prompt
stringlengths 115
239
| completion
stringlengths 12
105
| input_smiles
stringlengths 14
103
| output_smiles
stringlengths 12
105
| task_id
int64 101
206
| winner_action
dict |
|---|---|---|---|---|---|
Can you make molecule CCC[C@@H](C(=O)Nc1ccc(C)nc1C)/C(N)=N/O lower permeability? The output molecule should be similar to the input molecule.
|
CCC[C@@H](C(=O)Nc1ccc(C)nc1C=O)/C(N)=N/O
|
CCC[C@@H](C(=O)Nc1ccc(C)nc1C)/C(N)=N/O
|
CCC[C@@H](C(=O)Nc1ccc(C)nc1C=O)/C(N)=N/O
| 106
|
{
"fragment_index": 0,
"new_substring": "c1&ccc(C)nc1C=O",
"old_substring": "c13ccc(C)nc1C"
}
|
Can you make molecule C[C@H](NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)c1ccc(N2CCOCC2)cc1 more soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
C[C@H](NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)c1cc(N)c(N2CCOCC2)c(N)c1
|
C[C@H](NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)c1ccc(N2CCOCC2)cc1
|
C[C@H](NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)c1cc(N)c(N2CCOCC2)c(N)c1
| 203
|
{
"fragment_index": 0,
"new_substring": "c1&cc(N)c&c(N)c1",
"old_substring": "c18ccc6cc1"
}
|
Can you make molecule Cc1nc2c(s1)[C@H]([NH+](C)Cc1cccn1C)CCC2 with more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
Cc1nc2c(s1)[C@H]([NH+](C)Cc1cc(NN)ccn1)CCC2
|
Cc1nc2c(s1)[C@H]([NH+](C)Cc1cccn1C)CCC2
|
Cc1nc2c(s1)[C@H]([NH+](C)Cc1cc(NN)ccn1)CCC2
| 108
|
{
"fragment_index": 0,
"new_substring": "c1&cc(NN)ccn1",
"old_substring": "c14cccn1C"
}
|
Can you make molecule C[C@H](NC(=O)[C@H]1CCCN1S(C)(=O)=O)c1ccc2c(c1)OCO2 with more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
CS(=O)(=O)N1CCC[C@@H]1C(=O)NN/C=[NH+]/Cc1ccc2c(c1)OCO2
|
C[C@H](NC(=O)[C@H]1CCCN1S(C)(=O)=O)c1ccc2c(c1)OCO2
|
CS(=O)(=O)N1CCC[C@@H]1C(=O)NN/C=[NH+]/Cc1ccc2c(c1)OCO2
| 108
|
{
"fragment_index": 0,
"new_substring": "C(\\N&)=[NH+]/C&",
"old_substring": "C[C@H]47"
}
|
Can you make molecule CCC[NH2+][C@H](Cc1nn(C)c2ccccc12)c1ncc[nH]1 less soluble in water? The output molecule should be similar to the input molecule.
|
C=CCCCC[NH2+][C@H](Cc1nn(C)c2ccccc12)c1ncc[nH]1
|
CCC[NH2+][C@H](Cc1nn(C)c2ccccc12)c1ncc[nH]1
|
C=CCCCC[NH2+][C@H](Cc1nn(C)c2ccccc12)c1ncc[nH]1
| 102
|
{
"fragment_index": 0,
"new_substring": "C=CCCCC&",
"old_substring": "CCC3"
}
|
Can you make molecule Cc1[nH]c2ccccc2c1C(=O)Nc1ccn(-c2ncccc2Cl)n1 lower permeability? The output molecule should be similar to the input molecule.
|
Cc1[nH]c2ccccc2c1S(=O)(=O)CCNc1ccn(-c2ncccc2Cl)n1
|
Cc1[nH]c2ccccc2c1C(=O)Nc1ccn(-c2ncccc2Cl)n1
|
Cc1[nH]c2ccccc2c1S(=O)(=O)CCNc1ccn(-c2ncccc2Cl)n1
| 106
|
{
"fragment_index": 0,
"new_substring": "C&CS&(=O)=O",
"old_substring": "C35=O"
}
|
Can you make molecule C[C@H]1CN(c2cc3c(cc2Br)C(=O)C(=O)N3)C[C@H](C)S1 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
C[C@H]1NN=C(Sc2cc3c(cc2Br)C(=O)C(=O)N3)N1C
|
C[C@H]1CN(c2cc3c(cc2Br)C(=O)C(=O)N3)C[C@H](C)S1
|
C[C@H]1NN=C(Sc2cc3c(cc2Br)C(=O)C(=O)N3)N1C
| 107
|
{
"fragment_index": 0,
"new_substring": "S&C1=NN[C@H](C)N1C",
"old_substring": "C[C@H]1CN4C[C@H](C)S1"
}
|
Can you make molecule CCCn1c(SCn2cc([N+](=O)[O-])cn2)nnc1-c1csc(C)c1 with more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
Cc1cc(-c2nnc(SCn3cc([N+](=O)[O-])cn3)n2C(C)(CO)CO)cs1
|
CCCn1c(SCn2cc([N+](=O)[O-])cn2)nnc1-c1csc(C)c1
|
Cc1cc(-c2nnc(SCn3cc([N+](=O)[O-])cn3)n2C(C)(CO)CO)cs1
| 108
|
{
"fragment_index": 0,
"new_substring": "CC&(CO)CO",
"old_substring": "CCC3"
}
|
Can you make molecule CC(C)(C)c1ccc(C(=O)N/N=C/c2ccc3c(c2)OCO3)cc1 less soluble in water? The output molecule should be similar to the input molecule.
|
CC(C)(C)c1cccc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c1Cl
|
CC(C)(C)c1ccc(C(=O)N/N=C/c2ccc3c(c2)OCO3)cc1
|
CC(C)(C)c1cccc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c1Cl
| 102
|
{
"fragment_index": 0,
"new_substring": "c1&cccc&c1Cl",
"old_substring": "c15ccc4cc1"
}
|
Can you make molecule C[NH+](C)C[C@H](Cc1ccccc1)NC(=O)Cc1cccc2ccccc12 more soluble in water? The output molecule should be similar to the input molecule.
|
C[NH+](C)C[C@H](Cc1ccccc1)NC(=O)NNC(=O)c1cccc2ccccc12
|
C[NH+](C)C[C@H](Cc1ccccc1)NC(=O)Cc1cccc2ccccc12
|
C[NH+](C)C[C@H](Cc1ccccc1)NC(=O)NNC(=O)c1cccc2ccccc12
| 101
|
{
"fragment_index": 0,
"new_substring": "C&(=O)NNC&=O",
"old_substring": "C3(=O)C7"
}
|
Can you make molecule COc1cccnc1N(C)C(=O)C[C@H](C)Cc1ccc(Cl)cc1 more like a drug? The output molecule should be similar to the input molecule.
|
COc1cccnc1N(C)C(=O)[C@H](N)Cc1ccc(Cl)cc1
|
COc1cccnc1N(C)C(=O)C[C@H](C)Cc1ccc(Cl)cc1
|
COc1cccnc1N(C)C(=O)[C@H](N)Cc1ccc(Cl)cc1
| 103
|
{
"fragment_index": 0,
"new_substring": "C&(=O)[C@H](N)C&",
"old_substring": "C2(=O)C[C@H](C)C5"
}
|
Can you make molecule C[C@@H]1C[C@H](C)C[NH+](C[C@@H](O)CO[C@@H]2CCC[C@H]2C)C1 higher permeability? The output molecule should be similar to the input molecule.
|
C[C@@H]1C[C@H](C)C[NH+](CC[C@H](Br)CO[C@@H]2CCC[C@H]2C)C1
|
C[C@@H]1C[C@H](C)C[NH+](C[C@@H](O)CO[C@@H]2CCC[C@H]2C)C1
|
C[C@@H]1C[C@H](C)C[NH+](CC[C@H](Br)CO[C@@H]2CCC[C@H]2C)C1
| 105
|
{
"fragment_index": 0,
"new_substring": "C&C[C@H](Br)C&",
"old_substring": "C5[C@@H](O)C3"
}
|
Can you make molecule CCN(CCc1nc2ccc(OC)cc2[nH]1)C(=O)[C@@H]1CC(=O)N(C2CC2)C1 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
CCN(C(=O)CCC(=O)c1nc2ccc(OC)cc2[nH]1)C(=O)[C@@H]1CC(=O)N(C2CC2)C1
|
CCN(CCc1nc2ccc(OC)cc2[nH]1)C(=O)[C@@H]1CC(=O)N(C2CC2)C1
|
CCN(C(=O)CCC(=O)c1nc2ccc(OC)cc2[nH]1)C(=O)[C@@H]1CC(=O)N(C2CC2)C1
| 107
|
{
"fragment_index": 0,
"new_substring": "O=C&CCC&=O",
"old_substring": "C6C8"
}
|
Can you make molecule COc1ncnc(N2CC[NH2+][C@H](C)C2)c1[N+](=O)[O-] with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
COc1ncnc(N2CCOC[C@@H](O)C2)c1[N+](=O)[O-]
|
COc1ncnc(N2CC[NH2+][C@H](C)C2)c1[N+](=O)[O-]
|
COc1ncnc(N2CCOC[C@@H](O)C2)c1[N+](=O)[O-]
| 107
|
{
"fragment_index": 0,
"new_substring": "N1&CCOC[C@@]&(O)C1",
"old_substring": "N14CC[NH2+][C@H](C)C1"
}
|
Can you make molecule COc1ccc(-n2nnnc2S[C@@H](C)C(=O)c2cc(C)c(C)cc2C)cc1 more soluble in water? The output molecule should be similar to the input molecule.
|
COc1ccc(-n2nnnc2S[C@H]2SC(=N)N(c3cc(C)c(C)cc3C)C2=O)cc1
|
COc1ccc(-n2nnnc2S[C@@H](C)C(=O)c2cc(C)c(C)cc2C)cc1
|
COc1ccc(-n2nnnc2S[C@H]2SC(=N)N(c3cc(C)c(C)cc3C)C2=O)cc1
| 101
|
{
"fragment_index": 0,
"new_substring": "[C@H]1&SC(=N)N&C1=O",
"old_substring": "[C@H]4(C)C5=O"
}
|
Can you make molecule COc1ccc(OC)c([C@@H](O)Cc2[nH+]ccn2C)c1 more soluble in water and higher permeability? The output molecule should be similar to the input molecule.
|
COc1ccc(OC)c([C@@H](O)C[NH+]2CC2)c1
|
COc1ccc(OC)c([C@@H](O)Cc2[nH+]ccn2C)c1
|
COc1ccc(OC)c([C@@H](O)C[NH+]2CC2)c1
| 205
|
{
"fragment_index": 0,
"new_substring": "[NH+]1&CC1",
"old_substring": "c15[nH+]ccn1C"
}
|
Can you make molecule CCC(=O)Nc1cccc(-c2noc([C@H]3CCCN(C(=O)c4ccc(F)cc4)C3)n2)c1 more soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
CCC(=O)Nc1cccc(-c2noc([C@H]3C[C@@](O)(C(=O)c4ccc(F)cc4)ON3)n2)c1
|
CCC(=O)Nc1cccc(-c2noc([C@H]3CCCN(C(=O)c4ccc(F)cc4)C3)n2)c1
|
CCC(=O)Nc1cccc(-c2noc([C@H]3C[C@@](O)(C(=O)c4ccc(F)cc4)ON3)n2)c1
| 203
|
{
"fragment_index": 0,
"new_substring": "[C@H]1&C[C@]&(O)ON1",
"old_substring": "[C@H]19CCCN6C1"
}
|
Can you make molecule CCOc1c(OC)cc(C[NH+]2CCNC(=O)[C@@H]2CC)cc1OC more soluble in water and lower permeability? The output molecule should be similar to the input molecule.
|
CCC(=O)C(=O)NOc1c(OC)cc(C[NH+]2CCNC(=O)[C@@H]2CC)cc1OC
|
CCOc1c(OC)cc(C[NH+]2CCNC(=O)[C@@H]2CC)cc1OC
|
CCC(=O)C(=O)NOc1c(OC)cc(C[NH+]2CCNC(=O)[C@@H]2CC)cc1OC
| 206
|
{
"fragment_index": 0,
"new_substring": "C&(=O)C(=O)NO&",
"old_substring": "O34"
}
|
Can you make molecule [NH3+][C@H](CO)c1ccc(N2CCOCC2)c(Cl)c1Cl more soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
[NH3+][C@H](CO)c1ccc(NC2=[NH+]CCC2)c(Cl)c1Cl
|
[NH3+][C@H](CO)c1ccc(N2CCOCC2)c(Cl)c1Cl
|
[NH3+][C@H](CO)c1ccc(NC2=[NH+]CCC2)c(Cl)c1Cl
| 203
|
{
"fragment_index": 0,
"new_substring": "N&C1=[NH+]CCC1",
"old_substring": "N13CCOCC1"
}
|
Can you make molecule COc1ccc([C@H]([NH2+]Cc2cc[nH]n2)C2CCOCC2)cc1 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
COc1ccc([C@H]([NH2+]Cc2cc[nH]n2)C2(C)COC(=O)OC2)cc1
|
COc1ccc([C@H]([NH2+]Cc2cc[nH]n2)C2CCOCC2)cc1
|
COc1ccc([C@H]([NH2+]Cc2cc[nH]n2)C2(C)COC(=O)OC2)cc1
| 107
|
{
"fragment_index": 0,
"new_substring": "C1&(C)COC(=O)OC1",
"old_substring": "C17CCOCC1"
}
|
Can you make molecule Cc1cc(CC(=O)Nc2ccc(OC(F)F)c3ncccc23)no1 more like a drug? The output molecule should be similar to the input molecule.
|
CC1CC(CC(=O)Nc2ccc(OC(F)F)c3ncccc23)C1
|
Cc1cc(CC(=O)Nc2ccc(OC(F)F)c3ncccc23)no1
|
CC1CC(CC(=O)Nc2ccc(OC(F)F)c3ncccc23)C1
| 103
|
{
"fragment_index": 0,
"new_substring": "CC1CC&C1",
"old_substring": "Cc1cc7no1"
}
|
Can you make molecule CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(C(=O)c2cccc(F)c2)CC1 with more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC1=NCN(C(=O)c2cccc(F)c2)CN1
|
CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(C(=O)c2cccc(F)c2)CC1
|
CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC1=NCN(C(=O)c2cccc(F)c2)CN1
| 108
|
{
"fragment_index": 0,
"new_substring": "N&C1=NCN&CN1",
"old_substring": "N14CCN5CC1"
}
|
Can you make molecule O=C(CCc1nc2ccccc2[nH]1)NCCC(=O)N[C@@H]1CCS(=O)(=O)C1 lower permeability? The output molecule should be similar to the input molecule.
|
C[C@H](NC(=O)CCc1nc2ccccc2[nH]1)C(=O)NON[C@@H]1CCS(=O)(=O)C1
|
O=C(CCc1nc2ccccc2[nH]1)NCCC(=O)N[C@@H]1CCS(=O)(=O)C1
|
C[C@H](NC(=O)CCc1nc2ccccc2[nH]1)C(=O)NON[C@@H]1CCS(=O)(=O)C1
| 106
|
{
"fragment_index": 0,
"new_substring": "C[C@H]&C(=O)NO&",
"old_substring": "C5CC4=O"
}
|
Can you make molecule O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1ccccc1F with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1nc2ccccn2c1F
|
O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1ccccc1F
|
O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1nc2ccccn2c1F
| 107
|
{
"fragment_index": 0,
"new_substring": "c1&nc2ccccn2c1F",
"old_substring": "c14ccccc1F"
}
|
Can you make molecule COc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c(OC)c1 more soluble in water? The output molecule should be similar to the input molecule.
|
COc1ccc(NC(=O)[C@@]2(C)CN(S(C)(=O)=O)CCO2)c(OC)c1
|
COc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c(OC)c1
|
COc1ccc(NC(=O)[C@@]2(C)CN(S(C)(=O)=O)CCO2)c(OC)c1
| 101
|
{
"fragment_index": 0,
"new_substring": "C[C@]1&CN&CCO1",
"old_substring": "C18CCN6CC1"
}
|
Can you make molecule C=CCN1C(=O)C(=Cc2ccccc2F)S/C1=N\S(=O)(=O)c1cccs1 more like a drug? The output molecule should be similar to the input molecule.
|
C=CCN1C(=O)C(=N[C@H]2CCCc3occc32)S/C1=N\S(=O)(=O)c1cccs1
|
C=CCN1C(=O)C(=Cc2ccccc2F)S/C1=N\S(=O)(=O)c1cccs1
|
C=CCN1C(=O)C(=N[C@H]2CCCc3occc32)S/C1=N\S(=O)(=O)c1cccs1
| 103
|
{
"fragment_index": 0,
"new_substring": "N&[C@H]1CCCc2occc21",
"old_substring": "C=3c1ccccc1F"
}
|
Can you make molecule COc1cc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3ncnn32)ccc1OC(C)C more soluble in water? The output molecule should be similar to the input molecule.
|
CC(=O)NOc1cc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3ncnn32)ccc1OC(C)C
|
COc1cc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3ncnn32)ccc1OC(C)C
|
CC(=O)NOc1cc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3ncnn32)ccc1OC(C)C
| 101
|
{
"fragment_index": 0,
"new_substring": "CC(=O)NO&",
"old_substring": "CO6"
}
|
Can you make molecule CC[C@@H](Sc1nncn1C)C(=O)Nc1nnc(C(C)C)s1 less soluble in water? The output molecule should be similar to the input molecule.
|
CCCC(C)(C)c1nnc(NC(=O)[C@@H](CC)Sc2nncn2C)s1
|
CC[C@@H](Sc1nncn1C)C(=O)Nc1nnc(C(C)C)s1
|
CCCC(C)(C)c1nnc(NC(=O)[C@@H](CC)Sc2nncn2C)s1
| 102
|
{
"fragment_index": 0,
"new_substring": "CCCC&(C)C",
"old_substring": "C5(C)C"
}
|
Can you make molecule CCN(C(=O)Cn1nc2n(c1=O)CCCCC2)[C@H]1CCS(=O)(=O)C1 higher permeability? The output molecule should be similar to the input molecule.
|
CCN(C(=O)Cn1nc2n(c1=O)CCCCC2)[C@H]1OC1(C)C
|
CCN(C(=O)Cn1nc2n(c1=O)CCCCC2)[C@H]1CCS(=O)(=O)C1
|
CCN(C(=O)Cn1nc2n(c1=O)CCCCC2)[C@H]1OC1(C)C
| 105
|
{
"fragment_index": 0,
"new_substring": "[C@H]1&OC1(C)C",
"old_substring": "[C@H]15CCS(=O)(=O)C1"
}
|
Can you make molecule CC[NH2+][C@@H](Cc1ccc(Cl)s1)[C@@H]1C[NH+]2CCN1CC2 less soluble in water? The output molecule should be similar to the input molecule.
|
SCCCC[NH2+][C@@H](Cc1ccc(Cl)s1)[C@@H]1C[NH+]2CCN1CC2
|
CC[NH2+][C@@H](Cc1ccc(Cl)s1)[C@@H]1C[NH+]2CCN1CC2
|
SCCCC[NH2+][C@@H](Cc1ccc(Cl)s1)[C@@H]1C[NH+]2CCN1CC2
| 102
|
{
"fragment_index": 0,
"new_substring": "C&CCCS",
"old_substring": "CC3"
}
|
Can you make molecule Cn1nncc1C[NH+](CC1CCCCC1)C1CC1 higher permeability? The output molecule should be similar to the input molecule.
|
Cn1ncc(Br)c1C[NH+](CC1CCCCC1)C1CC1
|
Cn1nncc1C[NH+](CC1CCCCC1)C1CC1
|
Cn1ncc(Br)c1C[NH+](CC1CCCCC1)C1CC1
| 105
|
{
"fragment_index": 0,
"new_substring": "Cn1ncc(Br)c1&",
"old_substring": "Cn1nncc15"
}
|
Can you make molecule C=CCn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3C)n(C)c1=O less soluble in water? The output molecule should be similar to the input molecule.
|
C=C(Cl)Cn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3C)n(C)c1=O
|
C=CCn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3C)n(C)c1=O
|
C=C(Cl)Cn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3C)n(C)c1=O
| 102
|
{
"fragment_index": 0,
"new_substring": "C=C(Cl)C&",
"old_substring": "C=CC4"
}
|
Can you make molecule Cc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCCC4)ccc32)c(Cl)c1 higher permeability? The output molecule should be similar to the input molecule.
|
Cc1ccc(N[C@]2(F)CCN(n3c(=O)oc4cc(S(=O)(=O)N5CCCCC5)ccc43)C2)c(Cl)c1
|
Cc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCCC4)ccc32)c(Cl)c1
|
Cc1ccc(N[C@]2(F)CCN(n3c(=O)oc4cc(S(=O)(=O)N5CCCCC5)ccc43)C2)c(Cl)c1
| 105
|
{
"fragment_index": 0,
"new_substring": "[C@@]1&(F)CCN&C1",
"old_substring": "C5(=O)C8"
}
|
Can you make molecule COc1cccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)c3cccc(Br)c3)CC2)c1 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
COc1cc(Cc2c(C)nc(C)nc2N2CCN(C(=O)c3cccc(Br)c3)CC2)cc(O)c1O
|
COc1cccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)c3cccc(Br)c3)CC2)c1
|
COc1cc(Cc2c(C)nc(C)nc2N2CCN(C(=O)c3cccc(Br)c3)CC2)cc(O)c1O
| 107
|
{
"fragment_index": 0,
"new_substring": "c1&cc&cc(O)c1O",
"old_substring": "c15cccc8c1"
}
|
Can you make molecule [O-][n+]1c2c([n+]([O-])c3cc(N4CCCC4)c(F)cc31)CCC2 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
O=C1CSCC(=O)N1c1cc2c(cc1F)[n+]([O-])c1c([n+]2[O-])CCC1
|
[O-][n+]1c2c([n+]([O-])c3cc(N4CCCC4)c(F)cc31)CCC2
|
O=C1CSCC(=O)N1c1cc2c(cc1F)[n+]([O-])c1c([n+]2[O-])CCC1
| 107
|
{
"fragment_index": 0,
"new_substring": "N1&C(=O)CSCC1=O",
"old_substring": "N15CCCC1"
}
|
Can you make molecule Cc1ccc(-c2nnc([C@@H](C)Nc3ccc(N4CCCC4)c(F)c3)o2)cc1 with more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
Cc1ccc(-c2nnc([C@@H](C)Nc3ccc([NH+]4CCC(N)CC4)c(F)c3)o2)cc1
|
Cc1ccc(-c2nnc([C@@H](C)Nc3ccc(N4CCCC4)c(F)c3)o2)cc1
|
Cc1ccc(-c2nnc([C@@H](C)Nc3ccc([NH+]4CCC(N)CC4)c(F)c3)o2)cc1
| 108
|
{
"fragment_index": 0,
"new_substring": "[NH+]1&CCC(N)CC1",
"old_substring": "N17CCCC1"
}
|
Can you make molecule COc1cccc(Nc2nnc(S[C@H]3Cc4ccccc4[C@H]3O)s2)c1 less like a drug? The output molecule should be similar to the input molecule.
|
CONC(=O)c1cccc(Nc2nnc(S[C@H]3Cc4ccccc4[C@H]3O)s2)c1
|
COc1cccc(Nc2nnc(S[C@H]3Cc4ccccc4[C@H]3O)s2)c1
|
CONC(=O)c1cccc(Nc2nnc(S[C@H]3Cc4ccccc4[C@H]3O)s2)c1
| 104
|
{
"fragment_index": 0,
"new_substring": "CONC&=O",
"old_substring": "CO5"
}
|
Can you make molecule CO[C@]1(C)C[C@H](N(C)C(=O)c2ccc3c(c2)C(=O)NC3=O)C1(C)C with more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
CO[C@]1(C)C[C@H](N(C)C(=O)NNc2nc(-c3ccc4c(c3)C(=O)NC4=O)no2)C1(C)C
|
CO[C@]1(C)C[C@H](N(C)C(=O)c2ccc3c(c2)C(=O)NC3=O)C1(C)C
|
CO[C@]1(C)C[C@H](N(C)C(=O)NNc2nc(-c3ccc4c(c3)C(=O)NC4=O)no2)C1(C)C
| 108
|
{
"fragment_index": 0,
"new_substring": "C&(=O)NNc1nc&no1",
"old_substring": "C47=O"
}
|
Can you make molecule C[C@@H](C(=O)N(C)C)[NH+](CC(=O)[O-])C(C)(C)C more like a drug? The output molecule should be similar to the input molecule.
|
C[C@@H](C(=O)N1CCC(C)(C)C1)[NH+](CC(=O)[O-])C(C)(C)C
|
C[C@@H](C(=O)N(C)C)[NH+](CC(=O)[O-])C(C)(C)C
|
C[C@@H](C(=O)N1CCC(C)(C)C1)[NH+](CC(=O)[O-])C(C)(C)C
| 103
|
{
"fragment_index": 0,
"new_substring": "N1&CCC(C)(C)C1",
"old_substring": "N1(C)C"
}
|
Can you make molecule C#CCNCC(=O)NC[C@@H](C)CO more soluble in water and lower permeability? The output molecule should be similar to the input molecule.
|
C#CCNC1=NCN(CNNC[C@@H](C)CO)CC1=O
|
C#CCNCC(=O)NC[C@@H](C)CO
|
C#CCNC1=NCN(CNNC[C@@H](C)CO)CC1=O
| 206
|
{
"fragment_index": 0,
"new_substring": "N&C1=NCN&CN1",
"old_substring": "N23"
}
|
Can you make molecule CCCn1cc(NC(=O)c2cc3nc(-c4ccccc4)cc(-c4ccccc4)n3n2)cn1 with more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
CCCc1cc(NC(=O)c2cc3nc(-c4ccccc4)cc(-c4ccccc4)n3n2)nc(NN)n1
|
CCCn1cc(NC(=O)c2cc3nc(-c4ccccc4)cc(-c4ccccc4)n3n2)cn1
|
CCCc1cc(NC(=O)c2cc3nc(-c4ccccc4)cc(-c4ccccc4)n3n2)nc(NN)n1
| 108
|
{
"fragment_index": 0,
"new_substring": "NNc1nc&cc&n1",
"old_substring": "n18cc6cn1"
}
|
Can you make molecule COc1ccc(F)cc1NC(=O)C(=O)NCc1cc(Br)cs1 more soluble in water? The output molecule should be similar to the input molecule.
|
COc1ccc(F)cc1NC(=O)C(=O)NCc1ncc(Br)s1
|
COc1ccc(F)cc1NC(=O)C(=O)NCc1cc(Br)cs1
|
COc1ccc(F)cc1NC(=O)C(=O)NCc1ncc(Br)s1
| 101
|
{
"fragment_index": 0,
"new_substring": "c1&ncc(Br)s1",
"old_substring": "c17cc(Br)cs1"
}
|
Can you make molecule Cc1cc(OC(=O)Cc2cccs2)cc2c1C(=O)C(=Cc1ccccn1)O2 more like a drug? The output molecule should be similar to the input molecule.
|
Cc1cc(OC(=O)N2CCCCN2C(=O)c2cccs2)cc2c1C(=O)C(=Cc1ccccn1)O2
|
Cc1cc(OC(=O)Cc2cccs2)cc2c1C(=O)C(=Cc1ccccn1)O2
|
Cc1cc(OC(=O)N2CCCCN2C(=O)c2cccs2)cc2c1C(=O)C(=Cc1ccccn1)O2
| 103
|
{
"fragment_index": 0,
"new_substring": "C&(=O)N1CCCCN1C&=O",
"old_substring": "C3(=O)C6"
}
|
Can you make molecule Cn1cnnc1C[NH+]1CC[C@]2(CCCN(C3CCCC3)C2=O)C1 more soluble in water and higher permeability? The output molecule should be similar to the input molecule.
|
CC1C[NH+](C[NH+]2CC[C@]3(CCCN(C4CCCC4)C3=O)C2)C1
|
Cn1cnnc1C[NH+]1CC[C@]2(CCCN(C3CCCC3)C2=O)C1
|
CC1C[NH+](C[NH+]2CC[C@]3(CCCN(C4CCCC4)C3=O)C2)C1
| 205
|
{
"fragment_index": 0,
"new_substring": "CC1C[NH+]&C1",
"old_substring": "Cn1cnnc15"
}
|
Can you make molecule CC[C@@H](C)C(=O)Nc1cccc(CNC(=O)C(=O)Nc2cncc(C)c2)c1 with more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
CC[C@@H](C)C(=O)Nc1cccc(CNC(=O)C(=O)NNC(=O)Nc2cncc(C)c2)c1
|
CC[C@@H](C)C(=O)Nc1cccc(CNC(=O)C(=O)Nc2cncc(C)c2)c1
|
CC[C@@H](C)C(=O)Nc1cccc(CNC(=O)C(=O)NNC(=O)Nc2cncc(C)c2)c1
| 108
|
{
"fragment_index": 0,
"new_substring": "C&(=O)C(=O)NNC&=O",
"old_substring": "C4(=O)C5=O"
}
|
Can you make molecule O=C(NC[C@@H]1CCC[NH+](CC2=c3ccccc3=[NH+]C2)C1)[C@H]1NN=C2C=CC=C[C@H]21 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
O=C(CNC[C@@H]1CCC[NH+](CC2=c3ccccc3=[NH+]C2)C1)C(=O)[C@H]1NN=C2C=CC=C[C@H]21
|
O=C(NC[C@@H]1CCC[NH+](CC2=c3ccccc3=[NH+]C2)C1)[C@H]1NN=C2C=CC=C[C@H]21
|
O=C(CNC[C@@H]1CCC[NH+](CC2=c3ccccc3=[NH+]C2)C1)C(=O)[C@H]1NN=C2C=CC=C[C@H]21
| 107
|
{
"fragment_index": 0,
"new_substring": "O=C(C&)C&=O",
"old_substring": "O=C47"
}
|
Can you make molecule CCC1(CO)CC[NH+](Cc2cc(OC)c(O)cc2Br)CC1 lower permeability? The output molecule should be similar to the input molecule.
|
CCC1(C(=O)CO)CC[NH+](Cc2cc(OC)c(O)cc2Br)CC1
|
CCC1(CO)CC[NH+](Cc2cc(OC)c(O)cc2Br)CC1
|
CCC1(C(=O)CO)CC[NH+](Cc2cc(OC)c(O)cc2Br)CC1
| 106
|
{
"fragment_index": 0,
"new_substring": "C&(=O)CO",
"old_substring": "C6O"
}
|
Can you make molecule CCN(CC)c1ccc(CNC(=O)N2CCN(C(=O)N(C)C)CC2)cc1F more soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
CCN(c1ccc(CNC(=O)N2CCN(C(=O)N(C)C)CC2)cc1F)C(CO)CO
|
CCN(CC)c1ccc(CNC(=O)N2CCN(C(=O)N(C)C)CC2)cc1F
|
CCN(c1ccc(CNC(=O)N2CCN(C(=O)N(C)C)CC2)cc1F)C(CO)CO
| 201
|
{
"fragment_index": 0,
"new_substring": "C&(CO)CO",
"old_substring": "C8C"
}
|
Can you make molecule O=C(c1ccc(Cl)cc1)N1CCC(Cn2cnc3ccccc32)CC1 less like a drug? The output molecule should be similar to the input molecule.
|
O=C(CCC(=O)N1CCC(Cn2cnc3ccccc32)CC1)c1ccc(Cl)cc1
|
O=C(c1ccc(Cl)cc1)N1CCC(Cn2cnc3ccccc32)CC1
|
O=C(CCC(=O)N1CCC(Cn2cnc3ccccc32)CC1)c1ccc(Cl)cc1
| 104
|
{
"fragment_index": 0,
"new_substring": "O=C&CCC&=O",
"old_substring": "O=C45"
}
|
Can you make molecule O[C@H]1CCCC[C@@H]1[NH+]1CCN(Cc2cnn(-c3ccccc3)c2)CC1 more soluble in water? The output molecule should be similar to the input molecule.
|
Oc1ccc(-n2cc(CN3CC[NH+]([C@H]4CCCC[C@@H]4O)CC3)cn2)cc1F
|
O[C@H]1CCCC[C@@H]1[NH+]1CCN(Cc2cnn(-c3ccccc3)c2)CC1
|
Oc1ccc(-n2cc(CN3CC[NH+]([C@H]4CCCC[C@@H]4O)CC3)cn2)cc1F
| 101
|
{
"fragment_index": 0,
"new_substring": "Oc1ccc&cc1F",
"old_substring": "c17ccccc1"
}
|
Can you make molecule C=CCCC(=O)N1CCC(c2nn(C)c(=O)n2C2CCCC2)CC1 less like a drug? The output molecule should be similar to the input molecule.
|
C=CCCCC(=O)N1CCC(c2nn(C)c(=O)n2C2CCCC2)CC1
|
C=CCCC(=O)N1CCC(c2nn(C)c(=O)n2C2CCCC2)CC1
|
C=CCCCC(=O)N1CCC(c2nn(C)c(=O)n2C2CCCC2)CC1
| 104
|
{
"fragment_index": 0,
"new_substring": "C=CCCCC&=O",
"old_substring": "C=CCCC3=O"
}
|
Can you make molecule C[C@H](NC(=O)[C@H](C)N1CC[NH+](CCCO)CC1)c1ccc2c(c1)CCCC2 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
C[C@H](NC(=O)[C@H](C)N1CC[NH+](N(C)CN2CCOC2=S)CC1)c1ccc2c(c1)CCCC2
|
C[C@H](NC(=O)[C@H](C)N1CC[NH+](CCCO)CC1)c1ccc2c(c1)CCCC2
|
C[C@H](NC(=O)[C@H](C)N1CC[NH+](N(C)CN2CCOC2=S)CC1)c1ccc2c(c1)CCCC2
| 107
|
{
"fragment_index": 0,
"new_substring": "CN&CN1CCOC1=S",
"old_substring": "C6CCO"
}
|
Can you make molecule C[C@H](CCCO)Nc1[nH+]c2ccccc2n1C higher permeability? The output molecule should be similar to the input molecule.
|
C[C@H](CCS)CCNc1[nH+]c2ccccc2n1C
|
C[C@H](CCCO)Nc1[nH+]c2ccccc2n1C
|
C[C@H](CCS)CCNc1[nH+]c2ccccc2n1C
| 105
|
{
"fragment_index": 0,
"new_substring": "C[C@@H](CC&)CCS",
"old_substring": "C[C@@H]3CCCO"
}
|
Can you make molecule COc1cccc(N2C(=O)Nc3ccccc3[C@]2(O)C(=O)NCc2ccccc2)c1 less soluble in water? The output molecule should be similar to the input molecule.
|
COCSc1cccc(N2C(=O)Nc3ccccc3[C@]2(O)C(=O)NCc2ccccc2)c1
|
COc1cccc(N2C(=O)Nc3ccccc3[C@]2(O)C(=O)NCc2ccccc2)c1
|
COCSc1cccc(N2C(=O)Nc3ccccc3[C@]2(O)C(=O)NCc2ccccc2)c1
| 102
|
{
"fragment_index": 0,
"new_substring": "COCS&",
"old_substring": "CO5"
}
|
Can you make molecule CN(Cc1ccsc1)C(=O)c1cccnc1Cl more like a drug? The output molecule should be similar to the input molecule.
|
CN(Cc1ccsc1)C(=O)c1ccccc1O
|
CN(Cc1ccsc1)C(=O)c1cccnc1Cl
|
CN(Cc1ccsc1)C(=O)c1ccccc1O
| 103
|
{
"fragment_index": 0,
"new_substring": "c1&ccccc1O",
"old_substring": "c14cccnc1Cl"
}
|
Can you make molecule COc1ccc(C)cc1NC(=O)[C@H]1CCCN1c1cc(C)ccc1[N+](=O)[O-] with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
COc1ccc(C)cc1NN1CCN([C@H]2CCCN2c2cc(C)ccc2[N+](=O)[O-])C(=O)C1
|
COc1ccc(C)cc1NC(=O)[C@H]1CCCN1c1cc(C)ccc1[N+](=O)[O-]
|
COc1ccc(C)cc1NN1CCN([C@H]2CCCN2c2cc(C)ccc2[N+](=O)[O-])C(=O)C1
| 107
|
{
"fragment_index": 0,
"new_substring": "N1&CCN&C(=O)C1",
"old_substring": "C26=O"
}
|
Can you make molecule CCc1cc(OS(=O)(=O)c2ccc3c(c2)C(=O)NCC3)ccc1Cl higher permeability? The output molecule should be similar to the input molecule.
|
CCc1cc(OS(=O)(=O)c2cccnc2)ccc1Cl
|
CCc1cc(OS(=O)(=O)c2ccc3c(c2)C(=O)NCC3)ccc1Cl
|
CCc1cc(OS(=O)(=O)c2cccnc2)ccc1Cl
| 105
|
{
"fragment_index": 0,
"new_substring": "O&S(=O)(=O)c1cccnc1",
"old_substring": "O4S(=O)(=O)c1ccc2c(c1)C(=O)NCC2"
}
|
Can you make molecule CCSc1ccc([C@H](C)NC(=O)NCc2ncoc2C)cc1 more soluble in water? The output molecule should be similar to the input molecule.
|
CCSc1ccc([C@H](C)NC(=O)NONCc2ncoc2C)cc1
|
CCSc1ccc([C@H](C)NC(=O)NCc2ncoc2C)cc1
|
CCSc1ccc([C@H](C)NC(=O)NONCc2ncoc2C)cc1
| 101
|
{
"fragment_index": 0,
"new_substring": "C&(=O)NO&",
"old_substring": "C34=O"
}
|
Can you make molecule C[C@@H]1CC(=O)c2cc(C(=O)Nc3ccccc3Cl)c(=O)[nH]c2C1 more soluble in water? The output molecule should be similar to the input molecule.
|
C[C@@H]1CC(=O)c2cc(ONC(=O)Nc3ccccc3Cl)c(=O)[nH]c2C1
|
C[C@@H]1CC(=O)c2cc(C(=O)Nc3ccccc3Cl)c(=O)[nH]c2C1
|
C[C@@H]1CC(=O)c2cc(ONC(=O)Nc3ccccc3Cl)c(=O)[nH]c2C1
| 101
|
{
"fragment_index": 0,
"new_substring": "C&(=O)NO&",
"old_substring": "C46=O"
}
|
Can you make molecule Cc1ccc2nc(NC(=O)c3ccc(OCc4nc(-c5ccco5)cs4)cc3)sc2c1 less soluble in water? The output molecule should be similar to the input molecule.
|
Cc1ccc2nc(NC(=O)c3ccc(OCc4nccs4)cc3)sc2c1.c1cc2ccsc2o1
|
Cc1ccc2nc(NC(=O)c3ccc(OCc4nc(-c5ccco5)cs4)cc3)sc2c1
|
Cc1ccc2nc(NC(=O)c3ccc(OCc4nccs4)cc3)sc2c1.c1cc2ccsc2o1
| 102
|
{
"fragment_index": 0,
"new_substring": "c1&cc2ccoc2s1",
"old_substring": "c1%12ccco1"
}
|
Can you make molecule CCc1ccc(S(=O)(=O)NCC2([NH+](C)C)CCOCC2)s1 lower permeability? The output molecule should be similar to the input molecule.
|
C[NH+](C)C1(CNS(=O)(=O)c2ccc(CCN)s2)CCOCC1
|
CCc1ccc(S(=O)(=O)NCC2([NH+](C)C)CCOCC2)s1
|
C[NH+](C)C1(CNS(=O)(=O)c2ccc(CCN)s2)CCOCC1
| 106
|
{
"fragment_index": 0,
"new_substring": "C&CN",
"old_substring": "CC6"
}
|
Can you make molecule CC=CCOCC(CC)(CC)CS more soluble in water and lower permeability? The output molecule should be similar to the input molecule.
|
CCC(CC)(CS)COCC=NC(=S)NC
|
CC=CCOCC(CC)(CC)CS
|
CCC(CC)(CS)COCC=NC(=S)NC
| 206
|
{
"fragment_index": 0,
"new_substring": "CNC(=S)N&",
"old_substring": "CC=3"
}
|
Can you make molecule Cc1ccccc1N1CCN(C(=O)[C@@]23CC[C@@H](C[C@@H]2Br)C3)CC1 lower permeability? The output molecule should be similar to the input molecule.
|
Cc1ccccc1N1CCN(C(=O)[C@@]23CC[C@@H](C[C@@H]2Br)C3)C1=O
|
Cc1ccccc1N1CCN(C(=O)[C@@]23CC[C@@H](C[C@@H]2Br)C3)CC1
|
Cc1ccccc1N1CCN(C(=O)[C@@]23CC[C@@H](C[C@@H]2Br)C3)C1=O
| 106
|
{
"fragment_index": 0,
"new_substring": "N1&CCN&C1=O",
"old_substring": "N15CCN4CC1"
}
|
Can you make molecule CC(=O)Nc1cc(C(=O)Nc2ccc(-n3cncn3)nc2)ccc1C less like a drug? The output molecule should be similar to the input molecule.
|
CC(=O)Nc1cc(C(=O)Nc2ccc(-n3cncn3)nc2Br)ccc1C
|
CC(=O)Nc1cc(C(=O)Nc2ccc(-n3cncn3)nc2)ccc1C
|
CC(=O)Nc1cc(C(=O)Nc2ccc(-n3cncn3)nc2Br)ccc1C
| 104
|
{
"fragment_index": 0,
"new_substring": "c1&ccc&nc1Br",
"old_substring": "c17ccc9nc1"
}
|
Can you make molecule Cc1cc(N(CCC#N)C(=O)CN(C)[C@H](C)c2ccncc2)ccc1Cl with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
Cc1cc(N(CCC#N)C(=O)CN(C)[C@H](C)c2cc3ncoc3cn2)ccc1Cl
|
Cc1cc(N(CCC#N)C(=O)CN(C)[C@H](C)c2ccncc2)ccc1Cl
|
Cc1cc(N(CCC#N)C(=O)CN(C)[C@H](C)c2cc3ncoc3cn2)ccc1Cl
| 107
|
{
"fragment_index": 0,
"new_substring": "c1&cc2ncoc2cn1",
"old_substring": "c18ccncc1"
}
|
Can you make molecule CCc1cc(=O)oc2c(C)c(OCC(=O)N(CCC#N)c3ccccc3)ccc12 lower permeability? The output molecule should be similar to the input molecule.
|
CCc1cc(=O)oc2c(C)c(OCC(=O)N(CCC#N)c3ccccc3O)ccc12
|
CCc1cc(=O)oc2c(C)c(OCC(=O)N(CCC#N)c3ccccc3)ccc12
|
CCc1cc(=O)oc2c(C)c(OCC(=O)N(CCC#N)c3ccccc3O)ccc12
| 106
|
{
"fragment_index": 0,
"new_substring": "c1&ccccc1O",
"old_substring": "c18ccccc1"
}
|
Can you make molecule O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(N2CCCC2)nc1 more soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
O=C(C=Nc1ccc(N2CCCC2)nc1)NNC(=S)Nc1ccc(Cl)c(Cl)c1
|
O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(N2CCCC2)nc1
|
O=C(C=Nc1ccc(N2CCCC2)nc1)NNC(=S)Nc1ccc(Cl)c(Cl)c1
| 203
|
{
"fragment_index": 0,
"new_substring": "O=C(C=&)NNC(=S)N&",
"old_substring": "O=C3C6"
}
|
Can you make molecule CCc1n[nH]c(=S)n1CCNC(=O)c1ccncc1F lower permeability? The output molecule should be similar to the input molecule.
|
CCc1n[nH]c(=S)n1CCNC(=O)NNC(=O)c1ccncc1F
|
CCc1n[nH]c(=S)n1CCNC(=O)c1ccncc1F
|
CCc1n[nH]c(=S)n1CCNC(=O)NNC(=O)c1ccncc1F
| 106
|
{
"fragment_index": 0,
"new_substring": "C&(=O)NNC&=O",
"old_substring": "C24=O"
}
|
Can you make molecule CCc1ccc(-c2csc(NC(=O)[C@H]3CCC(=O)NC3)n2)cc1 more soluble in water? The output molecule should be similar to the input molecule.
|
CCc1ccc(-c2csc(NN3CCN([C@H]4CCC(=O)NC4)C(=O)C3)n2)cc1
|
CCc1ccc(-c2csc(NC(=O)[C@H]3CCC(=O)NC3)n2)cc1
|
CCc1ccc(-c2csc(NN3CCN([C@H]4CCC(=O)NC4)C(=O)C3)n2)cc1
| 101
|
{
"fragment_index": 0,
"new_substring": "N1&CCN&C(=O)C1",
"old_substring": "C46=O"
}
|
Can you make molecule Cc1nc(-c2ccccc2)c2c(n1)[C@@]1(C)CC[C@@H]2C1(C)C lower permeability? The output molecule should be similar to the input molecule.
|
Cc1nc(-c2ccccc2C=O)c2c(n1)[C@@]1(C)CC[C@@H]2C1(C)C
|
Cc1nc(-c2ccccc2)c2c(n1)[C@@]1(C)CC[C@@H]2C1(C)C
|
Cc1nc(-c2ccccc2C=O)c2c(n1)[C@@]1(C)CC[C@@H]2C1(C)C
| 106
|
{
"fragment_index": 0,
"new_substring": "c1&ccccc1C=O",
"old_substring": "c13ccccc1"
}
|
Can you make molecule CCOC(=O)c1cc(C)sc1NC(=O)Cn1c(=O)oc2ccccc21 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
CCOC(=O)c1nc(NC(=O)Cn2c(=O)oc3ccccc32)c(N)s1
|
CCOC(=O)c1cc(C)sc1NC(=O)Cn1c(=O)oc2ccccc21
|
CCOC(=O)c1nc(NC(=O)Cn2c(=O)oc3ccccc32)c(N)s1
| 107
|
{
"fragment_index": 0,
"new_substring": "c1&nc&c(N)s1",
"old_substring": "c17cc(C)sc16"
}
|
Can you make molecule CC[C@@H](C)n1nccc1NC(=O)C(=O)N1CCc2cc(F)ccc2C1 higher permeability? The output molecule should be similar to the input molecule.
|
CC[C@@H](C)n1cc(NC(=O)C(=O)N2CCc3cc(F)ccc3C2)cc1Br
|
CC[C@@H](C)n1nccc1NC(=O)C(=O)N1CCc2cc(F)ccc2C1
|
CC[C@@H](C)n1cc(NC(=O)C(=O)N2CCc3cc(F)ccc3C2)cc1Br
| 105
|
{
"fragment_index": 0,
"new_substring": "n1&cc&cc1Br",
"old_substring": "n16nccc15"
}
|
Can you make molecule O=C(c1cccnc1)N1CCN(Cc2ccon2)CC1 higher permeability? The output molecule should be similar to the input molecule.
|
S=C1SCN(N2CCN(Cc3ccon3)CC2)CN1c1cccnc1
|
O=C(c1cccnc1)N1CCN(Cc2ccon2)CC1
|
S=C1SCN(N2CCN(Cc3ccon3)CC2)CN1c1cccnc1
| 105
|
{
"fragment_index": 0,
"new_substring": "S=C1SCN&CN1&",
"old_substring": "O=C35"
}
|
Can you make molecule CC(=O)N[C@@H](C)C(=O)Nc1ccc(F)c(Cl)c1 higher permeability? The output molecule should be similar to the input molecule.
|
CC(=O)c1cccc2ccc([C@@H](C)C(=O)Nc3ccc(F)c(Cl)c3)cc12
|
CC(=O)N[C@@H](C)C(=O)Nc1ccc(F)c(Cl)c1
|
CC(=O)c1cccc2ccc([C@@H](C)C(=O)Nc3ccc(F)c(Cl)c3)cc12
| 105
|
{
"fragment_index": 0,
"new_substring": "c1&cccc2ccc&cc12",
"old_substring": "N24"
}
|
Can you make molecule CN(C(=O)CNc1ccc(Cl)cc1)c1ccccc1 with more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
O=C(CNc1ccc(Cl)cc1)C(=O)NNc1ccc(-c2ccccc2)nn1
|
CN(C(=O)CNc1ccc(Cl)cc1)c1ccccc1
|
O=C(CNc1ccc(Cl)cc1)C(=O)NNc1ccc(-c2ccccc2)nn1
| 108
|
{
"fragment_index": 0,
"new_substring": "O=C&NNc1ccc&nn1",
"old_substring": "CN24"
}
|
Can you make molecule O=S1(=O)CC[C@@H]([NH2+][C@H]2CCC[C@@H]2[C@@H]2CCCC[NH2+]2)C1 less like a drug? The output molecule should be similar to the input molecule.
|
O=S1(=O)CC[C@@H]([NH2+][C@H]2CCC[C@@H]2[C@@H]2CNCCN2)C1
|
O=S1(=O)CC[C@@H]([NH2+][C@H]2CCC[C@@H]2[C@@H]2CCCC[NH2+]2)C1
|
O=S1(=O)CC[C@@H]([NH2+][C@H]2CCC[C@@H]2[C@@H]2CNCCN2)C1
| 104
|
{
"fragment_index": 0,
"new_substring": "[C@@H]1&CN&CCN1",
"old_substring": "[C@@H]15CCCC[NH2+]1"
}
|
Can you make molecule Cn1nccc1C(=O)N(CCN1CCOCC1)c1nc2ccccc2s1 less soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
Cc1cc(=O)c(N(CCN2CCOCC2)c2nc3ccccc3s2)nn1-c1ccnn1C
|
Cn1nccc1C(=O)N(CCN1CCOCC1)c1nc2ccccc2s1
|
Cc1cc(=O)c(N(CCN2CCOCC2)c2nc3ccccc3s2)nn1-c1ccnn1C
| 202
|
{
"fragment_index": 0,
"new_substring": "Cc1cc(=O)c&nn1&",
"old_substring": "C37=O"
}
|
Can you make molecule C[C@H](NC(=O)N[C@H](c1ccccc1)c1nccn1C)c1nccs1 more like a drug? The output molecule should be similar to the input molecule.
|
C[C@H](NC(=O)N[C@H](c1ccccc1)c1nccn1C)C1N=N1
|
C[C@H](NC(=O)N[C@H](c1ccccc1)c1nccn1C)c1nccs1
|
C[C@H](NC(=O)N[C@H](c1ccccc1)c1nccn1C)C1N=N1
| 103
|
{
"fragment_index": 0,
"new_substring": "C1&N=N1",
"old_substring": "c16nccs1"
}
|
Can you make molecule O=C1OC(c2ccccc2OC(F)F)=NC1=Cc1cccc(F)c1 less soluble in water? The output molecule should be similar to the input molecule.
|
O=C1OC(c2ccccc2OC(F)F)=NC1=Cc1ccc(Br)cc1
|
O=C1OC(c2ccccc2OC(F)F)=NC1=Cc1cccc(F)c1
|
O=C1OC(c2ccccc2OC(F)F)=NC1=Cc1ccc(Br)cc1
| 102
|
{
"fragment_index": 0,
"new_substring": "C=&c1ccc(Br)cc1",
"old_substring": "C=4c1cccc(F)c1"
}
|
Can you make molecule CC(=O)N1CC[C@@H](C(=O)N[C@@H]2CCCC[C@H]2OCCC(C)C)C1 more like a drug? The output molecule should be similar to the input molecule.
|
CC(=O)N1CC[C@@H](C(=O)N[C@@H]2CCCC[C@H]2Oc2ccoc2)C1
|
CC(=O)N1CC[C@@H](C(=O)N[C@@H]2CCCC[C@H]2OCCC(C)C)C1
|
CC(=O)N1CC[C@@H](C(=O)N[C@@H]2CCCC[C@H]2Oc2ccoc2)C1
| 103
|
{
"fragment_index": 0,
"new_substring": "c1&ccoc1",
"old_substring": "C5CC(C)C"
}
|
Can you make molecule C/[NH+]=C(/NCc1cc(C)on1)NCc1ccccc1-n1ccnc1 more soluble in water? The output molecule should be similar to the input molecule.
|
C/[NH+]=C(/NCc1cc(C)on1)NCc1ccccc1-n1ncc(N)c1C
|
C/[NH+]=C(/NCc1cc(C)on1)NCc1ccccc1-n1ccnc1
|
C/[NH+]=C(/NCc1cc(C)on1)NCc1ccccc1-n1ncc(N)c1C
| 101
|
{
"fragment_index": 0,
"new_substring": "n1&ncc(N)c1C",
"old_substring": "n16ccnc1"
}
|
Can you make molecule O=C(N[C@H](c1ccccc1)C1CC1)N1CCC(OCc2ccc(F)cc2)CC1 higher permeability? The output molecule should be similar to the input molecule.
|
Fc1ccc(COC2CCN(CCCN[C@H](c3ccccc3)C3CC3)CC2)cc1
|
O=C(N[C@H](c1ccccc1)C1CC1)N1CCC(OCc2ccc(F)cc2)CC1
|
Fc1ccc(COC2CCN(CCCN[C@H](c3ccccc3)C3CC3)CC2)cc1
| 105
|
{
"fragment_index": 0,
"new_substring": "C&CC&",
"old_substring": "O=C34"
}
|
Can you make molecule O=C(CS[C@H]1NN=C(C[C@@H]2CCS(=O)(=O)C2)O1)C1=c2ccccc2=[NH+][C@@H]1c1ccccc1 less soluble in water? The output molecule should be similar to the input molecule.
|
O=C(CS[C@H]1NN=C(C[C@@H]2CCS(=O)(=O)C2)O1)C1=c2ccccc2=[NH+][C@@H]1c1cccc(Br)c1
|
O=C(CS[C@H]1NN=C(C[C@@H]2CCS(=O)(=O)C2)O1)C1=c2ccccc2=[NH+][C@@H]1c1ccccc1
|
O=C(CS[C@H]1NN=C(C[C@@H]2CCS(=O)(=O)C2)O1)C1=c2ccccc2=[NH+][C@@H]1c1cccc(Br)c1
| 102
|
{
"fragment_index": 0,
"new_substring": "Brc1cccc&c1",
"old_substring": "c16ccccc1"
}
|
Can you make molecule C=CCN1C(=O)C(=Cc2ccccc2F)S/C1=N\S(=O)(=O)c1cccs1 less soluble in water? The output molecule should be similar to the input molecule.
|
C=CCN1C(=O)C(=Cc2c(F)cccc2Cl)S/C1=N\S(=O)(=O)c1cccs1
|
C=CCN1C(=O)C(=Cc2ccccc2F)S/C1=N\S(=O)(=O)c1cccs1
|
C=CCN1C(=O)C(=Cc2c(F)cccc2Cl)S/C1=N\S(=O)(=O)c1cccs1
| 102
|
{
"fragment_index": 0,
"new_substring": "C=&c1c(F)cccc1Cl",
"old_substring": "C=3c1ccccc1F"
}
|
Can you make molecule Cc1ccc(CNC(=O)NCc2ccnc(OC(C)(C)C)c2)cn1 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
Cc1ccc(CNCCC([O-])=NCc2ccnc(OC(C)(C)C)c2)cn1
|
Cc1ccc(CNC(=O)NCc2ccnc(OC(C)(C)C)c2)cn1
|
Cc1ccc(CNCCC([O-])=NCc2ccnc(OC(C)(C)C)c2)cn1
| 107
|
{
"fragment_index": 0,
"new_substring": "C&CC=&[O-]",
"old_substring": "C34=O"
}
|
Can you make molecule COCCN1C(=O)CC[C@@H]2C[NH+](Cc3cc(C)ccc3C)CC[C@@H]21 lower permeability? The output molecule should be similar to the input molecule.
|
Cc1ccc(C)c(C[NH+]2CC[C@H]3[C@H](CCC(=O)N3CCC(=O)NN)C2)c1
|
COCCN1C(=O)CC[C@@H]2C[NH+](Cc3cc(C)ccc3C)CC[C@@H]21
|
Cc1ccc(C)c(C[NH+]2CC[C@H]3[C@H](CCC(=O)N3CCC(=O)NN)C2)c1
| 106
|
{
"fragment_index": 0,
"new_substring": "C&(=O)NN",
"old_substring": "CO4"
}
|
Can you make molecule CC(C)[C@@H](Sc1nnc(C(C)(C)C)o1)C(=O)Nc1ccc(Cl)cc1 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
CON(C)C(=O)Cc1nnc(S[C@@H](C(=O)Nc2ccc(Cl)cc2)C(C)C)o1
|
CC(C)[C@@H](Sc1nnc(C(C)(C)C)o1)C(=O)Nc1ccc(Cl)cc1
|
CON(C)C(=O)Cc1nnc(S[C@@H](C(=O)Nc2ccc(Cl)cc2)C(C)C)o1
| 107
|
{
"fragment_index": 0,
"new_substring": "C&C(=O)N(C)OC",
"old_substring": "C5(C)(C)C"
}
|
Can you make molecule CCOC(=O)[C@@](NC(=O)Nc1cccc(C)n1)(OC)C(F)(F)F higher permeability? The output molecule should be similar to the input molecule.
|
CCOC(=O)[C@@](NC(=O)c1cc(C)c(-c2cccc(C)n2)c(C)c1)(OC)C(F)(F)F
|
CCOC(=O)[C@@](NC(=O)Nc1cccc(C)n1)(OC)C(F)(F)F
|
CCOC(=O)[C@@](NC(=O)c1cc(C)c(-c2cccc(C)n2)c(C)c1)(OC)C(F)(F)F
| 105
|
{
"fragment_index": 0,
"new_substring": "c1&cc(C)c&c(C)c1",
"old_substring": "N48"
}
|
Can you make molecule COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCO)cc1 more soluble in water? The output molecule should be similar to the input molecule.
|
COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2C(CO)(CO)CO)cc1
|
COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCO)cc1
|
COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2C(CO)(CO)CO)cc1
| 101
|
{
"fragment_index": 0,
"new_substring": "C&(CO)(CO)CO",
"old_substring": "C4CO"
}
|
Can you make molecule O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1cccc(Oc2ccccc2)c1 less like a drug? The output molecule should be similar to the input molecule.
|
N=C(NC(=O)CCC(=O)N1CCC(c2ccccc2)=N1)Sc1cccc(Oc2ccccc2)c1
|
O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1cccc(Oc2ccccc2)c1
|
N=C(NC(=O)CCC(=O)N1CCC(c2ccccc2)=N1)Sc1cccc(Oc2ccccc2)c1
| 104
|
{
"fragment_index": 0,
"new_substring": "N&C(=N)S&",
"old_substring": "N36"
}
|
Can you make molecule COC(=C(C#N)C#N)c1cccs1 lower permeability? The output molecule should be similar to the input molecule.
|
COC(=C(C#N)C(N)=O)c1cccs1
|
COC(=C(C#N)C#N)c1cccs1
|
COC(=C(C#N)C(N)=O)c1cccs1
| 106
|
{
"fragment_index": 0,
"new_substring": "C=&(C#N)C(N)=O",
"old_substring": "C=2(C#N)C#N"
}
|
Can you make molecule O=C(NCc1cccnc1)c1cc(-c2ccncc2)nc2ccccc12 more soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
O=C(CCNCc1cccnc1)NNC(=O)Cc1cc(-c2ccncc2)nc2ccccc12
|
O=C(NCc1cccnc1)c1cc(-c2ccncc2)nc2ccccc12
|
O=C(CCNCc1cccnc1)NNC(=O)Cc1cc(-c2ccncc2)nc2ccccc12
| 203
|
{
"fragment_index": 0,
"new_substring": "O=C(CC&)NNC(=O)C&",
"old_substring": "O=C35"
}
|
Can you make molecule O=C(Nc1ccccc1Cl)c1c[nH]c2nccc(Cl)c12 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
|
O=C(CNc1ccccc1Cl)C(=O)c1c[nH]c2nccc(Cl)c12
|
O=C(Nc1ccccc1Cl)c1c[nH]c2nccc(Cl)c12
|
O=C(CNc1ccccc1Cl)C(=O)c1c[nH]c2nccc(Cl)c12
| 107
|
{
"fragment_index": 0,
"new_substring": "O=C(C&)C&=O",
"old_substring": "O=C35"
}
|
Can you make molecule Cc1nn(C)c2ncc(NC(=O)[C@@H](Sc3ccccc3)c3ccccc3)cc12 lower permeability? The output molecule should be similar to the input molecule.
|
Cc1nn(C)c2ncc(NN3C(SSc4ccccc4)=NN[C@@H]3c3ccccc3)cc12
|
Cc1nn(C)c2ncc(NC(=O)[C@@H](Sc3ccccc3)c3ccccc3)cc12
|
Cc1nn(C)c2ncc(NN3C(SSc4ccccc4)=NN[C@@H]3c3ccccc3)cc12
| 106
|
{
"fragment_index": 0,
"new_substring": "N1&C(S&)=NN[C@@H]1&",
"old_substring": "C4(=O)[C@@H]57"
}
|
Can you make molecule COc1ccccc1N(CCC#N)C(=O)[C@H](C)N1CCO[C@@H](C)C1 higher permeability? The output molecule should be similar to the input molecule.
|
COc1ccccc1N(CCCN=C=S)C(=O)[C@H](C)N1CCO[C@@H](C)C1
|
COc1ccccc1N(CCC#N)C(=O)[C@H](C)N1CCO[C@@H](C)C1
|
COc1ccccc1N(CCCN=C=S)C(=O)[C@H](C)N1CCO[C@@H](C)C1
| 105
|
{
"fragment_index": 0,
"new_substring": "C&CCN=C=S",
"old_substring": "C4CC#N"
}
|
Can you make molecule ClC(Cl)(Cl)c1nonc1C(Cl)(Cl)Cl more soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
CC(C)(O)CCNOc1nonc1C(Cl)(Cl)Cl
|
ClC(Cl)(Cl)c1nonc1C(Cl)(Cl)Cl
|
CC(C)(O)CCNOc1nonc1C(Cl)(Cl)Cl
| 203
|
{
"fragment_index": 0,
"new_substring": "CC(C)(O)CCNO&",
"old_substring": "ClC2(Cl)Cl"
}
|
Can you make molecule CC[C@@H](C)[C@@H](O)C[NH2+][C@@H](c1cccs1)C1CC1 with more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
CC[C@@H](C)[C@@H](O)C[NH2+][C@H](NC1=NCC(=O)N1)c1cccs1
|
CC[C@@H](C)[C@@H](O)C[NH2+][C@@H](c1cccs1)C1CC1
|
CC[C@@H](C)[C@@H](O)C[NH2+][C@H](NC1=NCC(=O)N1)c1cccs1
| 108
|
{
"fragment_index": 0,
"new_substring": "N&C1=NCC(=O)N1",
"old_substring": "C15CC1"
}
|
Can you make molecule CN(CCc1cccs1)C(=O)C(=O)Nc1cc(CC(C)(C)C)nn1C with more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
CN(CCc1ccc(N)cc1N)C(=O)C(=O)Nc1cc(CC(C)(C)C)nn1C
|
CN(CCc1cccs1)C(=O)C(=O)Nc1cc(CC(C)(C)C)nn1C
|
CN(CCc1ccc(N)cc1N)C(=O)C(=O)Nc1cc(CC(C)(C)C)nn1C
| 108
|
{
"fragment_index": 0,
"new_substring": "c1&ccc(N)cc1N",
"old_substring": "c16cccs1"
}
|
Can you make molecule COc1c(F)cc([C@H]([NH3+])CO)cc1Cl more soluble in water and lower permeability? The output molecule should be similar to the input molecule.
|
CO.NC(=[NH2+])Nc1c(F)cccc1Cl
|
COc1c(F)cc([C@H]([NH3+])CO)cc1Cl
|
CO.NC(=[NH2+])Nc1c(F)cccc1Cl
| 206
|
{
"fragment_index": 0,
"new_substring": "N2C(N)=[NH2+]",
"old_substring": "[C@@H]3([NH3+])CO"
}
|
Can you make molecule OC1(C(F)(F)F)[C@@H]2CC[C@H]1C[NH+](Cc1ccccc1)C2 with more hydrogen bond donors? The output molecule should be similar to the input molecule.
|
OCC(CO)(CO)C1(O)[C@@H]2CC[C@H]1C[NH+](Cc1ccccc1)C2
|
OC1(C(F)(F)F)[C@@H]2CC[C@H]1C[NH+](Cc1ccccc1)C2
|
OCC(CO)(CO)C1(O)[C@@H]2CC[C@H]1C[NH+](Cc1ccccc1)C2
| 108
|
{
"fragment_index": 0,
"new_substring": "C&(CO)(CO)CO",
"old_substring": "C4(F)(F)F"
}
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