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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 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 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 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 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 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 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(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 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 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 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 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 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#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 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 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 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[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 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 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 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 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 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 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 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 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 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 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" }
Can you make molecule CCC[C@H]1C(=O)NC(=O)C[C@H]1c1ccc(CC)s1 more soluble in water? The output molecule should be similar to the input molecule.
CC#CC(=O)[C@H]1C(=O)NC(=O)C[C@H]1c1ccc(CC)s1
CCC[C@H]1C(=O)NC(=O)C[C@H]1c1ccc(CC)s1
CC#CC(=O)[C@H]1C(=O)NC(=O)C[C@H]1c1ccc(CC)s1
101
{ "fragment_index": 0, "new_substring": "CC#CC&=O", "old_substring": "CCC3" }
Can you make molecule CCCn1c(C[C@@]2(O)CCC[NH2+]C2)nc2ccccc21 more soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.
CC(CO)(CO)n1c(C[C@@]2(O)CCC[NH2+]C2)nc2ccccc21
CCCn1c(C[C@@]2(O)CCC[NH2+]C2)nc2ccccc21
CC(CO)(CO)n1c(C[C@@]2(O)CCC[NH2+]C2)nc2ccccc21
203
{ "fragment_index": 0, "new_substring": "CC&(CO)CO", "old_substring": "CCC3" }
Can you make molecule O=C1C=C(c2cccs2)C[C@H](c2cccs2)[C@@H]1n1cnc([N+](=O)[O-])n1 more soluble in water and lower permeability? The output molecule should be similar to the input molecule.
Nc1n[nH]cc1S(=O)(=O)[C@@H]1C(=O)C=C(c2cccs2)C[C@@H]1c1cccs1
O=C1C=C(c2cccs2)C[C@H](c2cccs2)[C@@H]1n1cnc([N+](=O)[O-])n1
Nc1n[nH]cc1S(=O)(=O)[C@@H]1C(=O)C=C(c2cccs2)C[C@@H]1c1cccs1
206
{ "fragment_index": 0, "new_substring": "Nc1n[nH]cc1S&(=O)=O", "old_substring": "n13cnc([N+](=O)[O-])n1" }
Can you make molecule O=C(CN1CCCCCC1=O)Nc1cc2c(cc1Br)OCCO2 more soluble in water and lower permeability? The output molecule should be similar to the input molecule.
O=C(C=Nc1cc2c(cc1Br)OCCO2)NNC(=S)NN1CCCCCC1=O
O=C(CN1CCCCCC1=O)Nc1cc2c(cc1Br)OCCO2
O=C(C=Nc1cc2c(cc1Br)OCCO2)NNC(=S)NN1CCCCCC1=O
206
{ "fragment_index": 0, "new_substring": "O=C(C=&)NNC(=S)N&", "old_substring": "O=C3C5" }
Can you make molecule CC[C@@H]1CCCCN1C(=S)NC(=O)c1ccc(C)cc1 less soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
CC[C@@H]1CCCCN1C(=S)NC(=O)n1sc(-c2ccc(C)cc2)nc1=N
CC[C@@H]1CCCCN1C(=S)NC(=O)c1ccc(C)cc1
CC[C@@H]1CCCCN1C(=S)NC(=O)n1sc(-c2ccc(C)cc2)nc1=N
202
{ "fragment_index": 0, "new_substring": "C&(=O)n1sc&nc1=N", "old_substring": "C23=O" }
Can you make molecule CN(CC[NH+](C)C)C(=O)C[C@H]1COCCN1C(=O)c1ccc2[nH]nnc2c1 more soluble in water? The output molecule should be similar to the input molecule.
CN(CC[NH+](C)C)C(=O)C[C@H]1CC[NH+](C(=O)c2ccc3[nH]nnc3c2)C1
CN(CC[NH+](C)C)C(=O)C[C@H]1COCCN1C(=O)c1ccc2[nH]nnc2c1
CN(CC[NH+](C)C)C(=O)C[C@H]1CC[NH+](C(=O)c2ccc3[nH]nnc3c2)C1
101
{ "fragment_index": 0, "new_substring": "[C@H]1&CC[NH+]&C1", "old_substring": "[C@H]18COCCN14" }
Can you make molecule C[C@@H]1CCN(C(=O)Nc2ccc(O[C@@H]3CCOC3)cc2)[C@H](C)C1 more soluble in water and higher permeability? The output molecule should be similar to the input molecule.
C[C@@H]1CCN(N2CCN(Nc3ccc(O[C@@H]4CCOC4)cc3)CC2)[C@H](C)C1
C[C@@H]1CCN(C(=O)Nc2ccc(O[C@@H]3CCOC3)cc2)[C@H](C)C1
C[C@@H]1CCN(N2CCN(Nc3ccc(O[C@@H]4CCOC4)cc3)CC2)[C@H](C)C1
205
{ "fragment_index": 0, "new_substring": "N1&CCN&CC1", "old_substring": "C45=O" }
Can you make molecule CC(C)[C@@H](CNC(=O)N1CCc2ccc(Cl)cc2C1)c1cccnc1 more soluble in water? The output molecule should be similar to the input molecule.
CC(C)[C@@H](CNC(=O)NON1CCc2ccc(Cl)cc2C1)c1cccnc1
CC(C)[C@@H](CNC(=O)N1CCc2ccc(Cl)cc2C1)c1cccnc1
CC(C)[C@@H](CNC(=O)NON1CCc2ccc(Cl)cc2C1)c1cccnc1
101
{ "fragment_index": 0, "new_substring": "C&(=O)NO&", "old_substring": "C34=O" }
Can you make molecule CCC[NH2+][C@]1(C(=O)OCC)CC[C@H](n2cc(Cl)c(C)n2)C1 less soluble in water? The output molecule should be similar to the input molecule.
CCC[NH2+][C@]1(C(=O)OCC)CC[C@H](c2c(Cl)cc(C)nc2Cl)C1
CCC[NH2+][C@]1(C(=O)OCC)CC[C@H](n2cc(Cl)c(C)n2)C1
CCC[NH2+][C@]1(C(=O)OCC)CC[C@H](c2c(Cl)cc(C)nc2Cl)C1
102
{ "fragment_index": 0, "new_substring": "c1&c(Cl)cc(C)nc1Cl", "old_substring": "n18cc(Cl)c(C)n1" }
Can you make molecule Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)C=Cc1cc(Cl)c2c(c1)OCCCO2 more soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CCC(=Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[O-]
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)C=Cc1cc(Cl)c2c(c1)OCCCO2
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CCC(=Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[O-]
201
{ "fragment_index": 0, "new_substring": "C&CC=&C(=O)[O-]", "old_substring": "C3(=O)C=5" }
Can you make molecule CN(C)c1ccc(C=C2C=Cc3ccccc32)cc1F lower permeability? The output molecule should be similar to the input molecule.
CN(C)c1ccc(C=C2Cc3ccccc3C2=O)cc1F
CN(C)c1ccc(C=C2C=Cc3ccccc32)cc1F
CN(C)c1ccc(C=C2Cc3ccccc3C2=O)cc1F
106
{ "fragment_index": 0, "new_substring": "O=C1C=&Cc2ccccc21", "old_substring": "C1=5C=Cc2ccccc21" }
Can you make molecule Cc1nc(Cl)cc(Oc2ccc(Cl)c3ccccc23)n1 more soluble in water and lower permeability? The output molecule should be similar to the input molecule.
Cc1ncc(Oc2ccc(Cl)c3ccccc23)c(N)n1
Cc1nc(Cl)cc(Oc2ccc(Cl)c3ccccc23)n1
Cc1ncc(Oc2ccc(Cl)c3ccccc23)c(N)n1
206
{ "fragment_index": 0, "new_substring": "Cc1ncc&c(N)n1", "old_substring": "Cc1nc4cc(Cl)n1" }
Can you make molecule CC(C)CC[NH+]1CCN(Cc2ccc3c(c2)CCO3)CC1 lower permeability? The output molecule should be similar to the input molecule.
CC(CO)(CO)C[NH+]1CCN(Cc2ccc3c(c2)CCO3)CC1
CC(C)CC[NH+]1CCN(Cc2ccc3c(c2)CCO3)CC1
CC(CO)(CO)C[NH+]1CCN(Cc2ccc3c(c2)CCO3)CC1
106
{ "fragment_index": 0, "new_substring": "CC(C&)(CO)CO", "old_substring": "CC(C)CC4" }
Can you make molecule Cc1cccc(NC(=O)NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1C more soluble in water and higher permeability? The output molecule should be similar to the input molecule.
Cc1cccc(NN2CCN(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)CC2)c1C
Cc1cccc(NC(=O)NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1C
Cc1cccc(NN2CCN(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)CC2)c1C
205
{ "fragment_index": 0, "new_substring": "N1&CCN&CC1", "old_substring": "C45=O" }
Can you make molecule C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(=O)c1cccc2ncccc12 less soluble in water? The output molecule should be similar to the input molecule.
C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(=O)CC(C)(C)c1cccc2ncccc12
C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(=O)c1cccc2ncccc12
C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(=O)CC(C)(C)c1cccc2ncccc12
102
{ "fragment_index": 0, "new_substring": "C&(=O)CC&(C)C", "old_substring": "C58=O" }
Can you make molecule CCOc1ccc2[nH]c(SCC(=O)Nc3ccc(C#N)cc3)nc2c1 higher permeability? The output molecule should be similar to the input molecule.
CCOc1ccc2[nH]c(SCC(=O)Nc3ccc(C)cc3Cl)nc2c1
CCOc1ccc2[nH]c(SCC(=O)Nc3ccc(C#N)cc3)nc2c1
CCOc1ccc2[nH]c(SCC(=O)Nc3ccc(C)cc3Cl)nc2c1
105
{ "fragment_index": 0, "new_substring": "c1&ccc(C)cc1Cl", "old_substring": "c18ccc(C#N)cc1" }
Can you make molecule CC[NH2+][C@@H](Cc1ccc2c(c1)CCC2)[C@H]1CSCCS1 less soluble in water? The output molecule should be similar to the input molecule.
C=CCC[NH2+][C@@H](Cc1ccc2c(c1)CCC2)[C@H]1CSCCS1
CC[NH2+][C@@H](Cc1ccc2c(c1)CCC2)[C@H]1CSCCS1
C=CCC[NH2+][C@@H](Cc1ccc2c(c1)CCC2)[C@H]1CSCCS1
102
{ "fragment_index": 0, "new_substring": "C=CCC&", "old_substring": "CC3" }
Can you make molecule Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCCSC[C@H]1CN1CCOCC1 more like a drug? The output molecule should be similar to the input molecule.
Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCCSC[C@H]1C[C@@H]1C=CC=[NH+]1
Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCCSC[C@H]1CN1CCOCC1
Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCCSC[C@H]1C[C@@H]1C=CC=[NH+]1
103
{ "fragment_index": 0, "new_substring": "[C@@H]1&C=CC=[NH+]1", "old_substring": "N14CCOCC1" }
Can you make molecule CC1(C)[C@H](C(=O)[O-])CC[C@@]1(C)C(=O)NCc1ccccc1 less soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.
CC1(C)[C@H](C(=O)[O-])CC[C@@]1(C)NC(=N)c1cccc(NCc2ccccc2)c1
CC1(C)[C@H](C(=O)[O-])CC[C@@]1(C)C(=O)NCc1ccccc1
CC1(C)[C@H](C(=O)[O-])CC[C@@]1(C)NC(=N)c1cccc(NCc2ccccc2)c1
204
{ "fragment_index": 0, "new_substring": "c1&cccc(C(=N)N&)c1", "old_substring": "C25=O" }
Can you make molecule C=C[C@@H](C)NC(=O)c1c(C)cc(C)c([N+](=O)[O-])c1C lower permeability? The output molecule should be similar to the input molecule.
C=C[C@@H](C)NC(=O)CN(C)Oc1c(C)cc(C)c([N+](=O)[O-])c1C
C=C[C@@H](C)NC(=O)c1c(C)cc(C)c([N+](=O)[O-])c1C
C=C[C@@H](C)NC(=O)CN(C)Oc1c(C)cc(C)c([N+](=O)[O-])c1C
106
{ "fragment_index": 0, "new_substring": "CN(CC&=O)O&", "old_substring": "C24=O" }
Can you make molecule COc1cccc([C@H]2[C@@H](C(=O)Nc3ccccc3)C(=O)C[C@@](C)(O)[C@H]2C(=O)Nc2ccccc2)c1 more soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.
COc1cccc([C@H]2[C@@H](C(=O)Nc3ccc(O)cc3O)C(=O)C[C@@](C)(O)[C@H]2C(=O)Nc2ccccc2)c1
COc1cccc([C@H]2[C@@H](C(=O)Nc3ccccc3)C(=O)C[C@@](C)(O)[C@H]2C(=O)Nc2ccccc2)c1
COc1cccc([C@H]2[C@@H](C(=O)Nc3ccc(O)cc3O)C(=O)C[C@@](C)(O)[C@H]2C(=O)Nc2ccccc2)c1
203
{ "fragment_index": 0, "new_substring": "c1&ccc(O)cc1O", "old_substring": "c18ccccc1" }
Can you make molecule Cc1noc(C)c1CCCNC(=O)c1c(C)nn(Cc2ccccc2)c1C more soluble in water and lower permeability? The output molecule should be similar to the input molecule.
Cc1nn(Cc2ccccc2)c(C)c1C(=O)NCCCc1nnc(C)c(=O)n1C
Cc1noc(C)c1CCCNC(=O)c1c(C)nn(Cc2ccccc2)c1C
Cc1nn(Cc2ccccc2)c(C)c1C(=O)NCCCc1nnc(C)c(=O)n1C
206
{ "fragment_index": 0, "new_substring": "Cc1nnc&n(C)c1=O", "old_substring": "Cc1noc(C)c17" }
Can you make molecule CCOc1cc2c(cc1OCC)CN(C(=O)NC[C@@H]1CCC[NH+]1CC)CC2 higher permeability? The output molecule should be similar to the input molecule.
CCOc1cc2c(cc1OCC)CN(C(=O)c1ccc(C[C@@H]3CCC[NH+]3CC)s1)CC2
CCOc1cc2c(cc1OCC)CN(C(=O)NC[C@@H]1CCC[NH+]1CC)CC2
CCOc1cc2c(cc1OCC)CN(C(=O)c1ccc(C[C@@H]3CCC[NH+]3CC)s1)CC2
105
{ "fragment_index": 0, "new_substring": "c1&ccc&s1", "old_substring": "N49" }
Can you make molecule CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2[C@H]1c1ccc(SC)cc1 more soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.
CCCNNC(=O)C(=O)C1=C(c2ccccc2)Nc2ncnn2[C@H]1c1ccc(SC)cc1
CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2[C@H]1c1ccc(SC)cc1
CCCNNC(=O)C(=O)C1=C(c2ccccc2)Nc2ncnn2[C@H]1c1ccc(SC)cc1
203
{ "fragment_index": 0, "new_substring": "C&(=O)NNC&", "old_substring": "O34" }
Can you make molecule CC(C)NS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1 less like a drug? The output molecule should be similar to the input molecule.
CC(C)NS(=O)(=O)c1ccc(CNNC(=O)Nc2ccc(Cl)cc2)cc1
CC(C)NS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1
CC(C)NS(=O)(=O)c1ccc(CNNC(=O)Nc2ccc(Cl)cc2)cc1
104
{ "fragment_index": 0, "new_substring": "C&(=O)NNC&", "old_substring": "C37=O" }
Can you make molecule COc1ccccc1N1CCN(c2ccc(=O)n(CC(=O)NC3CC3)n2)CC1 more soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.
COc1cccc(N2CCN(c3ccc(=O)n(CC(=O)NC4CC4)n3)CC2)c1NN
COc1ccccc1N1CCN(c2ccc(=O)n(CC(=O)NC3CC3)n2)CC1
COc1cccc(N2CCN(c3ccc(=O)n(CC(=O)NC4CC4)n3)CC2)c1NN
203
{ "fragment_index": 0, "new_substring": "NNc1c&cccc1&", "old_substring": "c15ccccc17" }
Can you make molecule CC(C)CCNC(=O)c1ccc(C=C2Sc3ccccc3NC2=O)cc1 less soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.
CC(C)CCNC(=O)NNc1ccc(-c2ccc(C=C3Sc4ccccc4NC3=O)cc2)cc1
CC(C)CCNC(=O)c1ccc(C=C2Sc3ccccc3NC2=O)cc1
CC(C)CCNC(=O)NNc1ccc(-c2ccc(C=C3Sc4ccccc4NC3=O)cc2)cc1
204
{ "fragment_index": 0, "new_substring": "C&(=O)NNc1ccc&cc1", "old_substring": "C46=O" }
Can you make molecule COc1cccc(Sc2cc(C)ccc2N)c1 lower permeability? The output molecule should be similar to the input molecule.
Cc1ccc(N)c(Sc2cccc(C(=O)NN)c2)c1
COc1cccc(Sc2cc(C)ccc2N)c1
Cc1ccc(N)c(Sc2cccc(C(=O)NN)c2)c1
106
{ "fragment_index": 0, "new_substring": "C&(=O)NN", "old_substring": "CO3" }
Can you make molecule COCCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1 less soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
COCCNSC(=O)C[C@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1
COCCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1
COCCNSC(=O)C[C@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1
202
{ "fragment_index": 0, "new_substring": "S&C(=O)C&", "old_substring": "C26=O" }
Can you make molecule C[NH2+][C@@]1(C(=O)[O-])CC[C@H](Sc2nccc(=O)[nH]2)C1 more soluble in water and lower permeability? The output molecule should be similar to the input molecule.
CC/[NH+]=C(\N)N[C@@]1(C(=O)[O-])CC[C@H](Sc2nccc(=O)[nH]2)C1
C[NH2+][C@@]1(C(=O)[O-])CC[C@H](Sc2nccc(=O)[nH]2)C1
CC/[NH+]=C(\N)N[C@@]1(C(=O)[O-])CC[C@H](Sc2nccc(=O)[nH]2)C1
206
{ "fragment_index": 0, "new_substring": "CC/[NH+]=C(\\N&)N&", "old_substring": "C[NH2+]3" }
Can you make molecule Cc1ccc2nc(NC3CCC(C)CC3)c(C=C3SC(=S)N(Cc4ccco4)C3=O)c(=O)n2c1 lower permeability? The output molecule should be similar to the input molecule.
Cc1ccc2nc(NC3CCC(C)CC3)c(C=C3SC(=S)N(Cc4ncccn4)C3=O)c(=O)n2c1
Cc1ccc2nc(NC3CCC(C)CC3)c(C=C3SC(=S)N(Cc4ccco4)C3=O)c(=O)n2c1
Cc1ccc2nc(NC3CCC(C)CC3)c(C=C3SC(=S)N(Cc4ncccn4)C3=O)c(=O)n2c1
106
{ "fragment_index": 0, "new_substring": "c1&ncccn1", "old_substring": "c19ccco1" }
Can you make molecule Fc1ccc(C[NH2+]C[C@@H]([C@H]2CCOC2)N2CCOCC2)c(F)c1 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
O=C1CN([C@H]2CCOC2)C[C@@H](N2CCOCC2)CN1[NH2+]Cc1ccc(F)cc1F
Fc1ccc(C[NH2+]C[C@@H]([C@H]2CCOC2)N2CCOCC2)c(F)c1
O=C1CN([C@H]2CCOC2)C[C@@H](N2CCOCC2)CN1[NH2+]Cc1ccc(F)cc1F
107
{ "fragment_index": 0, "new_substring": "N1&C[C@H]&CN&CC1=O", "old_substring": "C4[C@H]56" }
Can you make molecule Oc1ccc(C2[NH+](Cc3ccccc3)CC[NH+]2Cc2ccccc2)c(O)c1 more like a drug? The output molecule should be similar to the input molecule.
Oc1ccc(C2[NH+](C=C3C=CC=C3)CC[NH+]2Cc2ccccc2)c(O)c1
Oc1ccc(C2[NH+](Cc3ccccc3)CC[NH+]2Cc2ccccc2)c(O)c1
Oc1ccc(C2[NH+](C=C3C=CC=C3)CC[NH+]2Cc2ccccc2)c(O)c1
103
{ "fragment_index": 0, "new_substring": "C1=&C=CC=C1", "old_substring": "c17ccccc1" }
Can you make molecule NC(=O)c1nc(-c2ccc3c(c2)OCCO3)nc2c1n(Cc1ccccc1)c(=O)n2-c1ccc(F)cc1 with more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
NC(=O)c1nc(-c2ccc3c(c2)OCCO3)nc2c1n(Cc1ccc(N)cc1N)c(=O)n2-c1ccc(F)cc1
NC(=O)c1nc(-c2ccc3c(c2)OCCO3)nc2c1n(Cc1ccccc1)c(=O)n2-c1ccc(F)cc1
NC(=O)c1nc(-c2ccc3c(c2)OCCO3)nc2c1n(Cc1ccc(N)cc1N)c(=O)n2-c1ccc(F)cc1
107
{ "fragment_index": 0, "new_substring": "c1&ccc(N)cc1N", "old_substring": "c16ccccc1" }
Can you make molecule C[NH+](Cc1csc(-c2ccccc2)n1)C[C@H]1CCOC1 higher permeability? The output molecule should be similar to the input molecule.
Cc1cc(C[NH+](C)C[C@H]2CCOC2)sc1-c1ccccc1
C[NH+](Cc1csc(-c2ccccc2)n1)C[C@H]1CCOC1
Cc1cc(C[NH+](C)C[C@H]2CCOC2)sc1-c1ccccc1
105
{ "fragment_index": 0, "new_substring": "Cc1cc&sc1&", "old_substring": "c15csc7n1" }
Can you make molecule Cc1cccc(C(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)c(=O)n3C)c1 more like a drug? The output molecule should be similar to the input molecule.
Cn1c(=O)c(=O)n(C)c2cc(N3CCCCC3)c(NC(=O)C3(C)COC3)cc21
Cc1cccc(C(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)c(=O)n3C)c1
Cn1c(=O)c(=O)n(C)c2cc(N3CCCCC3)c(NC(=O)C3(C)COC3)cc21
103
{ "fragment_index": 0, "new_substring": "CC1&COC1", "old_substring": "Cc1cccc7c1" }
Can you make molecule COc1ccc(O)c(CNC2CC[NH+](Cc3ccccc3Cl)CC2)c1 more soluble in water and lower permeability? The output molecule should be similar to the input molecule.
COc1ccc(O)c(CNC2(N)CC[NH+](Cc3ccccc3Cl)CC2)c1
COc1ccc(O)c(CNC2CC[NH+](Cc3ccccc3Cl)CC2)c1
COc1ccc(O)c(CNC2(N)CC[NH+](Cc3ccccc3Cl)CC2)c1
206
{ "fragment_index": 0, "new_substring": "C1&(N)CC[NH+]&CC1", "old_substring": "C17CC[NH+]6CC1" }
Can you make molecule COC(=O)c1sccc1NC(=O)[C@@H]1CC[NH2+][C@@H]1C higher permeability? The output molecule should be similar to the input molecule.
COC(=O)c1sccc1NN1CCC=C(C[C@@H]2CC[NH2+][C@@H]2C)C1
COC(=O)c1sccc1NC(=O)[C@@H]1CC[NH2+][C@@H]1C
COC(=O)c1sccc1NN1CCC=C(C[C@@H]2CC[NH2+][C@@H]2C)C1
105
{ "fragment_index": 0, "new_substring": "N1&CCC=C(C&)C1", "old_substring": "C36=O" }
Can you make molecule C[C@H]1CCOCCN1C(=O)NCc1ccc(-n2ccnc2)nc1 less soluble in water? The output molecule should be similar to the input molecule.
C[C@H]1CCOCCN1C(=O)CC(C)(C)NCc1ccc(-n2ccnc2)nc1
C[C@H]1CCOCCN1C(=O)NCc1ccc(-n2ccnc2)nc1
C[C@H]1CCOCCN1C(=O)CC(C)(C)NCc1ccc(-n2ccnc2)nc1
102
{ "fragment_index": 0, "new_substring": "C&(=O)CC&(C)C", "old_substring": "C34=O" }
Can you make molecule Cc1cc(N(C)C)ccc1NC(=O)c1c[nH]c2nccc(Cl)c12 less soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.
Cc1cc(N(C)C)ccc1NC(=O)NNc1ccccc1-c1c[nH]c2nccc(Cl)c12
Cc1cc(N(C)C)ccc1NC(=O)c1c[nH]c2nccc(Cl)c12
Cc1cc(N(C)C)ccc1NC(=O)NNc1ccccc1-c1c[nH]c2nccc(Cl)c12
204
{ "fragment_index": 0, "new_substring": "C&(=O)NNc1ccccc1&", "old_substring": "C36=O" }
Can you make molecule C[C@H]1CCC[C@H](NC(=O)CN2CCN(C(=O)N[C@@H](C)Cn3cncn3)CC2)C1 less like a drug? The output molecule should be similar to the input molecule.
C[C@H]1CCC[C@H](NSC(=O)CN2CCN(C(=O)N[C@@H](C)Cn3cncn3)CC2)C1
C[C@H]1CCC[C@H](NC(=O)CN2CCN(C(=O)N[C@@H](C)Cn3cncn3)CC2)C1
C[C@H]1CCC[C@H](NSC(=O)CN2CCN(C(=O)N[C@@H](C)Cn3cncn3)CC2)C1
104
{ "fragment_index": 0, "new_substring": "S&C(=O)C&", "old_substring": "C4(=O)C7" }
Can you make molecule COc1ccc([C@@H]2c3nc[nH]c3CCN2C(=O)c2cc(C3CC3)nc3ccccc23)cc1 lower permeability? The output molecule should be similar to the input molecule.
COc1ccc([C@@H]2c3nc[nH]c3CCN2C(=O)c2cc(C3OCCO3)nc3ccccc23)cc1
COc1ccc([C@@H]2c3nc[nH]c3CCN2C(=O)c2cc(C3CC3)nc3ccccc23)cc1
COc1ccc([C@@H]2c3nc[nH]c3CCN2C(=O)c2cc(C3OCCO3)nc3ccccc23)cc1
106
{ "fragment_index": 0, "new_substring": "C1&OCCO1", "old_substring": "C17CC1" }
Can you make molecule C[NH+]1CCC2(CC1)CNC(=N)N2c1ccc(Cl)c(Br)c1 more soluble in water and lower permeability? The output molecule should be similar to the input molecule.
C[NH+]1CCC2(CC1)CNC(=N)N2c1ccc(N)c(Br)c1
C[NH+]1CCC2(CC1)CNC(=N)N2c1ccc(Cl)c(Br)c1
C[NH+]1CCC2(CC1)CNC(=N)N2c1ccc(N)c(Br)c1
206
{ "fragment_index": 0, "new_substring": "c1&ccc(N)c(Br)c1", "old_substring": "c13ccc(Cl)c(Br)c1" }
Can you make molecule CCOC(=O)[C@H](F)[C@@]1(O)CCC[NH+](C(C)C)CC1 less like a drug? The output molecule should be similar to the input molecule.
CC(C)[NH+]1CCC[C@](O)([C@@H](F)C(=O)OCCS)CC1
CCOC(=O)[C@H](F)[C@@]1(O)CCC[NH+](C(C)C)CC1
CC(C)[NH+]1CCC[C@](O)([C@@H](F)C(=O)OCCS)CC1
104
{ "fragment_index": 0, "new_substring": "C&CS", "old_substring": "CC3" }
Can you make molecule C=CCN(CC=C)C(=O)C1CCN(C(=O)C(C)(C)C)CC1 less soluble in water and more hydrogen bond acceptors? The output molecule should be similar to the input molecule.
C=CCC1=NC(CC=C)=C2CCN2CC(C(=O)C2CCN(C(=O)C(C)(C)C)CC2)=N1
C=CCN(CC=C)C(=O)C1CCN(C(=O)C(C)(C)C)CC1
C=CCC1=NC(CC=C)=C2CCN2CC(C(=O)C2CCN(C(=O)C(C)(C)C)CC2)=N1
202
{ "fragment_index": 0, "new_substring": "N1&CCc2c&nc&nc2C1", "old_substring": "N245" }
Can you make molecule CC=CC[C@]1(C(=O)[O-])CCN(C(=O)OC(C)(C)C)C1 more soluble in water and more hydrogen bond donors? The output molecule should be similar to the input molecule.
CC=CC[C@]1(C(=O)[O-])CCN(C(=O)OONCCC(C)(C)O)C1
CC=CC[C@]1(C(=O)[O-])CCN(C(=O)OC(C)(C)C)C1
CC=CC[C@]1(C(=O)[O-])CCN(C(=O)OONCCC(C)(C)O)C1
203
{ "fragment_index": 0, "new_substring": "CC(C)(O)CCNO&", "old_substring": "C4(C)(C)C" }
Can you make molecule C[C@H]1CCCC[NH+]1C[C@@H]1CCC(C)(C)[C@@H]1[NH3+] less soluble in water? The output molecule should be similar to the input molecule.
C[C@H]1SCCC[C@@H]1C[C@@H]1CCC(C)(C)[C@@H]1[NH3+]
C[C@H]1CCCC[NH+]1C[C@@H]1CCC(C)(C)[C@@H]1[NH3+]
C[C@H]1SCCC[C@@H]1C[C@@H]1CCC(C)(C)[C@@H]1[NH3+]
102
{ "fragment_index": 0, "new_substring": "C[C@H]1SCCC[C@@H]1&", "old_substring": "C[C@H]1CCCC[NH+]12" }
Can you make molecule CC(C)(C)c1nc(CNC(=O)N[C@H]2CCCC2(C)C)no1 with more hydrogen bond donors? The output molecule should be similar to the input molecule.
CC(C)(C)c1ncc(NN)c(CNC(=O)N[C@H]2CCCC2(C)C)n1
CC(C)(C)c1nc(CNC(=O)N[C@H]2CCCC2(C)C)no1
CC(C)(C)c1ncc(NN)c(CNC(=O)N[C@H]2CCCC2(C)C)n1
108
{ "fragment_index": 0, "new_substring": "c1&ncc(NN)c&n1", "old_substring": "c17nc8no1" }
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