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full_molecule_editing_sft_safe

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Can you make molecule CCC[C@@H](C2=O)/C(N)=N/O.c13ccc(C)nc1C.N23 lower permeability? The output molecule should be similar to the input molecule.
CCC[C@@H](C2=O)/C(N)=N/O.c13ccc(C)nc1C=O.N23
CCC[C@@H](C2=O)/C(N)=N/O.c13ccc(C)nc1C.N23
CCC[C@@H](C2=O)/C(N)=N/O.c13ccc(C)nc1C=O.N23
106
{ "fragment_index": 0, "new_substring": "c1&ccc(C)nc1C=O", "old_substring": "c13ccc(C)nc1C" }
Can you make molecule [C@H]17CCCN5C1.c18ccc6cc1.N16CCOCC1.S5(C)(=O)=O.C[C@H]48.C37=O.N34 more soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.
[C@H]17CCCN5C1.c18cc(N)c6c(N)c1.N16CCOCC1.S5(C)(=O)=O.C[C@H]48.C37=O.N34
[C@H]17CCCN5C1.c18ccc6cc1.N16CCOCC1.S5(C)(=O)=O.C[C@H]48.C37=O.N34
[C@H]17CCCN5C1.c18cc(N)c6c(N)c1.N16CCOCC1.S5(C)(=O)=O.C[C@H]48.C37=O.N34
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+]3C)CCC2.c14cccn1C.C34 with more hydrogen bond donors? The output molecule should be similar to the input molecule.
Cc1nc2c(s1)[C@H]([NH+]3C)CCC2.c14cc(NN)ccn1.C34
Cc1nc2c(s1)[C@H]([NH+]3C)CCC2.c14cccn1C.C34
Cc1nc2c(s1)[C@H]([NH+]3C)CCC2.c14cc(NN)ccn1.C34
108
{ "fragment_index": 0, "new_substring": "c1&cc(NN)ccn1", "old_substring": "c14cccn1C" }
Can you make molecule c17ccc2c(c1)OCO2.[C@H]16CCCN15.S5(C)(=O)=O.C[C@H]47.C36=O.N34 with more hydrogen bond donors? The output molecule should be similar to the input molecule.
c17ccc2c(c1)OCO2.[C@H]16CCCN15.S5(C)(=O)=O.C(\N4)=[NH+]/C7.C36=O.N34
c17ccc2c(c1)OCO2.[C@H]16CCCN15.S5(C)(=O)=O.C[C@H]47.C36=O.N34
c17ccc2c(c1)OCO2.[C@H]16CCCN15.S5(C)(=O)=O.C(\N4)=[NH+]/C7.C36=O.N34
108
{ "fragment_index": 0, "new_substring": "C(\\N&)=[NH+]/C&", "old_substring": "C[C@H]47" }
Can you make molecule c16nn(C)c2ccccc12.c15ncc[nH]1.[C@H]45C6.CCC3.[NH2+]34 less soluble in water? The output molecule should be similar to the input molecule.
c16nn(C)c2ccccc12.c15ncc[nH]1.[C@H]45C6.C=CCCCC3.[NH2+]34
c16nn(C)c2ccccc12.c15ncc[nH]1.[C@H]45C6.CCC3.[NH2+]34
c16nn(C)c2ccccc12.c15ncc[nH]1.[C@H]45C6.C=CCCCC3.[NH2+]34
102
{ "fragment_index": 0, "new_substring": "C=CCCCC&", "old_substring": "CCC3" }
Can you make molecule Cc1[nH]c2ccccc2c15.c16ncccc1Cl.c14ccn6n1.C35=O.N34 lower permeability? The output molecule should be similar to the input molecule.
Cc1[nH]c2ccccc2c15.c16ncccc1Cl.c14ccn6n1.C3CS5(=O)=O.N34
Cc1[nH]c2ccccc2c15.c16ncccc1Cl.c14ccn6n1.C35=O.N34
Cc1[nH]c2ccccc2c15.c16ncccc1Cl.c14ccn6n1.C3CS5(=O)=O.N34
106
{ "fragment_index": 0, "new_substring": "C&CS&(=O)=O", "old_substring": "C35=O" }
Can you make molecule c14cc2c(cc1Br)C(=O)C(=O)N2.C[C@H]1CN4C[C@H](C)S1 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
c14cc2c(cc1Br)C(=O)C(=O)N2.S4C1=NN[C@H](C)N1C
c14cc2c(cc1Br)C(=O)C(=O)N2.C[C@H]1CN4C[C@H](C)S1
c14cc2c(cc1Br)C(=O)C(=O)N2.S4C1=NN[C@H](C)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 n14cc([N+](=O)[O-])cn1.n13c5nnc16.c16csc(C)c1.CCC3.S5C4 with more hydrogen bond donors? The output molecule should be similar to the input molecule.
n14cc([N+](=O)[O-])cn1.n13c5nnc16.c16csc(C)c1.CC3(CO)CO.S5C4
n14cc([N+](=O)[O-])cn1.n13c5nnc16.c16csc(C)c1.CCC3.S5C4
n14cc([N+](=O)[O-])cn1.n13c5nnc16.c16csc(C)c1.CC3(CO)CO.S5C4
108
{ "fragment_index": 0, "new_substring": "CC&(CO)CO", "old_substring": "CCC3" }
Can you make molecule C4(=O)N/N=C/c1ccc2c(c1)OCO2.c15ccc4cc1.CC5(C)C less soluble in water? The output molecule should be similar to the input molecule.
C4(=O)N/N=C/c1ccc2c(c1)OCO2.c15cccc4c1Cl.CC5(C)C
C4(=O)N/N=C/c1ccc2c(c1)OCO2.c15ccc4cc1.CC5(C)C
C4(=O)N/N=C/c1ccc2c(c1)OCO2.c15cccc4c1Cl.CC5(C)C
102
{ "fragment_index": 0, "new_substring": "c1&cccc&c1Cl", "old_substring": "c15ccc4cc1" }
Can you make molecule c17cccc2ccccc12.c16ccccc1.C4[C@@H]5C6.C3(=O)C7.C[NH+]4C.N35 more soluble in water? The output molecule should be similar to the input molecule.
c17cccc2ccccc12.c16ccccc1.C4[C@@H]5C6.C3(=O)NNC7=O.C[NH+]4C.N35
c17cccc2ccccc12.c16ccccc1.C4[C@@H]5C6.C3(=O)C7.C[NH+]4C.N35
c17cccc2ccccc12.c16ccccc1.C4[C@@H]5C6.C3(=O)NNC7=O.C[NH+]4C.N35
101
{ "fragment_index": 0, "new_substring": "C&(=O)NNC&=O", "old_substring": "C3(=O)C7" }
Can you make molecule c13cccnc14.C2(=O)C[C@H](C)C5.c15ccc(Cl)cc1.N24C.CO3 more like a drug? The output molecule should be similar to the input molecule.
c13cccnc14.C2(=O)[C@H](N)C5.c15ccc(Cl)cc1.N24C.CO3
c13cccnc14.C2(=O)C[C@H](C)C5.c15ccc(Cl)cc1.N24C.CO3
c13cccnc14.C2(=O)[C@H](N)C5.c15ccc(Cl)cc1.N24C.CO3
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+]5C1.[C@@H]14CCC[C@H]1C.C5[C@@H](O)C3.O34 higher permeability? The output molecule should be similar to the input molecule.
C[C@H]1C[C@@H](C)C[NH+]5C1.[C@@H]14CCC[C@H]1C.C5C[C@H](Br)C3.O34
C[C@H]1C[C@@H](C)C[NH+]5C1.[C@@H]14CCC[C@H]1C.C5[C@@H](O)C3.O34
C[C@H]1C[C@@H](C)C[NH+]5C1.[C@@H]14CCC[C@H]1C.C5C[C@H](Br)C3.O34
105
{ "fragment_index": 0, "new_substring": "C&C[C@H](Br)C&", "old_substring": "C5[C@@H](O)C3" }
Can you make molecule c18nc2ccc4cc2[nH]1.[C@@H]17CC(=O)N9C1.N356.C6C8.C37=O.C19CC1.CC5.O4C with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
c18nc2ccc4cc2[nH]1.[C@@H]17CC(=O)N9C1.N356.O=C6CCC8=O.C37=O.C19CC1.CC5.O4C
c18nc2ccc4cc2[nH]1.[C@@H]17CC(=O)N9C1.N356.C6C8.C37=O.C19CC1.CC5.O4C
c18nc2ccc4cc2[nH]1.[C@@H]17CC(=O)N9C1.N356.O=C6CCC8=O.C37=O.C19CC1.CC5.O4C
107
{ "fragment_index": 0, "new_substring": "O=C&CCC&=O", "old_substring": "C6C8" }
Can you make molecule c13ncnc4c1[N+](=O)[O-].N14CC[NH2+][C@H](C)C1.CO3 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
c13ncnc4c1[N+](=O)[O-].N14CCOC[C@@]2(O)C1.CO3
c13ncnc4c1[N+](=O)[O-].N14CC[NH2+][C@H](C)C1.CO3
c13ncnc4c1[N+](=O)[O-].N14CCOC[C@@]2(O)C1.CO3
107
{ "fragment_index": 0, "new_substring": "N1&CCOC[C@@]&(O)C1", "old_substring": "N14CC[NH2+][C@H](C)C1" }
Can you make molecule c15cc(C)c(C)cc1C.c13ccc6cc1.n16nnnc17.[C@H]4(C)C5=O.CO3.S47 more soluble in water? The output molecule should be similar to the input molecule.
c15cc(C)c(C)cc1C.c13ccc6cc1.n16nnnc17.[C@H]14SC(=N)N5C1=O.CO3.S47
c15cc(C)c(C)cc1C.c13ccc6cc1.n16nnnc17.[C@H]4(C)C5=O.CO3.S47
c15cc(C)c(C)cc1C.c13ccc6cc1.n16nnnc17.[C@H]14SC(=N)N5C1=O.CO3.S47
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 c13ccc4c6c1.c15[nH+]ccn1C.[C@H]6(O)C5.CO3.O4C more soluble in water and higher permeability? The output molecule should be similar to the input molecule.
c13ccc4c6c1.[NH+]15CC1.[C@H]6(O)C5.CO3.O4C
c13ccc4c6c1.c15[nH+]ccn1C.[C@H]6(O)C5.CO3.O4C
c13ccc4c6c1.[NH+]15CC1.[C@H]6(O)C5.CO3.O4C
205
{ "fragment_index": 0, "new_substring": "[NH+]1&CC1", "old_substring": "c15[nH+]ccn1C" }
Can you make molecule c17cccc%10c1.[C@H]19CCCN6C1.c18ccc(F)cc1.c1%10noc9n1.CCC5=O.C68=O.N57 more soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.
c17cccc%10c1.[C@H]19C[C@]6(O)ON1.c18ccc(F)cc1.c1%10noc9n1.CCC5=O.C68=O.N57
c17cccc%10c1.[C@H]19CCCN6C1.c18ccc(F)cc1.c1%10noc9n1.CCC5=O.C68=O.N57
c17cccc%10c1.[C@H]19C[C@]6(O)ON1.c18ccc(F)cc1.c1%10noc9n1.CCC5=O.C68=O.N57
203
{ "fragment_index": 0, "new_substring": "[C@H]1&C[C@]&(O)ON1", "old_substring": "[C@H]19CCCN6C1" }
Can you make molecule c14c5cc9cc16.[NH+]17CCNC(=O)[C@@H]18.CC3.O34.O5C.C79.C8C.O6C more soluble in water and lower permeability? The output molecule should be similar to the input molecule.
c14c5cc9cc16.[NH+]17CCNC(=O)[C@@H]18.CC3.C3(=O)C(=O)NO4.O5C.C79.C8C.O6C
c14c5cc9cc16.[NH+]17CCNC(=O)[C@@H]18.CC3.O34.O5C.C79.C8C.O6C
c14c5cc9cc16.[NH+]17CCNC(=O)[C@@H]18.CC3.C3(=O)C(=O)NO4.O5C.C79.C8C.O6C
206
{ "fragment_index": 0, "new_substring": "C&(=O)C(=O)NO&", "old_substring": "O34" }
Can you make molecule c14ccc3c(Cl)c1Cl.N13CCOCC1.[NH3+][C@@H]4CO more soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.
c14ccc3c(Cl)c1Cl.N3C1=[NH+]CCC1.[NH3+][C@@H]4CO
c14ccc3c(Cl)c1Cl.N13CCOCC1.[NH3+][C@@H]4CO
c14ccc3c(Cl)c1Cl.N3C1=[NH+]CCC1.[NH3+][C@@H]4CO
203
{ "fragment_index": 0, "new_substring": "N&C1=[NH+]CCC1", "old_substring": "N13CCOCC1" }
Can you make molecule c13ccc8cc1.C17CCOCC1.c16cc[nH]n1.[C@@H]478.CO3.[NH2+]45.C56 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
c13ccc8cc1.C17(C)COC(=O)OC1.c16cc[nH]n1.[C@@H]478.CO3.[NH2+]45.C56
c13ccc8cc1.C17CCOCC1.c16cc[nH]n1.[C@@H]478.CO3.[NH2+]45.C56
c13ccc8cc1.C17(C)COC(=O)OC1.c16cc[nH]n1.[C@@H]478.CO3.[NH2+]45.C56
107
{ "fragment_index": 0, "new_substring": "C1&(C)COC(=O)OC1", "old_substring": "C17CCOCC1" }
Can you make molecule c16ccc5c2ncccc12.Cc1cc7no1.C7C4=O.O5C(F)F.N46 more like a drug? The output molecule should be similar to the input molecule.
c16ccc5c2ncccc12.CC1CC7C1.C7C4=O.O5C(F)F.N46
c16ccc5c2ncccc12.Cc1cc7no1.C7C4=O.O5C(F)F.N46
c16ccc5c2ncccc12.CC1CC7C1.C7C4=O.O5C(F)F.N46
103
{ "fragment_index": 0, "new_substring": "CC1CC&C1", "old_substring": "Cc1cc7no1" }
Can you make molecule c18c[nH]c2ccccc12.N14CCN5CC1.c17cccc(F)c1.[C@@H]6(C8)C4=O.CC3=O.C57=O.N36 with more hydrogen bond donors? The output molecule should be similar to the input molecule.
c18c[nH]c2ccccc12.N4C1=NCN5CN1.c17cccc(F)c1.[C@@H]6(C8)C4=O.CC3=O.C57=O.N36
c18c[nH]c2ccccc12.N14CCN5CC1.c17cccc(F)c1.[C@@H]6(C8)C4=O.CC3=O.C57=O.N36
c18c[nH]c2ccccc12.N4C1=NCN5CN1.c17cccc(F)c1.[C@@H]6(C8)C4=O.CC3=O.C57=O.N36
108
{ "fragment_index": 0, "new_substring": "N&C1=NCN&CN1", "old_substring": "N14CCN5CC1" }
Can you make molecule c17nc2ccccc2[nH]1.[C@@H]16CCS(=O)(=O)C1.O=C3CC7.C5CC4=O.N35.N46 lower permeability? The output molecule should be similar to the input molecule.
c17nc2ccccc2[nH]1.[C@@H]16CCS(=O)(=O)C1.O=C3CC7.C[C@H]5C(=O)NO4.N35.N46
c17nc2ccccc2[nH]1.[C@@H]16CCS(=O)(=O)C1.O=C3CC7.C5CC4=O.N35.N46
c17nc2ccccc2[nH]1.[C@@H]16CCS(=O)(=O)C1.O=C3CC7.C[C@H]5C(=O)NO4.N35.N46
106
{ "fragment_index": 0, "new_substring": "C[C@H]&C(=O)NO&", "old_substring": "C5CC4=O" }
Can you make molecule O=C3CCC(=O)N1CCC(c2ccccc2)=N1.c14ccccc1F.N34 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
O=C3CCC(=O)N1CCC(c2ccccc2)=N1.c14nc2ccccn2c1F.N34
O=C3CCC(=O)N1CCC(c2ccccc2)=N1.c14ccccc1F.N34
O=C3CCC(=O)N1CCC(c2ccccc2)=N1.c14nc2ccccn2c1F.N34
107
{ "fragment_index": 0, "new_substring": "c1&nc2ccccn2c1F", "old_substring": "c14ccccc1F" }
Can you make molecule c14ccc7c5c1.C18CCN6CC1.S6(C)(=O)=O.C38=O.CO4.N37.O5C more soluble in water? The output molecule should be similar to the input molecule.
c14ccc7c5c1.C[C@]18CN6CCO1.S6(C)(=O)=O.C38=O.CO4.N37.O5C
c14ccc7c5c1.C18CCN6CC1.S6(C)(=O)=O.C38=O.CO4.N37.O5C
c14ccc7c5c1.C[C@]18CN6CCO1.S6(C)(=O)=O.C38=O.CO4.N37.O5C
101
{ "fragment_index": 0, "new_substring": "C[C@]1&CN&CCO1", "old_substring": "C18CCN6CC1" }
Can you make molecule N14C(=O)C=3S/C1=N\S(=O)(=O)c1cccs1.C=3c1ccccc1F.C=CC4 more like a drug? The output molecule should be similar to the input molecule.
N14C(=O)C=3S/C1=N\S(=O)(=O)c1cccs1.N3[C@H]1CCCc2occc21.C=CC4
N14C(=O)C=3S/C1=N\S(=O)(=O)c1cccs1.C=3c1ccccc1F.C=CC4
N14C(=O)C=3S/C1=N\S(=O)(=O)c1cccs1.N3[C@H]1CCCc2occc21.C=CC4
103
{ "fragment_index": 0, "new_substring": "N&[C@H]1CCCc2occc21", "old_substring": "C=3c1ccccc1F" }
Can you make molecule c16cc([C@H]2C(C4=O)=C(C)Nc3ncnn32)ccc17.c18ccc(C)cc1C.C5(C)C.CO6.N48.O57 more soluble in water? The output molecule should be similar to the input molecule.
c16cc([C@H]2C(C4=O)=C(C)Nc3ncnn32)ccc17.c18ccc(C)cc1C.C5(C)C.CC(=O)NO6.N48.O57
c16cc([C@H]2C(C4=O)=C(C)Nc3ncnn32)ccc17.c18ccc(C)cc1C.C5(C)C.CO6.N48.O57
c16cc([C@H]2C(C4=O)=C(C)Nc3ncnn32)ccc17.c18ccc(C)cc1C.C5(C)C.CC(=O)NO6.N48.O57
101
{ "fragment_index": 0, "new_substring": "CC(=O)NO&", "old_substring": "CO6" }
Can you make molecule CC[C@@H]3C2=O.c16nncn1C.c14nnc5s1.C5(C)C.S36.N24 less soluble in water? The output molecule should be similar to the input molecule.
CC[C@@H]3C2=O.c16nncn1C.c14nnc5s1.CCCC5(C)C.S36.N24
CC[C@@H]3C2=O.c16nncn1C.c14nnc5s1.C5(C)C.S36.N24
CC[C@@H]3C2=O.c16nncn1C.c14nnc5s1.CCCC5(C)C.S36.N24
102
{ "fragment_index": 0, "new_substring": "CCCC&(C)C", "old_substring": "C5(C)C" }
Can you make molecule n16nc2n(c1=O)CCCCC2.[C@H]15CCS(=O)(=O)C1.C3(=O)C6.N345.CC4 higher permeability? The output molecule should be similar to the input molecule.
n16nc2n(c1=O)CCCCC2.[C@H]15OC1(C)C.C3(=O)C6.N345.CC4
n16nc2n(c1=O)CCCCC2.[C@H]15CCS(=O)(=O)C1.C3(=O)C6.N345.CC4
n16nc2n(c1=O)CCCCC2.[C@H]15OC1(C)C.C3(=O)C6.N345.CC4
105
{ "fragment_index": 0, "new_substring": "[C@H]1&OC1(C)C", "old_substring": "[C@H]15CCS(=O)(=O)C1" }
Can you make molecule [C@@H]15C[NH+]2CCN1CC2.c16ccc(Cl)s1.[C@@H]45C6.CC3.[NH2+]34 less soluble in water? The output molecule should be similar to the input molecule.
[C@@H]15C[NH+]2CCN1CC2.c16ccc(Cl)s1.[C@@H]45C6.C3CCCS.[NH2+]34
[C@@H]15C[NH+]2CCN1CC2.c16ccc(Cl)s1.[C@@H]45C6.CC3.[NH2+]34
[C@@H]15C[NH+]2CCN1CC2.c16ccc(Cl)s1.[C@@H]45C6.C3CCCS.[NH2+]34
102
{ "fragment_index": 0, "new_substring": "C&CCCS", "old_substring": "CC3" }
Can you make molecule Cn1nncc15.C16CCCCC1.[NH+]234.C14CC1.C25.C36 higher permeability? The output molecule should be similar to the input molecule.
Cn1ncc(Br)c15.C16CCCCC1.[NH+]234.C14CC1.C25.C36
Cn1nncc15.C16CCCCC1.[NH+]234.C14CC1.C25.C36
Cn1ncc(Br)c15.C16CCCCC1.[NH+]234.C14CC1.C25.C36
105
{ "fragment_index": 0, "new_substring": "Cn1ncc(Br)c1&", "old_substring": "Cn1nncc15" }
Can you make molecule n14c(=O)c2c(nc3n2[C@H](C)C(C)=NN3C)n(C)c1=O.C=CC4 less soluble in water? The output molecule should be similar to the input molecule.
n14c(=O)c2c(nc3n2[C@H](C)C(C)=NN3C)n(C)c1=O.C=C(Cl)C4
n14c(=O)c2c(nc3n2[C@H](C)C(C)=NN3C)n(C)c1=O.C=CC4
n14c(=O)c2c(nc3n2[C@H](C)C(C)=NN3C)n(C)c1=O.C=C(Cl)C4
102
{ "fragment_index": 0, "new_substring": "C=C(Cl)C&", "old_substring": "C=CC4" }
Can you make molecule n18c(=O)oc2cc(S6(=O)=O)ccc21.Cc1ccc7c(Cl)c1.N16CCCCC1.C5(=O)C8.N57 higher permeability? The output molecule should be similar to the input molecule.
n18c(=O)oc2cc(S6(=O)=O)ccc21.Cc1ccc7c(Cl)c1.N16CCCCC1.[C@@]15(F)CCN8C1.N57
n18c(=O)oc2cc(S6(=O)=O)ccc21.Cc1ccc7c(Cl)c1.N16CCCCC1.C5(=O)C8.N57
n18c(=O)oc2cc(S6(=O)=O)ccc21.Cc1ccc7c(Cl)c1.N16CCCCC1.[C@@]15(F)CCN8C1.N57
105
{ "fragment_index": 0, "new_substring": "[C@@]1&(F)CCN&C1", "old_substring": "C5(=O)C8" }
Can you make molecule c19c6nc(C)nc1C.c15cccc8c1.N16CCN4CC1.c17cccc(Br)c1.C47=O.CO5.C89 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
c19c6nc(C)nc1C.c15cc8cc(O)c1O.N16CCN4CC1.c17cccc(Br)c1.C47=O.CO5.C89
c19c6nc(C)nc1C.c15cccc8c1.N16CCN4CC1.c17cccc(Br)c1.C47=O.CO5.C89
c19c6nc(C)nc1C.c15cc8cc(O)c1O.N16CCN4CC1.c17cccc(Br)c1.C47=O.CO5.C89
107
{ "fragment_index": 0, "new_substring": "c1&cc&cc(O)c1O", "old_substring": "c15cccc8c1" }
Can you make molecule [O-][n+]1c2c([n+]([O-])c3cc5c(F)cc31)CCC2.N15CCCC1 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
[O-][n+]1c2c([n+]([O-])c3cc5c(F)cc31)CCC2.N15C(=O)CSCC1=O
[O-][n+]1c2c([n+]([O-])c3cc5c(F)cc31)CCC2.N15CCCC1
[O-][n+]1c2c([n+]([O-])c3cc5c(F)cc31)CCC2.N15C(=O)CSCC1=O
107
{ "fragment_index": 0, "new_substring": "N1&C(=O)CSCC1=O", "old_substring": "N15CCCC1" }
Can you make molecule c16ccc7c(F)c1.Cc1ccc9cc1.c19nnc8o1.N17CCCC1.[C@H]58C.N56 with more hydrogen bond donors? The output molecule should be similar to the input molecule.
c16ccc7c(F)c1.Cc1ccc9cc1.c19nnc8o1.[NH+]17CCC(N)CC1.[C@H]58C.N56
c16ccc7c(F)c1.Cc1ccc9cc1.c19nnc8o1.N17CCCC1.[C@H]58C.N56
c16ccc7c(F)c1.Cc1ccc9cc1.c19nnc8o1.[NH+]17CCC(N)CC1.[C@H]58C.N56
108
{ "fragment_index": 0, "new_substring": "[NH+]1&CCC(N)CC1", "old_substring": "N17CCCC1" }
Can you make molecule [C@H]19Cc2ccccc2[C@H]1O.c15cccc7c1.c16nnc8s1.CO5.N67.S89 less like a drug? The output molecule should be similar to the input molecule.
[C@H]19Cc2ccccc2[C@H]1O.c15cccc7c1.c16nnc8s1.CONC5=O.N67.S89
[C@H]19Cc2ccccc2[C@H]1O.c15cccc7c1.c16nnc8s1.CO5.N67.S89
[C@H]19Cc2ccccc2[C@H]1O.c15cccc7c1.c16nnc8s1.CONC5=O.N67.S89
104
{ "fragment_index": 0, "new_substring": "CONC&=O", "old_substring": "CO5" }
Can you make molecule c17ccc2c(c1)C(=O)NC2=O.[C@@]15(C)C[C@H]6C1(C)C.N46C.C47=O.CO5 with more hydrogen bond donors? The output molecule should be similar to the input molecule.
c17ccc2c(c1)C(=O)NC2=O.[C@@]15(C)C[C@H]6C1(C)C.N46C.C4(=O)NNc1nc7no1.CO5
c17ccc2c(c1)C(=O)NC2=O.[C@@]15(C)C[C@H]6C1(C)C.N46C.C47=O.CO5
c17ccc2c(c1)C(=O)NC2=O.[C@@]15(C)C[C@H]6C1(C)C.N46C.C4(=O)NNc1nc7no1.CO5
108
{ "fragment_index": 0, "new_substring": "C&(=O)NNc1nc&no1", "old_substring": "C47=O" }
Can you make molecule C[C@H]2C1=O.C3C(=O)[O-].C4(C)(C)C.N1(C)C.[NH+]234 more like a drug? The output molecule should be similar to the input molecule.
C[C@H]2C1=O.C3C(=O)[O-].C4(C)(C)C.N11CCC(C)(C)C1.[NH+]234
C[C@H]2C1=O.C3C(=O)[O-].C4(C)(C)C.N1(C)C.[NH+]234
C[C@H]2C1=O.C3C(=O)[O-].C4(C)(C)C.N11CCC(C)(C)C1.[NH+]234
103
{ "fragment_index": 0, "new_substring": "N1&CCC(C)(C)C1", "old_substring": "N1(C)C" }
Can you make molecule C4[C@@H](C)CO.C3C1=O.C#CC2.N23.N14 more soluble in water and lower permeability? The output molecule should be similar to the input molecule.
C4[C@@H](C)CO.C3C1=O.C#CC2.N2C1=NCN3CN1.N14
C4[C@@H](C)CO.C3C1=O.C#CC2.N23.N14
C4[C@@H](C)CO.C3C1=O.C#CC2.N2C1=NCN3CN1.N14
206
{ "fragment_index": 0, "new_substring": "N&C1=NCN&CN1", "old_substring": "N23" }
Can you make molecule c17cc2nc9cc%10n2n1.n18cc6cn1.c19ccccc1.c1%10ccccc1.CCC8.C57=O.N56 with more hydrogen bond donors? The output molecule should be similar to the input molecule.
c17cc2nc9cc%10n2n1.NNc1nc8cc6n1.c19ccccc1.c1%10ccccc1.CCC8.C57=O.N56
c17cc2nc9cc%10n2n1.n18cc6cn1.c19ccccc1.c1%10ccccc1.CCC8.C57=O.N56
c17cc2nc9cc%10n2n1.NNc1nc8cc6n1.c19ccccc1.c1%10ccccc1.CCC8.C57=O.N56
108
{ "fragment_index": 0, "new_substring": "NNc1nc&cc&n1", "old_substring": "n18cc6cn1" }
Can you make molecule c14ccc(F)cc16.c17cc(Br)cs1.C2(=O)C3=O.CO4.N26.N35.C57 more soluble in water? The output molecule should be similar to the input molecule.
c14ccc(F)cc16.c17ncc(Br)s1.C2(=O)C3=O.CO4.N26.N35.C57
c14ccc(F)cc16.c17cc(Br)cs1.C2(=O)C3=O.CO4.N26.N35.C57
c14ccc(F)cc16.c17ncc(Br)s1.C2(=O)C3=O.CO4.N26.N35.C57
101
{ "fragment_index": 0, "new_substring": "c1&ncc(Br)s1", "old_substring": "c17cc(Br)cs1" }
Can you make molecule Cc1cc4cc2c1C(=O)C=5O2.C=5c1ccccn1.c16cccs1.C3(=O)C6.O34 more like a drug? The output molecule should be similar to the input molecule.
Cc1cc4cc2c1C(=O)C=5O2.C=5c1ccccn1.c16cccs1.C3(=O)N1CCCCN1C6=O.O34
Cc1cc4cc2c1C(=O)C=5O2.C=5c1ccccn1.c16cccs1.C3(=O)C6.O34
Cc1cc4cc2c1C(=O)C=5O2.C=5c1ccccn1.c16cccs1.C3(=O)N1CCCCN1C6=O.O34
103
{ "fragment_index": 0, "new_substring": "C&(=O)N1CCCCN1C&=O", "old_substring": "C3(=O)C6" }
Can you make molecule [NH+]14CC[C@]2(CCCN6C2=O)C1.Cn1cnnc15.C16CCCC1.C45 more soluble in water and higher permeability? The output molecule should be similar to the input molecule.
[NH+]14CC[C@]2(CCCN6C2=O)C1.CC1C[NH+]5C1.C16CCCC1.C45
[NH+]14CC[C@]2(CCCN6C2=O)C1.Cn1cnnc15.C16CCCC1.C45
[NH+]14CC[C@]2(CCCN6C2=O)C1.CC1C[NH+]5C1.C16CCCC1.C45
205
{ "fragment_index": 0, "new_substring": "CC1C[NH+]&C1", "old_substring": "Cn1cnnc15" }
Can you make molecule c17cccc9c1.c18cncc(C)c1.CC[C@@H](C)C3=O.C4(=O)C5=O.N37.C69.N46.N58 with more hydrogen bond donors? The output molecule should be similar to the input molecule.
c17cccc9c1.c18cncc(C)c1.CC[C@@H](C)C3=O.C4(=O)C(=O)NNC5=O.N37.C69.N46.N58
c17cccc9c1.c18cncc(C)c1.CC[C@@H](C)C3=O.C4(=O)C5=O.N37.C69.N46.N58
c17cccc9c1.c18cncc(C)c1.CC[C@@H](C)C3=O.C4(=O)C(=O)NNC5=O.N37.C69.N46.N58
108
{ "fragment_index": 0, "new_substring": "C&(=O)C(=O)NNC&=O", "old_substring": "C4(=O)C5=O" }
Can you make molecule C6C1=c2ccccc2=[NH+]C1.[C@H]17NN=C2C=CC=C[C@H]21.[C@@H]18CCC[NH+]6C1.O=C47.N45.C58 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
C6C1=c2ccccc2=[NH+]C1.[C@H]17NN=C2C=CC=C[C@H]21.[C@@H]18CCC[NH+]6C1.O=C(C4)C7=O.N45.C58
C6C1=c2ccccc2=[NH+]C1.[C@H]17NN=C2C=CC=C[C@H]21.[C@@H]18CCC[NH+]6C1.O=C47.N45.C58
C6C1=c2ccccc2=[NH+]C1.[C@H]17NN=C2C=CC=C[C@H]21.[C@@H]18CCC[NH+]6C1.O=C(C4)C7=O.N45.C58
107
{ "fragment_index": 0, "new_substring": "O=C(C&)C&=O", "old_substring": "O=C47" }
Can you make molecule c17cc3c(O)cc1Br.C156CC[NH+]4CC1.CC5.C6O.C47.O3C lower permeability? The output molecule should be similar to the input molecule.
c17cc3c(O)cc1Br.C156CC[NH+]4CC1.CC5.C6(=O)CO.C47.O3C
c17cc3c(O)cc1Br.C156CC[NH+]4CC1.CC5.C6O.C47.O3C
c17cc3c(O)cc1Br.C156CC[NH+]4CC1.CC5.C6(=O)CO.C47.O3C
106
{ "fragment_index": 0, "new_substring": "C&(=O)CO", "old_substring": "C6O" }
Can you make molecule c1%10ccc%11cc1F.N14CCN5CC1.N78%10.C34=O.C56=O.N6(C)C.CC7.C8C.C9%11.N39 more soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
c1%10ccc%11cc1F.N14CCN5CC1.N78%10.C34=O.C56=O.N6(C)C.CC7.C8(CO)CO.C9%11.N39
c1%10ccc%11cc1F.N14CCN5CC1.N78%10.C34=O.C56=O.N6(C)C.CC7.C8C.C9%11.N39
c1%10ccc%11cc1F.N14CCN5CC1.N78%10.C34=O.C56=O.N6(C)C.CC7.C8(CO)CO.C9%11.N39
201
{ "fragment_index": 0, "new_substring": "C&(CO)CO", "old_substring": "C8C" }
Can you make molecule n16cnc2ccccc21.c15ccc(Cl)cc1.N14CCC7CC1.O=C45.C67 less like a drug? The output molecule should be similar to the input molecule.
n16cnc2ccccc21.c15ccc(Cl)cc1.N14CCC7CC1.O=C4CCC5=O.C67
n16cnc2ccccc21.c15ccc(Cl)cc1.N14CCC7CC1.O=C45.C67
n16cnc2ccccc21.c15ccc(Cl)cc1.N14CCC7CC1.O=C4CCC5=O.C67
104
{ "fragment_index": 0, "new_substring": "O=C&CCC&=O", "old_substring": "O=C45" }
Can you make molecule O[C@H]1CCCC[C@@H]15.[NH+]15CCN4CC1.c16cnn7c1.c17ccccc1.C46 more soluble in water? The output molecule should be similar to the input molecule.
O[C@H]1CCCC[C@@H]15.[NH+]15CCN4CC1.c16cnn7c1.Oc1ccc7cc1F.C46
O[C@H]1CCCC[C@@H]15.[NH+]15CCN4CC1.c16cnn7c1.c17ccccc1.C46
O[C@H]1CCCC[C@@H]15.[NH+]15CCN4CC1.c16cnn7c1.Oc1ccc7cc1F.C46
101
{ "fragment_index": 0, "new_substring": "Oc1ccc&cc1F", "old_substring": "c17ccccc1" }
Can you make molecule c15nn(C)c(=O)n14.N13CCC5CC1.C=CCCC3=O.C14CCCC1 less like a drug? The output molecule should be similar to the input molecule.
c15nn(C)c(=O)n14.N13CCC5CC1.C=CCCCC3=O.C14CCCC1
c15nn(C)c(=O)n14.N13CCC5CC1.C=CCCC3=O.C14CCCC1
c15nn(C)c(=O)n14.N13CCC5CC1.C=CCCCC3=O.C14CCCC1
104
{ "fragment_index": 0, "new_substring": "C=CCCCC&=O", "old_substring": "C=CCCC3=O" }
Can you make molecule c17ccc2c(c1)CCCC2.N15CC[NH+]6CC1.C3(=O)[C@@H]5C.C6CCO.C[C@H]47.N34 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
c17ccc2c(c1)CCCC2.N15CC[NH+]6CC1.C3(=O)[C@@H]5C.CN6CN1CCOC1=S.C[C@H]47.N34
c17ccc2c(c1)CCCC2.N15CC[NH+]6CC1.C3(=O)[C@@H]5C.C6CCO.C[C@H]47.N34
c17ccc2c(c1)CCCC2.N15CC[NH+]6CC1.C3(=O)[C@@H]5C.CN6CN1CCOC1=S.C[C@H]47.N34
107
{ "fragment_index": 0, "new_substring": "CN&CN1CCOC1=S", "old_substring": "C6CCO" }
Can you make molecule c14[nH+]c2ccccc2n1C.C[C@@H]3CCCO.N34 higher permeability? The output molecule should be similar to the input molecule.
c14[nH+]c2ccccc2n1C.C[C@@H](CC3)CCS.N34
c14[nH+]c2ccccc2n1C.C[C@@H]3CCCO.N34
c14[nH+]c2ccccc2n1C.C[C@@H](CC3)CCS.N34
105
{ "fragment_index": 0, "new_substring": "C[C@@H](CC&)CCS", "old_substring": "C[C@@H]3CCCO" }
Can you make molecule N18C(=O)Nc2ccccc2[C@]1(O)C4=O.c15cccc8c1.c17ccccc1.CO5.N46.C67 less soluble in water? The output molecule should be similar to the input molecule.
N18C(=O)Nc2ccccc2[C@]1(O)C4=O.c15cccc8c1.c17ccccc1.COCS5.N46.C67
N18C(=O)Nc2ccccc2[C@]1(O)C4=O.c15cccc8c1.c17ccccc1.CO5.N46.C67
N18C(=O)Nc2ccccc2[C@]1(O)C4=O.c15cccc8c1.c17ccccc1.COCS5.N46.C67
102
{ "fragment_index": 0, "new_substring": "COCS&", "old_substring": "CO5" }
Can you make molecule c14cccnc1Cl.c15ccsc1.CN23.C24=O.C35 more like a drug? The output molecule should be similar to the input molecule.
c14ccccc1O.c15ccsc1.CN23.C24=O.C35
c14cccnc1Cl.c15ccsc1.CN23.C24=O.C35
c14ccccc1O.c15ccsc1.CN23.C24=O.C35
103
{ "fragment_index": 0, "new_substring": "c1&ccccc1O", "old_substring": "c14cccnc1Cl" }
Can you make molecule c15cc(C)ccc1[N+](=O)[O-].c13ccc(C)cc14.[C@H]16CCCN15.C26=O.CO3.N24 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
c15cc(C)ccc1[N+](=O)[O-].c13ccc(C)cc14.[C@H]16CCCN15.N12CCN6C(=O)C1.CO3.N24
c15cc(C)ccc1[N+](=O)[O-].c13ccc(C)cc14.[C@H]16CCCN15.C26=O.CO3.N24
c15cc(C)ccc1[N+](=O)[O-].c13ccc(C)cc14.[C@H]16CCCN15.N12CCN6C(=O)C1.CO3.N24
107
{ "fragment_index": 0, "new_substring": "N1&CCN&C(=O)C1", "old_substring": "C26=O" }
Can you make molecule O4S(=O)(=O)c1ccc2c(c1)C(=O)NCC2.c15cc4ccc1Cl.CC5 higher permeability? The output molecule should be similar to the input molecule.
O4S(=O)(=O)c1cccnc1.c15cc4ccc1Cl.CC5
O4S(=O)(=O)c1ccc2c(c1)C(=O)NCC2.c15cc4ccc1Cl.CC5
O4S(=O)(=O)c1cccnc1.c15cc4ccc1Cl.CC5
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 c1%10ccc9cc1.c18ncoc1C.[C@@H]59C.C34=O.CC7.S7%10.N35.N46.C68 more soluble in water? The output molecule should be similar to the input molecule.
c1%10ccc9cc1.c18ncoc1C.[C@@H]59C.C3(=O)NO4.CC7.S7%10.N35.N46.C68
c1%10ccc9cc1.c18ncoc1C.[C@@H]59C.C34=O.CC7.S7%10.N35.N46.C68
c1%10ccc9cc1.c18ncoc1C.[C@@H]59C.C3(=O)NO4.CC7.S7%10.N35.N46.C68
101
{ "fragment_index": 0, "new_substring": "C&(=O)NO&", "old_substring": "C34=O" }
Can you make molecule C[C@@H]1CC(=O)c2cc6c(=O)[nH]c2C1.c15ccccc1Cl.C46=O.N45 more soluble in water? The output molecule should be similar to the input molecule.
C[C@@H]1CC(=O)c2cc6c(=O)[nH]c2C1.c15ccccc1Cl.C4(=O)NO6.N45
C[C@@H]1CC(=O)c2cc6c(=O)[nH]c2C1.c15ccccc1Cl.C46=O.N45
C[C@@H]1CC(=O)c2cc6c(=O)[nH]c2C1.c15ccccc1Cl.C4(=O)NO6.N45
101
{ "fragment_index": 0, "new_substring": "C&(=O)NO&", "old_substring": "C46=O" }
Can you make molecule Cc1ccc2nc9sc2c1.c1%10ccc8cc1.c1%11nc%12cs1.c1%12ccco1.C6%10=O.N69.O78.C7%11 less soluble in water? The output molecule should be similar to the input molecule.
Cc1ccc2nc9sc2c1.c1%10ccc8cc1.c1%11nc%12cs1.c1cc2ccoc2s1.C6%10=O.N69.O78.C7%11
Cc1ccc2nc9sc2c1.c1%10ccc8cc1.c1%11nc%12cs1.c1%12ccco1.C6%10=O.N69.O78.C7%11
Cc1ccc2nc9sc2c1.c1%10ccc8cc1.c1%11nc%12cs1.c1cc2ccoc2s1.C6%10=O.N69.O78.C7%11
102
{ "fragment_index": 0, "new_substring": "c1&cc2ccoc2s1", "old_substring": "c1%12ccco1" }
Can you make molecule c16ccc(S5(=O)=O)s1.C147CCOCC1.[NH+]4(C)C.CC6.N35.C37 lower permeability? The output molecule should be similar to the input molecule.
c16ccc(S5(=O)=O)s1.C147CCOCC1.[NH+]4(C)C.C6CN.N35.C37
c16ccc(S5(=O)=O)s1.C147CCOCC1.[NH+]4(C)C.CC6.N35.C37
c16ccc(S5(=O)=O)s1.C147CCOCC1.[NH+]4(C)C.C6CN.N35.C37
106
{ "fragment_index": 0, "new_substring": "C&CN", "old_substring": "CC6" }
Can you make molecule C2C(CC)(CC)CS.C=3C1.CC=3.O12 more soluble in water and lower permeability? The output molecule should be similar to the input molecule.
C2C(CC)(CC)CS.C=3C1.CNC(=S)N3.O12
C2C(CC)(CC)CS.C=3C1.CC=3.O12
C2C(CC)(CC)CS.C=3C1.CNC(=S)N3.O12
206
{ "fragment_index": 0, "new_substring": "CNC(=S)N&", "old_substring": "CC=3" }
Can you make molecule [C@@]126CC[C@@H](C[C@@H]1Br)C2.Cc1ccccc15.N15CCN4CC1.C46=O lower permeability? The output molecule should be similar to the input molecule.
[C@@]126CC[C@@H](C[C@@H]1Br)C2.Cc1ccccc15.N15CCN4C1=O.C46=O
[C@@]126CC[C@@H](C[C@@H]1Br)C2.Cc1ccccc15.N15CCN4CC1.C46=O
[C@@]126CC[C@@H](C[C@@H]1Br)C2.Cc1ccccc15.N15CCN4C1=O.C46=O
106
{ "fragment_index": 0, "new_substring": "N1&CCN&C1=O", "old_substring": "N15CCN4CC1" }
Can you make molecule c16cc8ccc1C.c17ccc9nc1.n19cncn1.CC4=O.C58=O.N46.N57 less like a drug? The output molecule should be similar to the input molecule.
c16cc8ccc1C.c17ccc9nc1Br.n19cncn1.CC4=O.C58=O.N46.N57
c16cc8ccc1C.c17ccc9nc1.n19cncn1.CC4=O.C58=O.N46.N57
c16cc8ccc1C.c17ccc9nc1Br.n19cncn1.CC4=O.C58=O.N46.N57
104
{ "fragment_index": 0, "new_substring": "c1&ccc&nc1Br", "old_substring": "c17ccc9nc1" }
Can you make molecule Cc1cc7ccc1Cl.c18ccncc1.C4CC#N.C3(=O)C5.N347.N56C.[C@H]68C with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
Cc1cc7ccc1Cl.c18cc2ncoc2cn1.C4CC#N.C3(=O)C5.N347.N56C.[C@H]68C
Cc1cc7ccc1Cl.c18ccncc1.C4CC#N.C3(=O)C5.N347.N56C.[C@H]68C
Cc1cc7ccc1Cl.c18cc2ncoc2cn1.C4CC#N.C3(=O)C5.N347.N56C.[C@H]68C
107
{ "fragment_index": 0, "new_substring": "c1&cc2ncoc2cn1", "old_substring": "c18ccncc1" }
Can you make molecule c19cc(=O)oc2c(C)c6ccc12.c18ccccc1.C5C4=O.C7CC#N.N478.CC9.O56 lower permeability? The output molecule should be similar to the input molecule.
c19cc(=O)oc2c(C)c6ccc12.c18ccccc1O.C5C4=O.C7CC#N.N478.CC9.O56
c19cc(=O)oc2c(C)c6ccc12.c18ccccc1.C5C4=O.C7CC#N.N478.CC9.O56
c19cc(=O)oc2c(C)c6ccc12.c18ccccc1O.C5C4=O.C7CC#N.N478.CC9.O56
106
{ "fragment_index": 0, "new_substring": "c1&ccccc1O", "old_substring": "c18ccccc1" }
Can you make molecule c16ccc(Cl)c(Cl)c1.c15ccc4nc1.N14CCCC1.O=C3C6.N35 more soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.
c16ccc(Cl)c(Cl)c1.c15ccc4nc1.N14CCCC1.O=C(C=3)NNC(=S)N6.N35
c16ccc(Cl)c(Cl)c1.c15ccc4nc1.N14CCCC1.O=C3C6.N35
c16ccc(Cl)c(Cl)c1.c15ccc4nc1.N14CCCC1.O=C(C=3)NNC(=S)N6.N35
203
{ "fragment_index": 0, "new_substring": "O=C(C=&)NNC(=S)N&", "old_substring": "O=C3C6" }
Can you make molecule c16n[nH]c(=S)n15.c14ccncc1F.C5C3.C24=O.CC6.N23 lower permeability? The output molecule should be similar to the input molecule.
c16n[nH]c(=S)n15.c14ccncc1F.C5C3.C2(=O)NNC4=O.CC6.N23
c16n[nH]c(=S)n15.c14ccncc1F.C5C3.C24=O.CC6.N23
c16n[nH]c(=S)n15.c14ccncc1F.C5C3.C2(=O)NNC4=O.CC6.N23
106
{ "fragment_index": 0, "new_substring": "C&(=O)NNC&=O", "old_substring": "C24=O" }
Can you make molecule c17ccc8cc1.[C@H]16CCC(=O)NC1.c18csc5n1.C46=O.CC7.N45 more soluble in water? The output molecule should be similar to the input molecule.
c17ccc8cc1.[C@H]16CCC(=O)NC1.c18csc5n1.N14CCN6C(=O)C1.CC7.N45
c17ccc8cc1.[C@H]16CCC(=O)NC1.c18csc5n1.C46=O.CC7.N45
c17ccc8cc1.[C@H]16CCC(=O)NC1.c18csc5n1.N14CCN6C(=O)C1.CC7.N45
101
{ "fragment_index": 0, "new_substring": "N1&CCN&C(=O)C1", "old_substring": "C46=O" }
Can you make molecule Cc1nc3c2c(n1)[C@@]1(C)CC[C@@H]2C1(C)C.c13ccccc1 lower permeability? The output molecule should be similar to the input molecule.
Cc1nc3c2c(n1)[C@@]1(C)CC[C@@H]2C1(C)C.c13ccccc1C=O
Cc1nc3c2c(n1)[C@@]1(C)CC[C@@H]2C1(C)C.c13ccccc1
Cc1nc3c2c(n1)[C@@]1(C)CC[C@@H]2C1(C)C.c13ccccc1C=O
106
{ "fragment_index": 0, "new_substring": "c1&ccccc1C=O", "old_substring": "c13ccccc1" }
Can you make molecule n18c(=O)oc2ccccc21.c17cc(C)sc16.C4(=O)C8.C37=O.CC5.O35.N46 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
n18c(=O)oc2ccccc21.c17nc6c(N)s1.C4(=O)C8.C37=O.CC5.O35.N46
n18c(=O)oc2ccccc21.c17cc(C)sc16.C4(=O)C8.C37=O.CC5.O35.N46
n18c(=O)oc2ccccc21.c17nc6c(N)s1.C4(=O)C8.C37=O.CC5.O35.N46
107
{ "fragment_index": 0, "new_substring": "c1&nc&c(N)s1", "old_substring": "c17cc(C)sc16" }
Can you make molecule N14CCc2cc(F)ccc2C1.n16nccc15.C3(=O)C4=O.CC[C@H]6C.N35 higher permeability? The output molecule should be similar to the input molecule.
N14CCc2cc(F)ccc2C1.n16cc5cc1Br.C3(=O)C4=O.CC[C@H]6C.N35
N14CCc2cc(F)ccc2C1.n16nccc15.C3(=O)C4=O.CC[C@H]6C.N35
N14CCc2cc(F)ccc2C1.n16cc5cc1Br.C3(=O)C4=O.CC[C@H]6C.N35
105
{ "fragment_index": 0, "new_substring": "n1&cc&cc1Br", "old_substring": "n16nccc15" }
Can you make molecule N13CCN4CC1.c15cccnc1.c16ccon1.O=C35.C46 higher permeability? The output molecule should be similar to the input molecule.
N13CCN4CC1.c15cccnc1.c16ccon1.S=C1SCN3CN15.C46
N13CCN4CC1.c15cccnc1.c16ccon1.O=C35.C46
N13CCN4CC1.c15cccnc1.c16ccon1.S=C1SCN3CN15.C46
105
{ "fragment_index": 0, "new_substring": "S=C1SCN&CN1&", "old_substring": "O=C35" }
Can you make molecule c15ccc(F)c(Cl)c1.[C@H]4(C)C3=O.CC2=O.N24.N35 higher permeability? The output molecule should be similar to the input molecule.
c15ccc(F)c(Cl)c1.[C@H]4(C)C3=O.CC2=O.c12cccc2ccc4cc12.N35
c15ccc(F)c(Cl)c1.[C@H]4(C)C3=O.CC2=O.N24.N35
c15ccc(F)c(Cl)c1.[C@H]4(C)C3=O.CC2=O.c12cccc2ccc4cc12.N35
105
{ "fragment_index": 0, "new_substring": "c1&cccc2ccc&cc12", "old_substring": "N24" }
Can you make molecule c15ccc(Cl)cc1.c14ccccc1.C2(=O)C3.CN24.N35 with more hydrogen bond donors? The output molecule should be similar to the input molecule.
c15ccc(Cl)cc1.c14ccccc1.C2(=O)C3.O=C2NNc1ccc4nn1.N35
c15ccc(Cl)cc1.c14ccccc1.C2(=O)C3.CN24.N35
c15ccc(Cl)cc1.c14ccccc1.C2(=O)C3.O=C2NNc1ccc4nn1.N35
108
{ "fragment_index": 0, "new_substring": "O=C&NNc1ccc&nn1", "old_substring": "CN24" }
Can you make molecule O=S1(=O)CC[C@@H]3C1.[C@H]14CCC[C@@H]15.[C@@H]15CCCC[NH2+]1.[NH2+]34 less like a drug? The output molecule should be similar to the input molecule.
O=S1(=O)CC[C@@H]3C1.[C@H]14CCC[C@@H]15.[C@@H]15CN2CCN1.[NH2+]34
O=S1(=O)CC[C@@H]3C1.[C@H]14CCC[C@@H]15.[C@@H]15CCCC[NH2+]1.[NH2+]34
O=S1(=O)CC[C@@H]3C1.[C@H]14CCC[C@@H]15.[C@@H]15CN2CCN1.[NH2+]34
104
{ "fragment_index": 0, "new_substring": "[C@@H]1&CN&CCN1", "old_substring": "[C@@H]15CCCC[NH2+]1" }
Can you make molecule c16nc2ccccc2s1.Cn1nccc17.N15CCOCC1.C37=O.N346.C4C5 less soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
c16nc2ccccc2s1.Cn1nccc17.N15CCOCC1.Cc1cc(=O)c3nn17.N346.C4C5
c16nc2ccccc2s1.Cn1nccc17.N15CCOCC1.C37=O.N346.C4C5
c16nc2ccccc2s1.Cn1nccc17.N15CCOCC1.Cc1cc(=O)c3nn17.N346.C4C5
202
{ "fragment_index": 0, "new_substring": "Cc1cc(=O)c&nn1&", "old_substring": "C37=O" }
Can you make molecule c18ccccc1.c17nccn1C.c16nccs1.C[C@H]46.C23=O.[C@H]578.N24.N35 more like a drug? The output molecule should be similar to the input molecule.
c18ccccc1.c17nccn1C.C16N=N1.C[C@H]46.C23=O.[C@H]578.N24.N35
c18ccccc1.c17nccn1C.c16nccs1.C[C@H]46.C23=O.[C@H]578.N24.N35
c18ccccc1.c17nccn1C.C16N=N1.C[C@H]46.C23=O.[C@H]578.N24.N35
103
{ "fragment_index": 0, "new_substring": "C1&N=N1", "old_substring": "c16nccs1" }
Can you make molecule O=C1OC(c2ccccc23)=NC1=4.C=4c1cccc(F)c1.O3C(F)F less soluble in water? The output molecule should be similar to the input molecule.
O=C1OC(c2ccccc23)=NC1=4.C=4c1ccc(Br)cc1.O3C(F)F
O=C1OC(c2ccccc23)=NC1=4.C=4c1cccc(F)c1.O3C(F)F
O=C1OC(c2ccccc23)=NC1=4.C=4c1ccc(Br)cc1.O3C(F)F
102
{ "fragment_index": 0, "new_substring": "C=&c1ccc(Br)cc1", "old_substring": "C=4c1cccc(F)c1" }
Can you make molecule [C@@H]17CCCC[C@H]16.N13CC[C@@H]8C1.C5CC(C)C.CC3=O.C48=O.N47.O56 more like a drug? The output molecule should be similar to the input molecule.
[C@@H]17CCCC[C@H]16.N13CC[C@@H]8C1.c15ccoc1.CC3=O.C48=O.N47.O56
[C@@H]17CCCC[C@H]16.N13CC[C@@H]8C1.C5CC(C)C.CC3=O.C48=O.N47.O56
[C@@H]17CCCC[C@H]16.N13CC[C@@H]8C1.c15ccoc1.CC3=O.C48=O.N47.O56
103
{ "fragment_index": 0, "new_substring": "c1&ccoc1", "old_substring": "C5CC(C)C" }
Can you make molecule c15ccccc16.C/[NH+]=C(/N2)N3.c14cc(C)on1.n16ccnc1.C24.C35 more soluble in water? The output molecule should be similar to the input molecule.
c15ccccc16.C/[NH+]=C(/N2)N3.c14cc(C)on1.n16ncc(N)c1C.C24.C35
c15ccccc16.C/[NH+]=C(/N2)N3.c14cc(C)on1.n16ccnc1.C24.C35
c15ccccc16.C/[NH+]=C(/N2)N3.c14cc(C)on1.n16ncc(N)c1C.C24.C35
101
{ "fragment_index": 0, "new_substring": "n1&ncc(N)c1C", "old_substring": "n16ccnc1" }
Can you make molecule N14CCC6CC1.c1%10ccc(F)cc1.c19ccccc1.O=C34.[C@H]789.C18CC1.N37.O56.C5%10 higher permeability? The output molecule should be similar to the input molecule.
N14CCC6CC1.c1%10ccc(F)cc1.c19ccccc1.C3CC4.[C@H]789.C18CC1.N37.O56.C5%10
N14CCC6CC1.c1%10ccc(F)cc1.c19ccccc1.O=C34.[C@H]789.C18CC1.N37.O56.C5%10
N14CCC6CC1.c1%10ccc(F)cc1.c19ccccc1.C3CC4.[C@H]789.C18CC1.N37.O56.C5%10
105
{ "fragment_index": 0, "new_substring": "C&CC&", "old_substring": "O=C34" }
Can you make molecule O=C(C3)C1=c2ccccc2=[NH+][C@@H]16.[C@H]15NN=C(C4)O1.[C@@H]14CCS(=O)(=O)C1.c16ccccc1.S35 less soluble in water? The output molecule should be similar to the input molecule.
O=C(C3)C1=c2ccccc2=[NH+][C@@H]16.[C@H]15NN=C(C4)O1.[C@@H]14CCS(=O)(=O)C1.Brc1cccc6c1.S35
O=C(C3)C1=c2ccccc2=[NH+][C@@H]16.[C@H]15NN=C(C4)O1.[C@@H]14CCS(=O)(=O)C1.c16ccccc1.S35
O=C(C3)C1=c2ccccc2=[NH+][C@@H]16.[C@H]15NN=C(C4)O1.[C@@H]14CCS(=O)(=O)C1.Brc1cccc6c1.S35
102
{ "fragment_index": 0, "new_substring": "Brc1cccc&c1", "old_substring": "c16ccccc1" }
Can you make molecule N14C(=O)C=3S/C1=N\S(=O)(=O)c1cccs1.C=3c1ccccc1F.C=CC4 less soluble in water? The output molecule should be similar to the input molecule.
N14C(=O)C=3S/C1=N\S(=O)(=O)c1cccs1.C=3c1c(F)cccc1Cl.C=CC4
N14C(=O)C=3S/C1=N\S(=O)(=O)c1cccs1.C=3c1ccccc1F.C=CC4
N14C(=O)C=3S/C1=N\S(=O)(=O)c1cccs1.C=3c1c(F)cccc1Cl.C=CC4
102
{ "fragment_index": 0, "new_substring": "C=&c1c(F)cccc1Cl", "old_substring": "C=3c1ccccc1F" }
Can you make molecule Cc1ccc9cn1.c1%10ccnc6c1.C5(C)(C)C.C34=O.C79.N37.N48.C8%10.O56 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
Cc1ccc9cn1.c1%10ccnc6c1.C5(C)(C)C.C3CC=4[O-].C79.N37.N48.C8%10.O56
Cc1ccc9cn1.c1%10ccnc6c1.C5(C)(C)C.C34=O.C79.N37.N48.C8%10.O56
Cc1ccc9cn1.c1%10ccnc6c1.C5(C)(C)C.C3CC=4[O-].C79.N37.N48.C8%10.O56
107
{ "fragment_index": 0, "new_substring": "C&CC=&[O-]", "old_substring": "C34=O" }
Can you make molecule N16C(=O)CC[C@@H]2C[NH+]5CC[C@@H]21.c17cc(C)ccc1C.C4C6.CO4.C57 lower permeability? The output molecule should be similar to the input molecule.
N16C(=O)CC[C@@H]2C[NH+]5CC[C@@H]21.c17cc(C)ccc1C.C4C6.C4(=O)NN.C57
N16C(=O)CC[C@@H]2C[NH+]5CC[C@@H]21.c17cc(C)ccc1C.C4C6.CO4.C57
N16C(=O)CC[C@@H]2C[NH+]5CC[C@@H]21.c17cc(C)ccc1C.C4C6.C4(=O)NN.C57
106
{ "fragment_index": 0, "new_substring": "C&(=O)NN", "old_substring": "CO4" }
Can you make molecule CC(C)[C@@H]3C2=O.c14ccc(Cl)cc1.c16nnc5o1.C5(C)(C)C.S36.N24 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
CC(C)[C@@H]3C2=O.c14ccc(Cl)cc1.c16nnc5o1.C5C(=O)N(C)OC.S36.N24
CC(C)[C@@H]3C2=O.c14ccc(Cl)cc1.c16nnc5o1.C5(C)(C)C.S36.N24
CC(C)[C@@H]3C2=O.c14ccc(Cl)cc1.c16nnc5o1.C5C(=O)N(C)OC.S36.N24
107
{ "fragment_index": 0, "new_substring": "C&C(=O)N(C)OC", "old_substring": "C5(C)(C)C" }
Can you make molecule C2(=O)[C@]67C(F)(F)F.c18cccc(C)n1.C34=O.CC5.O25.N37.N48.O6C higher permeability? The output molecule should be similar to the input molecule.
C2(=O)[C@]67C(F)(F)F.c18cccc(C)n1.C34=O.CC5.O25.N37.c14cc(C)c8c(C)c1.O6C
C2(=O)[C@]67C(F)(F)F.c18cccc(C)n1.C34=O.CC5.O25.N37.N48.O6C
C2(=O)[C@]67C(F)(F)F.c18cccc(C)n1.C34=O.CC5.O25.N37.c14cc(C)c8c(C)c1.O6C
105
{ "fragment_index": 0, "new_substring": "c1&cc(C)c&c(C)c1", "old_substring": "N48" }
Can you make molecule [C@H]15C(C(C)=O)=C(O)C(=O)N14.c13ccc5cc1.C4CO.CO3 more soluble in water? The output molecule should be similar to the input molecule.
[C@H]15C(C(C)=O)=C(O)C(=O)N14.c13ccc5cc1.C4(CO)(CO)CO.CO3
[C@H]15C(C(C)=O)=C(O)C(=O)N14.c13ccc5cc1.C4CO.CO3
[C@H]15C(C(C)=O)=C(O)C(=O)N14.c13ccc5cc1.C4(CO)(CO)CO.CO3
101
{ "fragment_index": 0, "new_substring": "C&(CO)(CO)CO", "old_substring": "C4CO" }
Can you make molecule O=C3CCC(=O)N1CCC(c2ccccc2)=N1.c16cccc4c1.c15ccccc1.N36.O45 less like a drug? The output molecule should be similar to the input molecule.
O=C3CCC(=O)N1CCC(c2ccccc2)=N1.c16cccc4c1.c15ccccc1.N3C(=N)S6.O45
O=C3CCC(=O)N1CCC(c2ccccc2)=N1.c16cccc4c1.c15ccccc1.N36.O45
O=C3CCC(=O)N1CCC(c2ccccc2)=N1.c16cccc4c1.c15ccccc1.N3C(=N)S6.O45
104
{ "fragment_index": 0, "new_substring": "N&C(=N)S&", "old_substring": "N36" }
Can you make molecule COC=2c1cccs1.C=2(C#N)C#N lower permeability? The output molecule should be similar to the input molecule.
COC=2c1cccs1.C=2(C#N)C(N)=O
COC=2c1cccs1.C=2(C#N)C#N
COC=2c1cccs1.C=2(C#N)C(N)=O
106
{ "fragment_index": 0, "new_substring": "C=&(C#N)C(N)=O", "old_substring": "C=2(C#N)C#N" }
Can you make molecule c15cc7nc2ccccc12.c16cccnc1.c17ccncc1.O=C35.N34.C46 more soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.
c15cc7nc2ccccc12.c16cccnc1.c17ccncc1.O=C(CC3)NNC(=O)C5.N34.C46
c15cc7nc2ccccc12.c16cccnc1.c17ccncc1.O=C35.N34.C46
c15cc7nc2ccccc12.c16cccnc1.c17ccncc1.O=C(CC3)NNC(=O)C5.N34.C46
203
{ "fragment_index": 0, "new_substring": "O=C(CC&)NNC(=O)C&", "old_substring": "O=C35" }
Can you make molecule c15c[nH]c2nccc(Cl)c12.c14ccccc1Cl.O=C35.N34 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
c15c[nH]c2nccc(Cl)c12.c14ccccc1Cl.O=C(C3)C5=O.N34
c15c[nH]c2nccc(Cl)c12.c14ccccc1Cl.O=C35.N34
c15c[nH]c2nccc(Cl)c12.c14ccccc1Cl.O=C(C3)C5=O.N34
107
{ "fragment_index": 0, "new_substring": "O=C(C&)C&=O", "old_substring": "O=C35" }
Can you make molecule Cc1nn(C)c2ncc6cc12.c18ccccc1.c17ccccc1.C4(=O)[C@@H]57.N46.S58 lower permeability? The output molecule should be similar to the input molecule.
Cc1nn(C)c2ncc6cc12.c18ccccc1.c17ccccc1.N14C(S5)=NN[C@@H]17.N46.S58
Cc1nn(C)c2ncc6cc12.c18ccccc1.c17ccccc1.C4(=O)[C@@H]57.N46.S58
Cc1nn(C)c2ncc6cc12.c18ccccc1.c17ccccc1.N14C(S5)=NN[C@@H]17.N46.S58
106
{ "fragment_index": 0, "new_substring": "N1&C(S&)=NN[C@@H]1&", "old_substring": "C4(=O)[C@@H]57" }
Can you make molecule c13ccccc16.N15CCO[C@@H](C)C1.C2(=O)[C@@H]5C.C4CC#N.N246.CO3 higher permeability? The output molecule should be similar to the input molecule.
c13ccccc16.N15CCO[C@@H](C)C1.C2(=O)[C@@H]5C.C4CCN=C=S.N246.CO3
c13ccccc16.N15CCO[C@@H](C)C1.C2(=O)[C@@H]5C.C4CC#N.N246.CO3
c13ccccc16.N15CCO[C@@H](C)C1.C2(=O)[C@@H]5C.C4CCN=C=S.N246.CO3
105
{ "fragment_index": 0, "new_substring": "C&CCN=C=S", "old_substring": "C4CC#N" }
Can you make molecule c12nonc13.ClC2(Cl)Cl.C3(Cl)(Cl)Cl more soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.
c12nonc13.CC(C)(O)CCNO2.C3(Cl)(Cl)Cl
c12nonc13.ClC2(Cl)Cl.C3(Cl)(Cl)Cl
c12nonc13.CC(C)(O)CCNO2.C3(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)C2.c14cccs1.[C@H]345.C15CC1.[NH2+]23 with more hydrogen bond donors? The output molecule should be similar to the input molecule.
CC[C@@H](C)[C@@H](O)C2.c14cccs1.[C@H]345.N5C1=NCC(=O)N1.[NH2+]23
CC[C@@H](C)[C@@H](O)C2.c14cccs1.[C@H]345.C15CC1.[NH2+]23
CC[C@@H](C)[C@@H](O)C2.c14cccs1.[C@H]345.N5C1=NCC(=O)N1.[NH2+]23
108
{ "fragment_index": 0, "new_substring": "N&C1=NCC(=O)N1", "old_substring": "C15CC1" }
Can you make molecule c15cc7nn1C.c16cccs1.C2(=O)C3=O.C7C(C)(C)C.CN24.C4C6.N35 with more hydrogen bond donors? The output molecule should be similar to the input molecule.
c15cc7nn1C.c16ccc(N)cc1N.C2(=O)C3=O.C7C(C)(C)C.CN24.C4C6.N35
c15cc7nn1C.c16cccs1.C2(=O)C3=O.C7C(C)(C)C.CN24.C4C6.N35
c15cc7nn1C.c16ccc(N)cc1N.C2(=O)C3=O.C7C(C)(C)C.CN24.C4C6.N35
108
{ "fragment_index": 0, "new_substring": "c1&ccc(N)cc1N", "old_substring": "c16cccs1" }
Can you make molecule c12c(F)cc3cc1Cl.[C@@H]3([NH3+])CO.CO2 more soluble in water and lower permeability? The output molecule should be similar to the input molecule.
c12c(F)cc3cc1Cl.N2C(N)=[NH2+].CO2
c12c(F)cc3cc1Cl.[C@@H]3([NH3+])CO.CO2
c12c(F)cc3cc1Cl.N2C(N)=[NH2+].CO2
206
{ "fragment_index": 0, "new_substring": "N2C(N)=[NH2+]", "old_substring": "[C@@H]3([NH3+])CO" }
Can you make molecule OC14[C@@H]2CC[C@H]1C[NH+]3C2.c15ccccc1.C4(F)(F)F.C35 with more hydrogen bond donors? The output molecule should be similar to the input molecule.
OC14[C@@H]2CC[C@H]1C[NH+]3C2.c15ccccc1.C4(CO)(CO)CO.C35
OC14[C@@H]2CC[C@H]1C[NH+]3C2.c15ccccc1.C4(F)(F)F.C35
OC14[C@@H]2CC[C@H]1C[NH+]3C2.c15ccccc1.C4(CO)(CO)CO.C35
108
{ "fragment_index": 0, "new_substring": "C&(CO)(CO)CO", "old_substring": "C4(F)(F)F" }
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Dataset Card for "full_molecule_editing_sft_safe"

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