prompt
stringlengths 117
244
| input_smiles
stringlengths 16
105
| output_smiles
stringlengths 4
125
| task_id
int64 101
206
| action_type
stringclasses 3
values |
|---|---|---|---|---|
Can you make molecule C[NH+]1CCC(NC(c2ncoc2-c2ccccc2)=O)CC1 less soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
C[NH+]1CCC(NC(c2ncoc2-c2ccccc2)=O)CC1
|
C[NH+]1CCC(Nc2cc(C)n(-c3ncoc3-c3ccccc3)c(=O)c2)CC1
| 202
|
replace
|
Can you make molecule c1(NC(C)=O)cccc(CN[C@H]2CC[NH+]([C@H](c3ccccc3)C)C2)c1 more soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
c1(NC(C)=O)cccc(CN[C@H]2CC[NH+]([C@H](c3ccccc3)C)C2)c1
|
c1([C@H]2C[C@](NC(C)=O)(O)ON2)cccc(CN[C@H]2CC[NH+]([C@H](c3ccccc3)C)C2)c1
| 203
|
insert
|
Can you make molecule c1([C@@H]([C@H]2CN(C)CCO2)NCC)cccc(C)c1 more soluble in water and lower permeability? The output molecule should be similar to the input molecule.
|
c1([C@@H]([C@H]2CN(C)CCO2)NCC)cccc(C)c1
|
c1([C@@H]([C@H]2CN(C)CCO2)NCCN2N3C(=O)C(C3)CC2)cccc(C)c1
| 206
|
replace
|
Can you make molecule C(=O)([C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1cccs1)Nc1ccc(OC)c(OC)c1 less soluble in water? The output molecule should be similar to the input molecule.
|
C(=O)([C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1cccs1)Nc1ccc(OC)c(OC)c1
|
C(=O)([C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1cccs1)Nc1ccc(OC)c([C@H]2[C@H](C)N(OC)CCO2)c1
| 102
|
insert
|
Can you make molecule C1(=C(NCc2ccc(OC)cc2)C)C(=O)N(c2ccc(OC)cc2)N=C1C more soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
C1(=C(NCc2ccc(OC)cc2)C)C(=O)N(c2ccc(OC)cc2)N=C1C
|
C1(=CC/[NH+]=C(\N)N=C(NCc2ccc(OC)cc2)C)C(=O)N(c2ccc(OC)cc2)N=C1C
| 203
|
insert
|
Can you make molecule [C@@H]1(C(=O)OCC)C(=O)N=C(N2CCCCC2)N[C@H]1c1ccco1 lower permeability? The output molecule should be similar to the input molecule.
|
[C@@H]1(C(=O)OCC)C(=O)N=C(N2CCCCC2)N[C@H]1c1ccco1
|
[C@@H]1(C(=O)OCC)C(=O)N=C(N2CCCCC2)N[C@H]1N1CCc2nc(-c3ccco3)nc(C)c2C1
| 106
|
insert
|
Can you make molecule [C@H](C)(CS(C)(=O)=O)[NH2+][C@@H](c1cccnc1)C(C)C less soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
[C@H](C)(CS(C)(=O)=O)[NH2+][C@@H](c1cccnc1)C(C)C
|
[C@H](C)(CS(C)(=O)=O)CC/C(C)=N\NC(=S)N[NH2+][C@@H](c1cccnc1)C(C)C
| 204
|
insert
|
Can you make molecule Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)/N=C(\[O-])[C@H](C)OCC(C)C with more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)/N=C(\[O-])[C@H](C)OCC(C)C
|
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)/N=C(\[O-])[C@H](C)c1nc(NN)nc(OCC(C)C)c1
| 108
|
insert
|
Can you make molecule c1(NC(=O)NCC(=O)NC(C)(C)C)cnn(CC(F)F)c1 more soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
c1(NC(=O)NCC(=O)NC(C)(C)C)cnn(CC(F)F)c1
|
c1(N2CCC[C@](NC(=O)NCC(=O)NC(C)(C)C)(O)C2)cnn(CC(F)F)c1
| 201
|
insert
|
Can you make molecule [C@@H]1(c2onc([C@@H](CC)C)n2)CCCN(C(C2CCCC2)=O)C1 less like a drug? The output molecule should be similar to the input molecule.
|
[C@@H]1(c2onc([C@@H](CC)C)n2)CCCN(C(C2CCCC2)=O)C1
|
[C@@H]1(c2onc([C@@H](CC)C)n2)CCCN(C(=O)c2ccc3ncc(C4CCCC4)c(=O)n3n2)C1
| 104
|
insert
|
Can you make molecule c1(NCCCOC)nc(-c2ccccc2)nc2nc(-c3ccccc3)oc12 lower permeability? The output molecule should be similar to the input molecule.
|
c1(NCCCOC)nc(-c2ccccc2)nc2nc(-c3ccccc3)oc12
|
c1(Nn2c(C)nc(CCCOC)c2)nc(-c2ccccc2)nc2nc(-c3ccccc3)oc12
| 106
|
insert
|
Can you make molecule Cc1ccc2c(CC(=O)NCC[NH+]3CCOCC3)cc(=O)oc2c1 less soluble in water? The output molecule should be similar to the input molecule.
|
Cc1ccc2c(CC(=O)NCC[NH+]3CCOCC3)cc(=O)oc2c1
|
Cc1ccc2c(CC(=O)NC3CC([NH+]4CCOCC4)C3)cc(=O)oc2c1
| 102
|
replace
|
Can you make molecule c1(C(N(CCCC=C)C)=O)cc(-c2csc(C)n2)c[nH]1 less soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
c1(C(N(CCCC=C)C)=O)cc(-c2csc(C)n2)c[nH]1
|
c1(C(=O)CC[C@@](N(CCCC=C)C)(C)C#N)cc(-c2csc(C)n2)c[nH]1
| 202
|
insert
|
Can you make molecule S(=O)(=O)(c1ccc(C(=O)N[C@@H]2CCCC[C@@H]2C)cc1)NC(C)C less soluble in water? The output molecule should be similar to the input molecule.
|
S(=O)(=O)(c1ccc(C(=O)N[C@@H]2CCCC[C@@H]2C)cc1)NC(C)C
|
S(=O)(=O)(c1ccc(C(=O)c2cnc3ccc(N[C@@H]4CCCC[C@@H]4C)nn3c2=O)cc1)NC(C)C
| 102
|
insert
|
Can you make molecule O=[N+]([O-])c1ccc2nc(O[C@H]3CCC[NH2+]C3)cnc2c1 less like a drug? The output molecule should be similar to the input molecule.
|
O=[N+]([O-])c1ccc2nc(O[C@H]3CCC[NH2+]C3)cnc2c1
|
O=[N+]([O-])c1ccc2nc(-c3cc(O[C@H]4CCC[NH2+]C4)c(F)cc3Cl)cnc2c1
| 104
|
insert
|
Can you make molecule n1(CC[NH+]([C@@H]2C[C@@H](OCC)C23CCCC3)C)c(=O)oc2cccnc12 more soluble in water? The output molecule should be similar to the input molecule.
|
n1(CC[NH+]([C@@H]2C[C@@H](OCC)C23CCCC3)C)c(=O)oc2cccnc12
|
n1(-c2[nH+]n(CC[NH+]([C@@H]3C[C@@H](OCC)C34CCCC4)C)c(N)c2C)c(=O)oc2cccnc12
| 101
|
insert
|
Can you make molecule c1(OC)ccc(OC)c(NC(=O)Nc2cc(N3CCN(Cc4ccccc4)CC3)ncn2)c1 more soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
c1(OC)ccc(OC)c(NC(=O)Nc2cc(N3CCN(Cc4ccccc4)CC3)ncn2)c1
|
c1(OC)ccc(OC)c(NC(=O)Nc2cc(N3CCN(Cn4[nH+]c(-c5ccccc5)c(C)c4N)CC3)ncn2)c1
| 201
|
insert
|
Can you make molecule C(=O)(C1=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1C)OC1CCC(C)CC1 less like a drug? The output molecule should be similar to the input molecule.
|
C(=O)(C1=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1C)OC1CCC(C)CC1
|
C(=O)(C1=NC2=C(C(=O)C[C@@H](c3ccc(I)cc3)C2)[C@H]1C)OC1CCC(C)CC1
| 104
|
replace
|
Can you make molecule Cc1ccc([N+](=O)[O-])cc1NCC(=O)N[C@](C)(C#N)C1CC1 with more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
Cc1ccc([N+](=O)[O-])cc1NCC(=O)N[C@](C)(C#N)C1CC1
|
Cc1ccc([N+](=O)[O-])cc1NCC(=O)N[C@](C)(C#N)NC1=NCC(=O)N1
| 108
|
replace
|
Can you make molecule CN1CCO[C@@H]2CN(Cc3ccc(C#N)o3)C[C@H]12 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
CN1CCO[C@@H]2CN(Cc3ccc(C#N)o3)C[C@H]12
|
CN1CCO[C@@H]2CN(Cc3ncnc(N)n3)C[C@H]12
| 107
|
replace
|
Can you make molecule c1(OC)cccc([C@H]2C[NH2+]CC[NH+]2C)c1 less soluble in water? The output molecule should be similar to the input molecule.
|
c1(OC)cccc([C@H]2C[NH2+]CC[NH+]2C)c1
|
c1([C@H]2[C@H](C)N(OC)CCO2)cccc([C@H]2C[NH2+]CC[NH+]2C)c1
| 102
|
insert
|
Can you make molecule c1(SC)nncn1/N=C\c1cc(Cl)ccc1F more soluble in water and lower permeability? The output molecule should be similar to the input molecule.
|
c1(SC)nncn1/N=C\c1cc(Cl)ccc1F
|
c1(S(C)(=O)=O)nncn1/N=C\c1cc(Cl)ccc1F
| 206
|
replace
|
Can you make molecule c1(C(=O)OC)cc(-c2ccc(F)cc2)nc2cc(-c3ccccc3)nn12 more soluble in water? The output molecule should be similar to the input molecule.
|
c1(C(=O)OC)cc(-c2ccc(F)cc2)nc2cc(-c3ccccc3)nn12
|
c1(C(=O)OC)cc(-c2ccc(F)cc2)nc2cc(CC/[NH+]=C(\N)Nc3ccccc3)nn12
| 101
|
insert
|
Can you make molecule c1(N(C)C)nc(-c2ccc(S(C)(=O)=O)cc2)c2c(n1)CCCC2 more soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
c1(N(C)C)nc(-c2ccc(S(C)(=O)=O)cc2)c2c(n1)CCCC2
|
c1(N(C)C)nc(-c2nc(NN)nc(-c3ccc(S(C)(=O)=O)cc3)c2)c2c(n1)CCCC2
| 201
|
insert
|
Can you make molecule Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1cnc(-c2ccccc2)s1 lower permeability? The output molecule should be similar to the input molecule.
|
Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1cnc(-c2ccccc2)s1
|
Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1cnc(-c2nnc(-c3ccccc3)n(N)c2=O)s1
| 106
|
insert
|
Can you make molecule c1(CC(N2CCN(CC(=O)NCCC)CC2)=O)c(C)nn(-c2ccccc2)c1C with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
c1(CC(N2CCN(CC(=O)NCCC)CC2)=O)c(C)nn(-c2ccccc2)c1C
|
c1(CC(c2nn3c(c2)CN(CC(=O)NCCC)CCC3)=O)c(C)nn(-c2ccccc2)c1C
| 107
|
replace
|
Can you make molecule Cc1ncccc1NCc1ccc(O)cc1 less soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
Cc1ncccc1NCc1ccc(O)cc1
|
Cc1ncccc1Nc1coc2ccc(O)c(Cc3ccc(O)cc3)c12
| 202
|
insert
|
Can you make molecule c1(C(=O)N(c2ccncc2)C[C@@H]2CCCO2)cc2c(F)cccc2[nH]1 with more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
c1(C(=O)N(c2ccncc2)C[C@@H]2CCCO2)cc2c(F)cccc2[nH]1
|
c1(C(=O)N(c2ccncc2)C[C@@H]2N[C@H]([C@@H]3CCCO3)ON2)cc2c(F)cccc2[nH]1
| 108
|
insert
|
Can you make molecule c1(O[C@@H](C)C(N2CCC(Cc3ccccc3)CC2)=O)cccc(Cl)c1 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
c1(O[C@@H](C)C(N2CCC(Cc3ccccc3)CC2)=O)cccc(Cl)c1
|
c1(O[C@@H](C)C(N2CCC(Cc3nc4c(c(C)n3)CN(c3ccccc3)CC4)CC2)=O)cccc(Cl)c1
| 107
|
insert
|
Can you make molecule Cc1cc(C(=O)NNC(=O)c2cc(Br)cn2C)cc(F)c1 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
Cc1cc(C(=O)NNC(=O)c2cc(Br)cn2C)cc(F)c1
|
Cc1cc(CS(=O)(=O)c2nnc(-c3cc(Br)cn3C)s2)cc(F)c1
| 107
|
replace
|
Can you make molecule c1(SCC)ccc([C@H](C)NC(=O)NCc2ncoc2C)cc1 less soluble in water? The output molecule should be similar to the input molecule.
|
c1(SCC)ccc([C@H](C)NC(=O)NCc2ncoc2C)cc1
|
c1(SCC)ccc([C@H](C)Nc2c(C)n(C)n(NCc3ncoc3C)c2=O)cc1
| 102
|
replace
|
Can you make molecule c1(-c2ccc(C)s2)cc(O)c2c(c1)CN(C(=O)[C@@H](C)[NH3+])CCO2 more soluble in water? The output molecule should be similar to the input molecule.
|
c1(-c2ccc(C)s2)cc(O)c2c(c1)CN(C(=O)[C@@H](C)[NH3+])CCO2
|
c1(-c2cc(C)c(C)nn2)cc(O)c2c(c1)CN(C(=O)[C@@H](C)[NH3+])CCO2
| 101
|
replace
|
Can you make molecule CC(=O)[C@@](C)(Cl)Cc1ccc(Cl)cc1 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
CC(=O)[C@@](C)(Cl)Cc1ccc(Cl)cc1
|
CC(=O)[C@@](C)(Cl)Cc1nc(C)n(-c2ccc(Cl)cc2)c1
| 107
|
insert
|
Can you make molecule C1(C(C)C)(CNC(=O)N(C[C@H](C)O)C)CC1 more soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
C1(C(C)C)(CNC(=O)N(C[C@H](C)O)C)CC1
|
C1(C(C)C)(CNC(=O)N(N/C(=[NH+]\CC)NC)C)CC1
| 203
|
replace
|
Can you make molecule n1(CC(=O)NCc2cccc(C(F)(F)F)c2)ccccc1=O more soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
n1(CC(=O)NCc2cccc(C(F)(F)F)c2)ccccc1=O
|
n1(CC(=O)NCc2cccc(CS(=O)(=O)C(F)F)c2)ccccc1=O
| 201
|
replace
|
Can you make molecule Cc1ccc(NC(=O)CN(C(=O)Cc2c(C)noc2C)C)cc1 more soluble in water? The output molecule should be similar to the input molecule.
|
Cc1ccc(NC(=O)CN(C(=O)Cc2c(C)noc2C)C)cc1
|
Cc1ccc(C(=O)[C@@H](N)CNC(=O)CN(C(=O)Cc2c(C)noc2C)C)cc1
| 101
|
insert
|
Can you make molecule Cc1ccc(CNC(=O)N[C@H](C)CN2CCOCC2)n1C with more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
Cc1ccc(CNC(=O)N[C@H](C)CN2CCOCC2)n1C
|
Cc1ccc(CC/[NH+]=C(\N)NCNC(=O)N[C@H](C)CN2CCOCC2)n1C
| 108
|
insert
|
Can you make molecule N#Cc1cnn2c1N[C@@H](c1ccccc1)C[C@@H]2C(F)F more soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
N#Cc1cnn2c1N[C@@H](c1ccccc1)C[C@@H]2C(F)F
|
N#Cc1cnn2c1N[C@@H]([C@H]1N[C@@H](c3ccccc3)NO1)C[C@@H]2C(F)F
| 203
|
insert
|
Can you make molecule C[C@@H]1CCc2sc(C(N3CC[S@@](=O)C(C)(C)C3)=O)cc2C1 less soluble in water? The output molecule should be similar to the input molecule.
|
C[C@@H]1CCc2sc(C(N3CC[S@@](=O)C(C)(C)C3)=O)cc2C1
|
C[C@@H]1CCc2sc(C(=O)[C@H]3CN(N4CC[S@@](=O)C(C)(C)C4)[C@H](C)CC3)cc2C1
| 102
|
insert
|
Can you make molecule O=S(=O)(c1ccccc1Br)NCc1ccc(Cl)cc1Cl more soluble in water? The output molecule should be similar to the input molecule.
|
O=S(=O)(c1ccccc1Br)NCc1ccc(Cl)cc1Cl
|
O=S(=O)(c1ccccc1Br)C(=O)[C@@H](N)CNCc1ccc(Cl)cc1Cl
| 101
|
insert
|
Can you make molecule Cc1ccc(C(=O)N[C@H]2CCC[NH2+][C@H]2C)cc1F less like a drug? The output molecule should be similar to the input molecule.
|
Cc1ccc(C(=O)N[C@H]2CCC[NH2+][C@H]2C)cc1F
|
Cc1ccc(ONC(C(=O)N[C@H]2CCC[NH2+][C@H]2C)=O)cc1F
| 104
|
replace
|
Can you make molecule CC1([C@H]([NH3+])Cc2cccs2)CCCC1 less soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
CC1([C@H]([NH3+])Cc2cccs2)CCCC1
|
CC1(n2cnc3c([C@H]([NH3+])Cc4cccs4)nsc3c2=O)CCCC1
| 202
|
insert
|
Can you make molecule c1(CC)ccsc1-c1cnc(C[NH3+])o1 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
c1(CC)ccsc1-c1cnc(C[NH3+])o1
|
c1(CC)ccsc1-c1cnc(-c2cnc3ccc(C[NH3+])nn3c2=O)o1
| 107
|
insert
|
Can you make molecule c1(NC(=O)NC[C@H](C(=O)OC)C)cccc(SC(F)F)c1 more soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
c1(NC(=O)NC[C@H](C(=O)OC)C)cccc(SC(F)F)c1
|
c1(NC(=O)NCC(NNC(=O)OC)=O)cccc(SC(F)F)c1
| 203
|
replace
|
Can you make molecule Cc1cc(C)c2c(n1)oc1c(N3CC[NH+](CC(N)=O)CC3)ncnc21 more soluble in water and higher permeability? The output molecule should be similar to the input molecule.
|
Cc1cc(C)c2c(n1)oc1c(N3CC[NH+](CC(N)=O)CC3)ncnc21
|
Cc1ccc2nnc(N3CC[NH+](CC(N)=O)CC3)nc2c1
| 205
|
replace
|
Can you make molecule [NH+]1(C[C@H](COC)O)CCC(C)(C)C1 less soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
[NH+]1(C[C@H](COC)O)CCC(C)(C)C1
|
[NH+]1(C[C@H](CC(=O)/N=c2/sccn2OC)O)CCC(C)(C)C1
| 202
|
insert
|
Can you make molecule N1([C@H](C)CC(N2CCC(C(=O)[O-])CC2)=O)C(=O)c2ccccc2C1=O with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
N1([C@H](C)CC(N2CCC(C(=O)[O-])CC2)=O)C(=O)c2ccccc2C1=O
|
N1(C([C@@H](C)N(C)ON2CCC(C(=O)[O-])CC2)=O)C(=O)c2ccccc2C1=O
| 107
|
replace
|
Can you make molecule C12(CCOC[C@H](C[NH+]3CCC(C)CC3)O)CC3CC(CC(C3)C1)C2 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
C12(CCOC[C@H](C[NH+]3CCC(C)CC3)O)CC3CC(CC(C3)C1)C2
|
C12(SC3=NCCN3OC[C@H](C[NH+]3CCC(C)CC3)O)CC3CC(CC(C3)C1)C2
| 107
|
replace
|
Can you make molecule N([C@H]1CCCc2ccccc21)C(COC(c1c(C)nc(C)s1)=O)=O lower permeability? The output molecule should be similar to the input molecule.
|
N([C@H]1CCCc2ccccc21)C(COC(c1c(C)nc(C)s1)=O)=O
|
N([C@H]1CCCc2ccccc21)C(CN1CCc2nc(OC(c3c(C)nc(C)s3)=O)nc(C)c2C1)=O
| 106
|
insert
|
Can you make molecule N1(S(=O)(=O)C2CC2)CCC([NH2+]Cc2ccncc2)CC1 with more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
N1(S(=O)(=O)C2CC2)CCC([NH2+]Cc2ccncc2)CC1
|
N1(C(=O)SC2=[NH+]CCN2)CCC([NH2+]Cc2ccncc2)CC1
| 108
|
replace
|
Can you make molecule Cc1ncccc1NC(=O)C(=O)NCC[NH+](C)C(C)C more soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
Cc1ncccc1NC(=O)C(=O)NCC[NH+](C)C(C)C
|
Cc1ncccc1NNC(NNC(NC(=O)C(=O)NCC[NH+](C)C(C)C)=S)=S
| 203
|
insert
|
Can you make molecule c1([C@@H]2[C@H](C(=O)NCCC(=O)NC(C)C)C2)cccc2ccccc12 less soluble in water? The output molecule should be similar to the input molecule.
|
c1([C@@H]2[C@H](C(=O)NCCC(=O)NC(C)C)C2)cccc2ccccc12
|
c1([C@@H]2[C@H](C(=O)C(=O)/N=c3/sccn3NCCC(=O)NC(C)C)C2)cccc2ccccc12
| 102
|
insert
|
Can you make molecule [NH+]1(CCC)CCC(N(C)C(=O)NC[C@H]2CCCN(c3ncccn3)C2)CC1 with more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
[NH+]1(CCC)CCC(N(C)C(=O)NC[C@H]2CCCN(c3ncccn3)C2)CC1
|
[NH+]1(CCC(CO)CO)CCC(N(C)C(=O)NC[C@H]2CCCN(c3ncccn3)C2)CC1
| 108
|
replace
|
Can you make molecule Cc1nc2[nH]n(C)c(=O)c2c(C)c1CC(=O)Nc1cncc2ccccc12 less soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
Cc1nc2[nH]n(C)c(=O)c2c(C)c1CC(=O)Nc1cncc2ccccc12
|
Cc1nc2[nH]n(C)c(=O)c2c(C)c1CC(=O)Nn1/c(=N\C(c2cncc3ccccc23)=O)scc1
| 202
|
insert
|
Can you make molecule c1(C(=O)Nc2ccc(NC(C)=O)cc2)ccc2c(c1)Cc1ccccc1-2 more soluble in water and higher permeability? The output molecule should be similar to the input molecule.
|
c1(C(=O)Nc2ccc(NC(C)=O)cc2)ccc2c(c1)Cc1ccccc1-2
|
c1([NH+]2CCC=C(CNc3ccc(NC(C)=O)cc3)C2)ccc2c(c1)Cc1ccccc1-2
| 205
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replace
|
Can you make molecule n1(CC)nc(C)cc1C(=O)Nc1nc(-c2ccco2)cs1 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
n1(CC)nc(C)cc1C(=O)Nc1nc(-c2ccco2)cs1
|
n1(CC)nc(C)cc1CC(SNc1nc(-c2ccco2)cs1)=O
| 107
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replace
|
Can you make molecule [C@H]1(CCOC(C)C)CCCCN1C(=O)NC1CCC([NH+]2CCCCC2)CC1 less soluble in water? The output molecule should be similar to the input molecule.
|
[C@H]1(CCOC(C)C)CCCCN1C(=O)NC1CCC([NH+]2CCCCC2)CC1
|
[C@H]1(CCOCCCCCl)CCCCN1C(=O)NC1CCC([NH+]2CCCCC2)CC1
| 102
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replace
|
Can you make molecule c1(SCC(=O)N(C(C)C)C(C)C)ncnc2sc3c(c12)CC[C@H](C)C3 more soluble in water and higher permeability? The output molecule should be similar to the input molecule.
|
c1(SCC(=O)N(C(C)C)C(C)C)ncnc2sc3c(c12)CC[C@H](C)C3
|
c1(SC2CC[NH+](CN(C(C)C)C(C)C)CC2)ncnc2sc3c(c12)CC[C@H](C)C3
| 205
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replace
|
Can you make molecule Cc1ccc(C(F)(F)F)cc1C=CC(=O)[O-] less soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
Cc1ccc(C(F)(F)F)cc1C=CC(=O)[O-]
|
Cc1ccc(SC(=S)N2CCC(C)CC2)cc1C=CC(=O)[O-]
| 202
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replace
|
Can you make molecule [C@@H]1([NH+](CCC)CCC)CCC[C@H]([NH2+]C)C1 less soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
[C@@H]1([NH+](CCC)CCC)CCC[C@H]([NH2+]C)C1
|
[C@@H]1([NH+](CCC)c2coc3ccc(O)c(CCC)c23)CCC[C@H]([NH2+]C)C1
| 202
|
insert
|
Can you make molecule c1(OC)cccc([C@H]2CCCN2C(=O)Nc2ccc(N3CCCC3=O)cc2)c1 less soluble in water? The output molecule should be similar to the input molecule.
|
c1(OC)cccc([C@H]2CCCN2C(=O)Nc2ccc(N3CCCC3=O)cc2)c1
|
c1(OC)cccc([C@H]2CCCN2C[C@@H](Cl)CCC(=O)Nc2ccc(N3CCCC3=O)cc2)c1
| 102
|
insert
|
Can you make molecule c1(C(C)C)cc(C(=O)N(C)CCOc2ccccc2)on1 less soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
c1(C(C)C)cc(C(=O)N(C)CCOc2ccccc2)on1
|
c1(C(C)C)cc(C(=O)N(C)CCOC(NNc2c(C)c(Cl)ccc2)=O)on1
| 204
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replace
|
Can you make molecule C[C@@H]1CCc2sc(C(N3CC[S@@](=O)C(C)(C)C3)=O)cc2C1 with more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
C[C@@H]1CCc2sc(C(N3CC[S@@](=O)C(C)(C)C3)=O)cc2C1
|
C[C@@H]1CCc2sc(C(=O)c3cc(N4CC[S@@](=O)C(C)(C)C4)nc(NN)n3)cc2C1
| 108
|
insert
|
Can you make molecule Cc1nc(C(=O)Nc2ccc(COC(C)(C)C)cc2)ccc1C#N with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
Cc1nc(C(=O)Nc2ccc(COC(C)(C)C)cc2)ccc1C#N
|
Cc1nc(C(=O)Nc2ccc(N3CCc4nc(COC(C)(C)C)nc(C)c4C3)cc2)ccc1C#N
| 107
|
insert
|
Can you make molecule Cc1ccc(-n2nc(-c3ccc(F)cc3)cc2C(=O)[O-])c(C)c1 lower permeability? The output molecule should be similar to the input molecule.
|
Cc1ccc(-n2nc(-c3ccc(F)cc3)cc2C(=O)[O-])c(C)c1
|
Cc1ccc(-n2nc(-c3ccc(F)cc3)cc2N2CCc3nc(C(=O)[O-])nc(C)c3C2)c(C)c1
| 106
|
insert
|
Can you make molecule O=[N+]([O-])c1c(Oc2cccc3cccnc23)ncnc1Nc1ccc(F)c(F)c1 lower permeability? The output molecule should be similar to the input molecule.
|
O=[N+]([O-])c1c(Oc2cccc3cccnc23)ncnc1Nc1ccc(F)c(F)c1
|
O=[N+]([O-])c1c(Oc2cccc3cccnc23)ncnc1NCNc1ccc(F)c(F)c1
| 106
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replace
|
Can you make molecule c1(C[C@H](c2ncccn2)[NH3+])ccc(O)cc1 more soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
c1(C[C@H](c2ncccn2)[NH3+])ccc(O)cc1
|
c1(C[C@@H]([NH3+])c2cc(-c3ncccn3)nc(NN)n2)ccc(O)cc1
| 203
|
insert
|
Can you make molecule c1(C[NH+]2CCC([C@@H](O)C(F)(F)F)CC2)c(Cl)nc2ccccn12 more soluble in water? The output molecule should be similar to the input molecule.
|
c1(C[NH+]2CCC([C@@H](O)C(F)(F)F)CC2)c(Cl)nc2ccccn12
|
c1(C[NH+]2CCC([C@@H](N)C(N)=O)CC2)c(Cl)nc2ccccn12
| 101
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replace
|
Can you make molecule c1(N2CCC(C)CC2)ccc([N+](=O)[O-])cc1C(=O)NO[C@H]1CCCCO1 less soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
c1(N2CCC(C)CC2)ccc([N+](=O)[O-])cc1C(=O)NO[C@H]1CCCCO1
|
c1(N2CCC(C)CC2)ccc([N+](=O)[O-])cc1C(=O)NOC1SCSCS1
| 202
|
replace
|
Can you make molecule Cc1oc2cc3oc(=O)c(CCC(N4CCc5ccccc5C4)=O)c(C)c3cc2c1C with more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
Cc1oc2cc3oc(=O)c(CCC(N4CCc5ccccc5C4)=O)c(C)c3cc2c1C
|
Cc1oc2cc3oc(=O)c(CCC(C4Nc5ccccc5N4)=O)c(C)c3cc2c1C
| 108
|
replace
|
Can you make molecule c1(OC)ccc([C@@H](C2CCOCC2)[NH2+]Cc2cc[nH]n2)cc1 more soluble in water? The output molecule should be similar to the input molecule.
|
c1(OC)ccc([C@@H](C2CCOCC2)[NH2+]Cc2cc[nH]n2)cc1
|
c1(OC)ccc(N2CCC[C@]([C@@H](C3CCOCC3)[NH2+]Cc3cc[nH]n3)(O)C2)cc1
| 101
|
insert
|
Can you make molecule c1(C[NH+]([C@@H](C)Cc2cccs2)C)ccc(Br)s1 more soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
c1(C[NH+]([C@@H](C)Cc2cccs2)C)ccc(Br)s1
|
c1(CN/C(=[NH+]\CCC[C@@H](C)Cc2cccs2)N)ccc(Br)s1
| 203
|
replace
|
Can you make molecule [NH+]1(CCC(=O)NCc2cn3c(n2)SCC3)Cc2ccccc2O[C@H](c2ccccc2)C1 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
[NH+]1(CCC(=O)NCc2cn3c(n2)SCC3)Cc2ccccc2O[C@H](c2ccccc2)C1
|
[NH+]1(N2CCN(NC(=O)NCc3cn4c(n3)SCC4)CC2)Cc2ccccc2O[C@H](c2ccccc2)C1
| 107
|
replace
|
Can you make molecule [C@H]1([C@@H](c2[nH]cc[nH+]2)[NH2+]CCC)CCOC2(CCSCC2)C1 more soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
[C@H]1([C@@H](c2[nH]cc[nH+]2)[NH2+]CCC)CCOC2(CCSCC2)C1
|
[C@H]1([C@@H](c2[nH]cc[nH+]2)c2[nH+]n([NH2+]CCC)c(N)c2C)CCOC2(CCSCC2)C1
| 201
|
insert
|
Can you make molecule Cc1ccc(NC(=O)C(=O)NCC2CCN(c3cc[nH+]cc3)CC2)cn1 less like a drug? The output molecule should be similar to the input molecule.
|
Cc1ccc(NC(=O)C(=O)NCC2CCN(c3cc[nH+]cc3)CC2)cn1
|
Cc1ccc(Nn2c(C)nc(C(=O)C(=O)NCC3CCN(c4cc[nH+]cc4)CC3)c2)cn1
| 104
|
insert
|
Can you make molecule N1(CCCC)C(=O)[C@@H]2[C@H](CCC(=O)[O-])N[C@]3(C(=O)Nc4c(CC)cccc43)[C@@H]2C1=O less soluble in water? The output molecule should be similar to the input molecule.
|
N1(CCCC)C(=O)[C@@H]2[C@H](CCC(=O)[O-])N[C@]3(C(=O)Nc4c(CC)cccc43)[C@@H]2C1=O
|
N1([C@@H](CCCC)C)C(=O)[C@@H]2[C@H](CCC(=O)[O-])N[C@]3(C(=O)Nc4c(CC)cccc43)[C@@H]2C1=O
| 102
|
replace
|
Can you make molecule c1(NC(N2CC[C@H](C[NH+](CCC)C)C2)=O)cc(NC(C)=O)ccc1C less soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
c1(NC(N2CC[C@H](C[NH+](CCC)C)C2)=O)cc(NC(C)=O)ccc1C
|
c1(NC(N2CC[C@H](Cc3[nH]nc(CCC)c3C#N)C2)=O)cc(NC(C)=O)ccc1C
| 202
|
replace
|
Can you make molecule n1(CCOC)nc(C)c(NC(N2CCC[C@H]2c2cccc(C)c2)=O)c1C less like a drug? The output molecule should be similar to the input molecule.
|
n1(CCOC)nc(C)c(NC(N2CCC[C@H]2c2cccc(C)c2)=O)c1C
|
n1(CCOC)nc(C)c(NC(N2CCC[C@H]2c2ccc(I)cc2)=O)c1C
| 104
|
replace
|
Can you make molecule C[NH+]1CC[C@@H](NC(=O)NCCS(C)(=O)=O)[C@@H]1c1ccc(Cl)cc1 with more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
C[NH+]1CC[C@@H](NC(=O)NCCS(C)(=O)=O)[C@@H]1c1ccc(Cl)cc1
|
C[NH+]1CC[C@@H](NC(=O)NCCS(C)(=O)=O)[C@@H]1CC/[NH+]=C(\N)Nc1ccc(Cl)cc1
| 108
|
insert
|
Can you make molecule c1(OC)cc([C@@H]2CC(=O)Nc3c2cnn3Cc2cccnc2)cc2c1OCO2 more like a drug? The output molecule should be similar to the input molecule.
|
c1(OC)cc([C@@H]2CC(=O)Nc3c2cnn3Cc2cccnc2)cc2c1OCO2
|
c1(OC)cc([C@@H]2CC(=O)Nc3c2cnn3CN2CCC2)cc2c1OCO2
| 103
|
replace
|
Can you make molecule N1(CCOC)CCN(C(=O)N[C@@H]2CCN(c3ccc(Cl)c(F)c3)C2)CC1=O less like a drug? The output molecule should be similar to the input molecule.
|
N1(CCOC)CCN(C(=O)N[C@@H]2CCN(c3ccc(Cl)c(F)c3)C2)CC1=O
|
N1(CCOC)CCN(N2C[C@H](C(=O)N[C@@H]3CCN(c4ccc(Cl)c(F)c4)C3)CC[C@H]2C)CC1=O
| 104
|
insert
|
Can you make molecule c1(OC)ccc(NC(C2CCN(S(C)(=O)=O)CC2)=O)c(OC)c1 more soluble in water and higher permeability? The output molecule should be similar to the input molecule.
|
c1(OC)ccc(NC(C2CCN(S(C)(=O)=O)CC2)=O)c(OC)c1
|
c1(OC)ccc(NC[NH+](C)CC2CCN(S(C)(=O)=O)CC2)c(OC)c1
| 205
|
replace
|
Can you make molecule c1(CC[NH2+][C@H](C)CCc2ccccc2F)nc2cc(F)ccc2n1C less soluble in water? The output molecule should be similar to the input molecule.
|
c1(CC[NH2+][C@H](C)CCc2ccccc2F)nc2cc(F)ccc2n1C
|
c1(CC[C@H](C)[NH2+][C@H](C)CCc2ccccc2F)nc2cc(F)ccc2n1C
| 102
|
replace
|
Can you make molecule C[C@@]1(O)[C@@](C)(O)[C@@](C)(Oc2c[nH]c3ccc(Br)c(Cl)c23)O[C@H](CO)[C@@]1(C)O more like a drug? The output molecule should be similar to the input molecule.
|
C[C@@]1(O)[C@@](C)(O)[C@@](C)(Oc2c[nH]c3ccc(Br)c(Cl)c23)O[C@H](CO)[C@@]1(C)O
|
C[C@@]1(O)[C@@](C)(O)[C@@](C)(Oc2c[nH+]cc3ccccc23)O[C@H](CO)[C@@]1(C)O
| 103
|
replace
|
Can you make molecule Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)N1CCCCCC1 less soluble in water? The output molecule should be similar to the input molecule.
|
Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)N1CCCCCC1
|
Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)C1CCCCC1
| 102
|
replace
|
Can you make molecule c1(C(=O)NCc2c(OC)cccc2)cc2sccc2n1Cc1cccc(F)c1 more soluble in water? The output molecule should be similar to the input molecule.
|
c1(C(=O)NCc2c(OC)cccc2)cc2sccc2n1Cc1cccc(F)c1
|
c1(OC)ccccc1CNC(=O)Cc1cccc(F)c1
| 101
|
delete
|
Can you make molecule c1(NC(=O)C2=Cc3ccccc3OC2)cccc(S(=O)(=O)/N=C2/CCCN2)c1 less like a drug? The output molecule should be similar to the input molecule.
|
c1(NC(=O)C2=Cc3ccccc3OC2)cccc(S(=O)(=O)/N=C2/CCCN2)c1
|
c1(-c2cnc3ccc(NC(=O)C4=Cc5ccccc5OC4)nn3c2=O)cccc(S(=O)(=O)/N=C2/CCCN2)c1
| 104
|
insert
|
Can you make molecule Cc1ccc(C)c(S(=O)(=O)N(C2CC2)Cc2ccc(F)cc2)c1 lower permeability? The output molecule should be similar to the input molecule.
|
Cc1ccc(C)c(S(=O)(=O)N(C2CC2)Cc2ccc(F)cc2)c1
|
Cc1ccc(C)c(S(=O)(=O)N(C2N=CC=N2)Cc2ccc(F)cc2)c1
| 106
|
replace
|
Can you make molecule c1(OCC)ccccc1-c1cccc(C(=O)N(CCC(F)(F)F)C)c1 less soluble in water? The output molecule should be similar to the input molecule.
|
c1(OCC)ccccc1-c1cccc(C(=O)N(CCC(F)(F)F)C)c1
|
c1(OCC)ccccc1-c1cccc(C(=O)c2cc(C)n(N(CCC(F)(F)F)C)c2C)c1
| 102
|
insert
|
Can you make molecule c1(CCC(=O)Nc2cccc(NC(C)=O)c2)c(C)[nH]c(=S)[nH]c1=O less soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
c1(CCC(=O)Nc2cccc(NC(C)=O)c2)c(C)[nH]c(=S)[nH]c1=O
|
c1(CCC(=O)Nc2cccc(NC(NNC(C(CC)CC)=O)=O)c2)c(C)[nH]c(=S)[nH]c1=O
| 204
|
replace
|
Can you make molecule c1(C[C@@H](C)[NH3+])cccc(Br)c1OCc1cccc(O)c1 more soluble in water? The output molecule should be similar to the input molecule.
|
c1(C[C@@H](C)[NH3+])cccc(Br)c1OCc1cccc(O)c1
|
c1(C[C@@H](C)[NH3+])cccc(Br)c1NS(NCc1cccc(O)c1)(=O)=O
| 101
|
replace
|
Can you make molecule O=C1C[C@@H](C(=O)N2CCOc3ccc(Cl)cc3C2)c2cc(F)ccc2N1 more soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
O=C1C[C@@H](C(=O)N2CCOc3ccc(Cl)cc3C2)c2cc(F)ccc2N1
|
O=C1C[C@@H](C(=O)NC(=S)NNC(=S)NN2CCOc3ccc(Cl)cc3C2)c2cc(F)ccc2N1
| 203
|
insert
|
Can you make molecule c1(OC)ccc([C@@H]2C(C#N)=C(N)Oc3cc(C)n(CCN4CCOCC4)c(=O)c32)cc1OC more soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
c1(OC)ccc([C@@H]2C(C#N)=C(N)Oc3cc(C)n(CCN4CCOCC4)c(=O)c32)cc1OC
|
c1(OC)ccc([C@@H]2C(C#N)=C(N)Oc3cc(C)n(CCNC4=NN[C@H](N5CCOCC5)S4)c(=O)c32)cc1OC
| 201
|
insert
|
Can you make molecule C(=O)(C1=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1C)OC1CCC(C)CC1 less soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
C(=O)(C1=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1C)OC1CCC(C)CC1
|
C(=O)(C1=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1C)CC(=O)NNc1ccccc1C1CCC(C)CC1
| 204
|
replace
|
Can you make molecule c1(NC(=O)OCC)ccc(NC(=O)Nc2cc(C)on2)cc1 lower permeability? The output molecule should be similar to the input molecule.
|
c1(NC(=O)OCC)ccc(NC(=O)Nc2cc(C)on2)cc1
|
c1(NC(=O)OCC)ccc(Nc2nnc(C(=O)Nc3cc(C)on3)c(=O)n2N)cc1
| 106
|
insert
|
Can you make molecule CN1C[C@H](NC(=O)C=Cc2cnc(C(C)(C)C)s2)CCC1=O less soluble in water? The output molecule should be similar to the input molecule.
|
CN1C[C@H](NC(=O)C=Cc2cnc(C(C)(C)C)s2)CCC1=O
|
CN1C[C@H](NC(=O)C=Cc2cnc(C(C)(C)CC(C)(C)C)s2)CCC1=O
| 102
|
replace
|
Can you make molecule c1(C2(C(=O)OCC(=O)NC(=O)NCCC)CCCC2)ccc(Cl)cc1 more soluble in water and higher permeability? The output molecule should be similar to the input molecule.
|
c1(C2(C(=O)OCC(=O)NC(=O)NCCC)CCCC2)ccc(Cl)cc1
|
c1(C2(C(=O)OCC(=O)NN3CCN(NCCC)CC3)CCCC2)ccc(Cl)cc1
| 205
|
replace
|
Can you make molecule c1([C@@H](C2CC2)NC(=O)Cc2cccs2)ccc(Cl)cc1 more soluble in water? The output molecule should be similar to the input molecule.
|
c1([C@@H](C2CC2)NC(=O)Cc2cccs2)ccc(Cl)cc1
|
c1(N2[C@@H](NC(=O)Cc3cccs3)CN(C3CC3)CC2)ccc(Cl)cc1
| 101
|
replace
|
Can you make molecule c1(CN(C)Cc2ccc(C(C)C)cc2)cc(=O)n(C)c(=O)n1C with more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
c1(CN(C)Cc2ccc(C(C)C)cc2)cc(=O)n(C)c(=O)n1C
|
c1(CN(C)CNC2=NN[C@H](c3ccc(C(C)C)cc3)S2)cc(=O)n(C)c(=O)n1C
| 108
|
insert
|
Can you make molecule [C@]1(CCCOC)(C(=O)[O-])CCCN(C(c2sccc2C)=O)C1 less like a drug? The output molecule should be similar to the input molecule.
|
[C@]1(CCCOC)(C(=O)[O-])CCCN(C(c2sccc2C)=O)C1
|
[C@]1(CCCOC)(c2nnc(C(=O)[O-])n(N)c2=O)CCCN(C(c2sccc2C)=O)C1
| 104
|
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