molecule CCc1cc(Br)ccc1NC1CCCOCC1 with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCc1cc(Br)ccc1NC1CCCOCC1
|
CCc1cc(O)ccc1NC1CCCOCC1
|
hydroxyl
|
halo
|
941d0785-7724-497d-be3b-23fdd8e86e33
|
sub
|
Modify the molecule CC(CC(C)(N)C#N)Sc1cnn(C)c1 by substituting a nitrile with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(CC(C)(N)C#N)Sc1cnn(C)c1
|
CC(=O)C(C)(N)CC(C)Sc1cnn(C)c1
|
aldehyde
|
nitrile
|
ee6c2467-e29f-4014-96e6-7ab3ef41aaac
|
sub
|
Modify the molecule CCC(C)C(Cn1cc(C(F)(F)F)ccc1=O)[NH2+]C by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(C)C(Cn1cc(C(F)(F)F)ccc1=O)[NH2+]C
|
CCC(C)C(Cn1cc(C(O)(F)F)ccc1=O)[NH2+]C
|
hydroxyl
|
halo
|
9b3cd6d4-04a4-42e4-af89-38a61fd0d0c7
|
sub
|
Please substitute a halo in the molecule COC(=O)N1CCc2ccc(Br)cc2C1C(=O)Nc1ccc2c(c1)OCO2 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC(=O)N1CCc2ccc(Br)cc2C1C(=O)Nc1ccc2c(c1)OCO2
|
COC(=O)N1CCc2ccc([N+](=O)[O-])cc2C1C(=O)Nc1ccc2c(c1)OCO2
|
nitro
|
halo
|
a99a9987-e4e7-474d-b139-ace484755fbc
|
sub
|
Modify the molecule CC(C)CNC(=O)CCNc1cc(Br)nc(C2CC2)n1 by substituting a halo with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)CNC(=O)CCNc1cc(Br)nc(C2CC2)n1
|
CC(=O)c1cc(NCCC(=O)NCC(C)C)nc(C2CC2)n1
|
aldehyde
|
halo
|
5beae31b-44c5-4498-b377-0ce854723ff1
|
sub
|
Please substitute a hydroxyl in the molecule O=C(OS(=O)(=O)c1cc(Br)cc(Br)c1[O-])C1(O)CCC[NH2+]1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(OS(=O)(=O)c1cc(Br)cc(Br)c1[O-])C1(O)CCC[NH2+]1
|
N#CC1(C(=O)OS(=O)(=O)c2cc(Br)cc(Br)c2[O-])CCC[NH2+]1
|
nitrile
|
hydroxyl
|
c8d29052-1eca-46d2-a469-61aafcd648c9
|
sub
|
Modify the molecule CCNC(CC1CCCN(S(C)(=O)=O)C1)CC(F)(F)F by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCNC(CC1CCCN(S(C)(=O)=O)C1)CC(F)(F)F
|
CCNC(CC1CCCN(S(C)(=O)=O)C1)CC(F)(F)S
|
thiol
|
halo
|
412a9c3d-f873-4819-8c12-3a5732420feb
|
sub
|
Please substitute a hydroxyl in the molecule CC1=CC(=C2C=C(C=Cc3ccc(N=Nc4ccc(N(c5ccc(CCO)cc5)c5ccc(CCO)cc5)cc4)c(CCO)c3)C(=O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)C1=O with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC1=CC(=C2C=C(C=Cc3ccc(N=Nc4ccc(N(c5ccc(CCO)cc5)c5ccc(CCO)cc5)cc4)c(CCO)c3)C(=O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)C1=O
|
CC1=CC(=C2C=C(C=Cc3ccc(N=Nc4ccc(N(c5ccc(CCO)cc5)c5ccc(CCC(=O)[OH])cc5)cc4)c(CCO)c3)C(=O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)C1=O
|
carboxyl
|
hydroxyl
|
699dcbc8-e160-4eac-b587-9f50a2d7c612
|
sub
|
Please substitute a halo in the molecule CCCCOc1ccc(C(=O)NCCOCC(F)(F)F)cc1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCCOc1ccc(C(=O)NCCOCC(F)(F)F)cc1
|
CCCCOc1ccc(C(=O)NCCOCC(F)(F)NO)cc1
|
nitro
|
halo
|
6a6e7e9f-33f7-4033-beb0-0337791a7451
|
sub
|
Modify the molecule CC(c1ccoc1)N1C(=[NH2+])CCC(=[NH2+])N1O by substituting a hydroxyl with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(c1ccoc1)N1C(=[NH2+])CCC(=[NH2+])N1O
|
CC(c1ccoc1)N1C(=[NH2+])CCC(=[NH2+])N1S
|
thiol
|
hydroxyl
|
01b5da9a-454b-427d-98cd-a5569aed4113
|
sub
|
Modify the molecule Cc1ccc(C(=O)NCC(=O)NN=Cc2ccc(OC(=O)c3ccccc3F)cc2)cc1 by substituting a halo with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1ccc(C(=O)NCC(=O)NN=Cc2ccc(OC(=O)c3ccccc3F)cc2)cc1
|
Cc1ccc(C(=O)NCC(=O)NN=Cc2ccc(OC(=O)c3ccccc3O)cc2)cc1
|
hydroxyl
|
halo
|
1c7742c7-203c-4b26-b8a8-549a7b911180
|
sub
|
Please substitute a halo in the molecule FC(F)(F)c1cc(-c2ccon2)cc(C(F)(F)F)c1 with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
FC(F)(F)c1cc(-c2ccon2)cc(C(F)(F)F)c1
|
N#CC(F)(F)c1cc(-c2ccon2)cc(C(F)(F)F)c1
|
nitrile
|
halo
|
232909c8-f34b-4b05-aecd-b9834d34fc6b
|
sub
|
Please substitute a halo in the molecule Nc1ccc(Cl)c(Br)c1CC(=O)[O-] with a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Nc1ccc(Cl)c(Br)c1CC(=O)[O-]
|
Nc1ccc(O)c(Br)c1CC(=O)[O-]
|
hydroxyl
|
halo
|
ecf2ec4a-e1e5-4a5e-afe9-90612ebf31b0
|
sub
|
Modify the molecule COC1OC(CO)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O by substituting a hydroxyl with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COC1OC(CO)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O
|
COC1OC(CS)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O
|
thiol
|
hydroxyl
|
cc76c71a-2574-455f-bafe-1d6218d1aafe
|
sub
|
Please substitute a halo in the molecule Cc1cc(NC(=O)OCC2CCN(C(=O)OCC(C)C)CC2)nn1Cc1cc(Br)ccc1OCc1ccccc1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(NC(=O)OCC2CCN(C(=O)OCC(C)C)CC2)nn1Cc1cc(Br)ccc1OCc1ccccc1
|
Cc1cc(NC(=O)OCC2CCN(C(=O)OCC(C)C)CC2)nn1Cc1cc(S)ccc1OCc1ccccc1
|
thiol
|
halo
|
bfe5335e-44a1-44b7-9e12-e6cafc79330a
|
sub
|
Please substitute a nitrile in the molecule Cn1cc(N2CC3(CCN(C(=O)C4(C#N)CCCC4)C3)CC2=O)cn1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cn1cc(N2CC3(CCN(C(=O)C4(C#N)CCCC4)C3)CC2=O)cn1
|
CC(=O)C1(C(=O)N2CCC3(CC(=O)N(c4cnn(C)c4)C3)C2)CCCC1
|
aldehyde
|
nitrile
|
4db9a25c-0d65-4fc9-b4a8-8baf06bdd4fc
|
sub
|
Modify the molecule O=S(=O)(F)C(F)(F)C(F)(F)OC(C(F)(F)F)C(F)(F)OCC(F)(F)F by substituting a halo with a nitrile.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=S(=O)(F)C(F)(F)C(F)(F)OC(C(F)(F)F)C(F)(F)OCC(F)(F)F
|
N#CS(=O)(=O)C(F)(F)C(F)(F)OC(C(F)(F)F)C(F)(F)OCC(F)(F)F
|
nitrile
|
halo
|
2ab82a16-e71b-4f60-9cba-58314a3973c6
|
sub
|
Please substitute a halo in the molecule O=C(OO)c1cnc2cccc(Br)c2n1 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C(OO)c1cnc2cccc(Br)c2n1
|
ONc1cccc2ncc(C(=O)OO)nc12
|
nitro
|
halo
|
7cd2f4d8-f9a3-4e0c-80a8-4aacdc106b26
|
sub
|
Please substitute a halo in the molecule O=C([O-])c1sc2c(c1F)CCN(Cc1ccccc1)c1ccccc1-2 with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
O=C([O-])c1sc2c(c1F)CCN(Cc1ccccc1)c1ccccc1-2
|
ONc1c(C(=O)[O-])sc2c1CCN(Cc1ccccc1)c1ccccc1-2
|
nitro
|
halo
|
3d6eaadd-e646-4b5c-9116-10317d4a668d
|
sub
|
Please substitute a halo in the molecule CCC(=O)Nc1ccc(NC(=O)C(C)NC(=O)C2CC[NH+](CC(=O)Nc3cc(C(=O)Nc4cc(F)ccc4F)ccc3C)CC2)cc1Cl with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC(=O)Nc1ccc(NC(=O)C(C)NC(=O)C2CC[NH+](CC(=O)Nc3cc(C(=O)Nc4cc(F)ccc4F)ccc3C)CC2)cc1Cl
|
CCC(=O)Nc1ccc(NC(=O)C(C)NC(=O)C2CC[NH+](CC(=O)Nc3cc(C(=O)Nc4cc(NO)ccc4F)ccc3C)CC2)cc1Cl
|
nitro
|
halo
|
4d32e4d0-2421-46db-abae-ef4763f08284
|
sub
|
Modify the molecule COc1ccc(OCCCC(=O)N(C)Cc2ccc(C(F)(F)F)cc2)cc1 by substituting a halo with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COc1ccc(OCCCC(=O)N(C)Cc2ccc(C(F)(F)F)cc2)cc1
|
COc1ccc(OCCCC(=O)N(C)Cc2ccc(C(F)(F)S)cc2)cc1
|
thiol
|
halo
|
abf2daec-8172-4c91-afc2-370b8ceb5552
|
sub
|
Please substitute a nitrile in the molecule Cc1cc(C#N)ccc1C[NH2+]CC(O)c1ccccc1 with a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>.
|
Cc1cc(C#N)ccc1C[NH2+]CC(O)c1ccccc1
|
CC(=O)c1ccc(C[NH2+]CC(O)c2ccccc2)c(C)c1
|
aldehyde
|
nitrile
|
9bd47c73-5e60-4d0e-9e12-0d1727661c9f
|
sub
|
Please substitute a hydroxyl in the molecule CC(C)CC([NH3+])C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)[O-])C(=O)[O-])C(C)C with a carboxyl.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CC(C)CC([NH3+])C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)[O-])C(=O)[O-])C(C)C
|
CC(C)CC([NH3+])C(=O)NC(C(=O)NC(Cc1ccc(C(=O)[OH])cc1)C(=O)NC(CCC(=O)[O-])C(=O)[O-])C(C)C
|
carboxyl
|
hydroxyl
|
38213924-cd97-4717-910e-327873fcc336
|
sub
|
Please substitute a hydroxyl in the molecule CCOCC(O)COc1c(C(C)(C)C)cc(OSC(C)(C)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1C(C)(C)C with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCOCC(O)COc1c(C(C)(C)C)cc(OSC(C)(C)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1C(C)(C)C
|
CCOCC(S)COc1c(C(C)(C)C)cc(OSC(C)(C)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1C(C)(C)C
|
thiol
|
hydroxyl
|
4391e984-6a47-4fc4-a139-a896ab1c468d
|
sub
|
Please substitute a halo in the molecule COCCN1C(N)=[NH+]CC1(C)c1cc(Cl)ccc1Cl with a nitro.
Please wrap the final SMILES in <smiles>...</smiles>.
|
COCCN1C(N)=[NH+]CC1(C)c1cc(Cl)ccc1Cl
|
COCCN1C(N)=[NH+]CC1(C)c1cc(NO)ccc1Cl
|
nitro
|
halo
|
4e39d44b-57a0-4714-8288-24776e4bc547
|
sub
|
Please substitute a halo in the molecule CCC1(C)C[NH2+]C(C)C(c2cccc(Cl)c2)O1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCC1(C)C[NH2+]C(C)C(c2cccc(Cl)c2)O1
|
CCC1(C)C[NH2+]C(C)C(c2cccc(S)c2)O1
|
thiol
|
halo
|
df29885e-2031-4d66-82b0-f4fd16f6d410
|
sub
|
Please substitute a hydroxyl in the molecule CCCOc1ccc(N2C(=O)C(O)=C(c3cccc4ccccc34)C2c2cccc(OCC)c2)cc1 with a thiol.
Please wrap the final SMILES in <smiles>...</smiles>.
|
CCCOc1ccc(N2C(=O)C(O)=C(c3cccc4ccccc34)C2c2cccc(OCC)c2)cc1
|
CCCOc1ccc(N2C(=O)C(S)=C(c3cccc4ccccc34)C2c2cccc(OCC)c2)cc1
|
thiol
|
hydroxyl
|
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