id large_stringlengths 35 35 | query large_stringlengths 366 509 | response large_stringlengths 37 102 | scoring_context large_stringlengths 454 547 | task large_stringclasses 10
values | source_smiles large_stringlengths 15 98 | target_smiles large_stringlengths 18 83 | properties dict | instr_idx int64 0 5 | split large_stringclasses 2
values | instr_setting large_stringclasses 1
value | ground_truth large_stringlengths 18 83 | subtask large_stringclasses 10
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
mumoinstruct:train:d2dde73129207f54 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ncc(N2CCNCC2)cc1OCC1CCCN1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> c1ccc2c(c1)CN(c1cncc(OCC3CCCN3)c1)C2 </SMILES> | {"source_smiles": "c1ncc(N2CCNCC2)cc1OCC1CCCN1", "properties": {"plogp": {"source": -1.04, "target": 0.55, "change": 1.59}, "qed": {"source": 0.83, "target": 0.94, "change": 0.11}, "drd2": {"source": 0.11, "target": 0.33, "change": 0.22}, "bbbp": {"source": 0.74, "target": 0.96, "change": 0.22}, "mutagenicity": {"sourc... | bbbp+plogp+qed | c1ncc(N2CCNCC2)cc1OCC1CCCN1 | c1ccc2c(c1)CN(c1cncc(OCC3CCCN3)c1)C2 | {
"plogp": {
"source": -1.04,
"target": 0.55,
"change": 1.59
},
"qed": {
"source": 0.83,
"target": 0.94,
"change": 0.11
},
"drd2": {
"source": 0.11,
"target": 0.33,
"change": 0.22
},
"bbbp": {
"source": 0.74,
"target": 0.96,
"change": 0.22
},
"mutagenici... | 4 | train | seen | c1ccc2c(c1)CN(c1cncc(OCC3CCCN3)c1)C2 | bbbp+plogp+qed |
mumoinstruct:train:8269ffc04304663b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)CN(C)C(=O)C1Cc2[nH+]c[nH]c2CN1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CN(CC1CCC1)C(=O)C1Cc2[nH+]c[nH]c2CN1 </SMILES> | {"source_smiles": "COC(=O)CN(C)C(=O)C1Cc2[nH+]c[nH]c2CN1", "properties": {"plogp": {"source": -4.3, "target": -3.14, "change": 1.16}, "qed": {"source": 0.64, "target": 0.8, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.6, "target": 0.8, "change": 0.2}, "mutagenicity": {... | bbbp+plogp+qed | COC(=O)CN(C)C(=O)C1Cc2[nH+]c[nH]c2CN1 | CN(CC1CCC1)C(=O)C1Cc2[nH+]c[nH]c2CN1 | {
"plogp": {
"source": -4.3,
"target": -3.14,
"change": 1.16
},
"qed": {
"source": 0.64,
"target": 0.8,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.6,
"target": 0.8,
"change": 0.2
},
"mutagenicity":... | 4 | train | seen | CN(CC1CCC1)C(=O)C1Cc2[nH+]c[nH]c2CN1 | bbbp+plogp+qed |
mumoinstruct:train:e8ffeabcd5872603 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH2+]CC1CCCC[NH+]1C(C)C(C)C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> C[NH2+]CC1CCCC[NH+]1C(C)C(C)C(=O)Nc1ccccc1 </SMILES> | {"source_smiles": "C[NH2+]CC1CCCC[NH+]1C(C)C(C)C(=O)[O-]", "properties": {"plogp": {"source": -7.43, "target": -3.61, "change": 3.82}, "qed": {"source": 0.54, "target": 0.69, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.1, "target": 0.74, "change": 0.64}, "mutagenicity": ... | bbbp+plogp+qed | C[NH2+]CC1CCCC[NH+]1C(C)C(C)C(=O)[O-] | C[NH2+]CC1CCCC[NH+]1C(C)C(C)C(=O)Nc1ccccc1 | {
"plogp": {
"source": -7.43,
"target": -3.61,
"change": 3.82
},
"qed": {
"source": 0.54,
"target": 0.69,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.1,
"target": 0.74,
"change": 0.64
},
"mutagenicity": {
... | 4 | train | seen | C[NH2+]CC1CCCC[NH+]1C(C)C(C)C(=O)Nc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:e2050a1005649f2b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1cc(O)cc(C(O)CNCCc2ccccc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> OC(CNCCc1ccccc1)c1ccccc1 </SMILES> | {"source_smiles": "Oc1cc(O)cc(C(O)CNCCc2ccccc2)c1", "properties": {"plogp": {"source": 0.51, "target": 1.51, "change": 1.0}, "qed": {"source": 0.61, "target": 0.76, "change": 0.15}, "drd2": {"source": 0.8, "target": 0.03, "change": -0.77}, "bbbp": {"source": 0.13, "target": 0.73, "change": 0.6}, "mutagenicity": {"sourc... | bbbp+plogp+qed | Oc1cc(O)cc(C(O)CNCCc2ccccc2)c1 | OC(CNCCc1ccccc1)c1ccccc1 | {
"plogp": {
"source": 0.51,
"target": 1.51,
"change": 1
},
"qed": {
"source": 0.61,
"target": 0.76,
"change": 0.15
},
"drd2": {
"source": 0.8,
"target": 0.03,
"change": -0.77
},
"bbbp": {
"source": 0.13,
"target": 0.73,
"change": 0.6
},
"mutagenicity": ... | 5 | train | seen | OC(CNCCc1ccccc1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:ed0fd661fb5981cb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(CN2Cc3[nH]nc(COCCO)c3C2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> Cc1cccc(CN2Cc3[nH]nc(COCC4CC4)c3C2)n1 </SMILES> | {"source_smiles": "Cc1cccc(CN2Cc3[nH]nc(COCCO)c3C2)n1", "properties": {"plogp": {"source": -0.41, "target": 0.6, "change": 1.01}, "qed": {"source": 0.78, "target": 0.89, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.75, "target": 0.97, "change": 0.22}, "mutagenicity": {... | bbbp+plogp+qed | Cc1cccc(CN2Cc3[nH]nc(COCCO)c3C2)n1 | Cc1cccc(CN2Cc3[nH]nc(COCC4CC4)c3C2)n1 | {
"plogp": {
"source": -0.41,
"target": 0.6,
"change": 1.01
},
"qed": {
"source": 0.78,
"target": 0.89,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.75,
"target": 0.97,
"change": 0.22
},
"mutagenicit... | 0 | train | seen | Cc1cccc(CN2Cc3[nH]nc(COCC4CC4)c3C2)n1 | bbbp+plogp+qed |
mumoinstruct:train:9891d3732f0c56ad | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1nccc(-c2ccc(C(=O)N3CC4CC3CN4c3ccc(F)cc3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and i... | <SMILES> CCc1nccc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1nccc(-c2ccc(C(=O)N3CC4CC3CN4c3ccc(F)cc3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.4, "target": 1.54, "change": 1.14}, "qed": {"source": 0.37, "target": 0.56, "change": 0.19}, "drd2": {"source": 0.04, "target": 0.69, "change": 0.65}, "bbbp": {"source": 0.62, "target": 0.89, "c... | bbbp+plogp+qed | CCc1nccc(-c2ccc(C(=O)N3CC4CC3CN4c3ccc(F)cc3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1nccc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.4,
"target": 1.54,
"change": 1.14
},
"qed": {
"source": 0.37,
"target": 0.56,
"change": 0.19
},
"drd2": {
"source": 0.04,
"target": 0.69,
"change": 0.65
},
"bbbp": {
"source": 0.62,
"target": 0.89,
"change": 0.27
},
"mutagenicity... | 1 | train | seen | CCc1nccc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:4cec24fc3aa9999a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNC(CO)c5ccccc5)cc4)c3)nn2CCCN2CCOCC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(Cl)c4)c3)nn2CCCN2CCOCC2)C1 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNC(CO)c5ccccc5)cc4)c3)nn2CCCN2CCOCC2)C1", "properties": {"plogp": {"source": 0.94, "target": 2.0, "change": 1.06}, "qed": {"source": 0.22, "target": 0.37, "change": 0.15}, "drd2": {"source": 0.08, "target": 0.31, "change": 0.23}, "bbbp": {"source": 0.31, "tar... | bbbp+plogp+qed | CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNC(CO)c5ccccc5)cc4)c3)nn2CCCN2CCOCC2)C1 | CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(Cl)c4)c3)nn2CCCN2CCOCC2)C1 | {
"plogp": {
"source": 0.94,
"target": 2,
"change": 1.06
},
"qed": {
"source": 0.22,
"target": 0.37,
"change": 0.15
},
"drd2": {
"source": 0.08,
"target": 0.31,
"change": 0.23
},
"bbbp": {
"source": 0.31,
"target": 0.79,
"change": 0.48
},
"mutagenicity":... | 5 | train | seen | CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(Cl)c4)c3)nn2CCCN2CCOCC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:c3583d547e30f456 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(Cc2cnc(N)nc2N)cc(OC)c1CO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1CC </SMILES> | {"source_smiles": "COc1cc(Cc2cnc(N)nc2N)cc(OC)c1CO", "properties": {"plogp": {"source": -0.32, "target": 1.07, "change": 1.39}, "qed": {"source": 0.74, "target": 0.88, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.12, "change": 0.11}, "bbbp": {"source": 0.67, "target": 0.96, "change": 0.29}, "mutagenicity": {"s... | bbbp+plogp+qed | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1CO | CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1CC | {
"plogp": {
"source": -0.32,
"target": 1.07,
"change": 1.39
},
"qed": {
"source": 0.74,
"target": 0.88,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.12,
"change": 0.11
},
"bbbp": {
"source": 0.67,
"target": 0.96,
"change": 0.29
},
"mutagenici... | 1 | train | seen | CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1CC | bbbp+plogp+qed |
mumoinstruct:train:8f83729d9aaf8581 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(C(=O)NCCO)cc3)CC1C=N2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> COc1cc2c(cc1OC)C(=O)N1C=C(c3ccccc3)CC1C=N2 </SMILES> | {"source_smiles": "COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(C(=O)NCCO)cc3)CC1C=N2", "properties": {"plogp": {"source": -3.59, "target": -2.56, "change": 1.03}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.44, "target": 0.97, "change": 0.... | bbbp+plogp+qed | COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(C(=O)NCCO)cc3)CC1C=N2 | COc1cc2c(cc1OC)C(=O)N1C=C(c3ccccc3)CC1C=N2 | {
"plogp": {
"source": -3.59,
"target": -2.56,
"change": 1.03
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.44,
"target": 0.97,
"change": 0.53
},
"mutageni... | 2 | train | seen | COc1cc2c(cc1OC)C(=O)N1C=C(c3ccccc3)CC1C=N2 | bbbp+plogp+qed |
mumoinstruct:train:0ea2b840c1c511ff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1OCc1cc(C(=O)NC2CC[NH2+]CC2)n[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> COc1ccccc1OCc1cc(C(=O)N2C(C)CCC2C)n[nH]1 </SMILES> | {"source_smiles": "COc1ccccc1OCc1cc(C(=O)NC2CC[NH2+]CC2)n[nH]1", "properties": {"plogp": {"source": -1.34, "target": 0.52, "change": 1.86}, "qed": {"source": 0.72, "target": 0.92, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.57, "target": 0.92, "change": 0.35}, "mutagen... | bbbp+plogp+qed | COc1ccccc1OCc1cc(C(=O)NC2CC[NH2+]CC2)n[nH]1 | COc1ccccc1OCc1cc(C(=O)N2C(C)CCC2C)n[nH]1 | {
"plogp": {
"source": -1.34,
"target": 0.52,
"change": 1.86
},
"qed": {
"source": 0.72,
"target": 0.92,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.57,
"target": 0.92,
"change": 0.35
},
"mutagenicity"... | 5 | train | seen | COc1ccccc1OCc1cc(C(=O)N2C(C)CCC2C)n[nH]1 | bbbp+plogp+qed |
mumoinstruct:train:8c4c602b986e4066 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(S(=O)(=O)c2cccc(NC(=O)Cc3csc(-c4cccs4)n3)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> O=C(Cc1csc(-c2cccs2)n1)Nc1cccc(F)c1 </SMILES> | {"source_smiles": "CN1CCN(S(=O)(=O)c2cccc(NC(=O)Cc3csc(-c4cccs4)n3)c2)CC1", "properties": {"plogp": {"source": 1.42, "target": 2.6, "change": 1.18}, "qed": {"source": 0.61, "target": 0.78, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.95, "change": 0.24}, "... | bbbp+plogp+qed | CN1CCN(S(=O)(=O)c2cccc(NC(=O)Cc3csc(-c4cccs4)n3)c2)CC1 | O=C(Cc1csc(-c2cccs2)n1)Nc1cccc(F)c1 | {
"plogp": {
"source": 1.42,
"target": 2.6,
"change": 1.18
},
"qed": {
"source": 0.61,
"target": 0.78,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.95,
"change": 0.24
},
"mutagenicity": {
... | 0 | train | seen | O=C(Cc1csc(-c2cccs2)n1)Nc1cccc(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:7b1d66b8a62fdb23 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(COc1ccc(Cl)cc1)NCc1nnc(O)c2ccccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> O=C(COc1ccc(Cl)cc1)NCc1ccccc1 </SMILES> | {"source_smiles": "O=C(COc1ccc(Cl)cc1)NCc1nnc(O)c2ccccc12", "properties": {"plogp": {"source": 1.34, "target": 2.57, "change": 1.23}, "qed": {"source": 0.74, "target": 0.91, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.92, "change": 0.2}, "mutagenicity": {... | bbbp+plogp+qed | O=C(COc1ccc(Cl)cc1)NCc1nnc(O)c2ccccc12 | O=C(COc1ccc(Cl)cc1)NCc1ccccc1 | {
"plogp": {
"source": 1.34,
"target": 2.57,
"change": 1.23
},
"qed": {
"source": 0.74,
"target": 0.91,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.92,
"change": 0.2
},
"mutagenicity": {
... | 0 | train | seen | O=C(COc1ccc(Cl)cc1)NCc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:88db08d08503ef12 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1[nH+]ccn1C1CCCC(O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contai... | <SMILES> Cc1ccc(-c2[nH+]ccn2C2CCCC(O)C2)cc1 </SMILES> | {"source_smiles": "Cc1[nH+]ccn1C1CCCC(O)C1", "properties": {"plogp": {"source": -2.7, "target": -0.77, "change": 1.93}, "qed": {"source": 0.69, "target": 0.88, "change": 0.19}, "drd2": {"source": 0.05, "target": 0.02, "change": -0.03}, "bbbp": {"source": 0.4, "target": 0.72, "change": 0.32}, "mutagenicity": {"source": ... | bbbp+plogp+qed | Cc1[nH+]ccn1C1CCCC(O)C1 | Cc1ccc(-c2[nH+]ccn2C2CCCC(O)C2)cc1 | {
"plogp": {
"source": -2.7,
"target": -0.77,
"change": 1.93
},
"qed": {
"source": 0.69,
"target": 0.88,
"change": 0.19
},
"drd2": {
"source": 0.05,
"target": 0.02,
"change": -0.03
},
"bbbp": {
"source": 0.4,
"target": 0.72,
"change": 0.32
},
"mutagenici... | 1 | train | seen | Cc1ccc(-c2[nH+]ccn2C2CCCC(O)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:61018f7dbf0d9e1c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C2=NOC(C(=O)NCO)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> COc1ccc(C2=NOC(C(=O)NCC(C)C)C2)cc1 </SMILES> | {"source_smiles": "COc1ccc(C2=NOC(C(=O)NCO)C2)cc1", "properties": {"plogp": {"source": -1.05, "target": 0.38, "change": 1.43}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.89, "change": 0.21}, "mutagenicity": {"sourc... | bbbp+plogp+qed | COc1ccc(C2=NOC(C(=O)NCO)C2)cc1 | COc1ccc(C2=NOC(C(=O)NCC(C)C)C2)cc1 | {
"plogp": {
"source": -1.05,
"target": 0.38,
"change": 1.43
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.89,
"change": 0.21
},
"mutagenicity": {
... | 2 | train | seen | COc1ccc(C2=NOC(C(=O)NCC(C)C)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:d8de2d6898d7c4b2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH2+]C(CCO)CN1CC[NH+]2CCCCC2C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> OCCC(Br)CN1CC[NH+]2CCCCC2C1 </SMILES> | {"source_smiles": "C[NH2+]C(CCO)CN1CC[NH+]2CCCCC2C1", "properties": {"plogp": {"source": -6.72, "target": -4.54, "change": 2.18}, "qed": {"source": 0.51, "target": 0.71, "change": 0.2}, "drd2": {"source": 0.02, "target": 0.02, "change": 0.0}, "bbbp": {"source": 0.25, "target": 0.51, "change": 0.26}, "mutagenicity": {"s... | bbbp+plogp+qed | C[NH2+]C(CCO)CN1CC[NH+]2CCCCC2C1 | OCCC(Br)CN1CC[NH+]2CCCCC2C1 | {
"plogp": {
"source": -6.72,
"target": -4.54,
"change": 2.18
},
"qed": {
"source": 0.51,
"target": 0.71,
"change": 0.2
},
"drd2": {
"source": 0.02,
"target": 0.02,
"change": 0
},
"bbbp": {
"source": 0.25,
"target": 0.51,
"change": 0.26
},
"mutagenicity"... | 2 | train | seen | OCCC(Br)CN1CC[NH+]2CCCCC2C1 | bbbp+plogp+qed |
mumoinstruct:train:51d15d8c346bb987 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(C)=NNC(N)=[NH2+])cc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> COc1ccc(C(C)=NNC(=O)C(C)(C)C)cc1OC </SMILES> | {"source_smiles": "COc1ccc(C(C)=NNC(N)=[NH2+])cc1OC", "properties": {"plogp": {"source": -1.68, "target": 1.4, "change": 3.08}, "qed": {"source": 0.36, "target": 0.68, "change": 0.32}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.83, "change": 0.29}, "mutagenicity": {"sour... | bbbp+plogp+qed | COc1ccc(C(C)=NNC(N)=[NH2+])cc1OC | COc1ccc(C(C)=NNC(=O)C(C)(C)C)cc1OC | {
"plogp": {
"source": -1.68,
"target": 1.4,
"change": 3.08
},
"qed": {
"source": 0.36,
"target": 0.68,
"change": 0.32
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.83,
"change": 0.29
},
"mutagenicity": {
... | 5 | train | seen | COc1ccc(C(C)=NNC(=O)C(C)(C)C)cc1OC | bbbp+plogp+qed |
mumoinstruct:train:ce7c25a92481afd9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C)NCCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> O=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CCC2 </SMILES> | {"source_smiles": "CC1(C)NCCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O", "properties": {"plogp": {"source": -3.71, "target": 0.13, "change": 3.84}, "qed": {"source": 0.77, "target": 0.88, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.91, "change": 0.2}, "mutagenic... | bbbp+plogp+qed | CC1(C)NCCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O | O=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CCC2 | {
"plogp": {
"source": -3.71,
"target": 0.13,
"change": 3.84
},
"qed": {
"source": 0.77,
"target": 0.88,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"mutagenicity": {
... | 5 | train | seen | O=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CCC2 | bbbp+plogp+qed |
mumoinstruct:train:23500aed2ade299f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> Cc1ccccc1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc21", "properties": {"plogp": {"source": 0.25, "target": 1.61, "change": 1.36}, "qed": {"source": 0.8, "target": 0.94, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.97, "change": 0.3}, "muta... | bbbp+plogp+qed | CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc21 | Cc1ccccc1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O | {
"plogp": {
"source": 0.25,
"target": 1.61,
"change": 1.36
},
"qed": {
"source": 0.8,
"target": 0.94,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.97,
"change": 0.3
},
"mutagenicity": {
"... | 0 | train | seen | Cc1ccccc1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O | bbbp+plogp+qed |
mumoinstruct:train:f29e2d192cfcfacd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1c(O)nc(O)nc1NCc1cccnc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> Cc1nc(Cl)c(C#N)c(NCc2cccnc2)n1 </SMILES> | {"source_smiles": "N#Cc1c(O)nc(O)nc1NCc1cccnc1", "properties": {"plogp": {"source": -0.61, "target": 0.84, "change": 1.45}, "qed": {"source": 0.73, "target": 0.86, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.41, "target": 0.81, "change": 0.4}, "mutagenicity": {"source": ... | bbbp+plogp+qed | N#Cc1c(O)nc(O)nc1NCc1cccnc1 | Cc1nc(Cl)c(C#N)c(NCc2cccnc2)n1 | {
"plogp": {
"source": -0.61,
"target": 0.84,
"change": 1.45
},
"qed": {
"source": 0.73,
"target": 0.86,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.41,
"target": 0.81,
"change": 0.4
},
"mutagenicity": {
... | 4 | train | seen | Cc1nc(Cl)c(C#N)c(NCc2cccnc2)n1 | bbbp+plogp+qed |
mumoinstruct:train:7d4366ac989cf98b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)CNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> OC(CNCCOc1ccc(F)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "NC(=O)CNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.88, "target": 1.03, "change": 1.91}, "qed": {"source": 0.32, "target": 0.7, "change": 0.38}, "drd2": {"source": 0.08, "target": 0.85, "change": 0.77}, "bbbp": {"source": 0.35, "target": 0.8, "change": 0.45}, "mutagen... | bbbp+plogp+qed | NC(=O)CNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | {
"plogp": {
"source": -0.88,
"target": 1.03,
"change": 1.91
},
"qed": {
"source": 0.32,
"target": 0.7,
"change": 0.38
},
"drd2": {
"source": 0.08,
"target": 0.85,
"change": 0.77
},
"bbbp": {
"source": 0.35,
"target": 0.8,
"change": 0.45
},
"mutagenicity... | 2 | train | seen | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:0d92af74ed699552 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC", "properties": {"plogp": {"source": -1.34, "target": 0.76, "change": 2.1}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.1, "target": 0.01, "change": -0.09}, "bbbp": {"source": 0.22, "target": 0.52, "change": 0.3}, "muta... | bbbp+plogp+qed | CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC | CCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -1.34,
"target": 0.76,
"change": 2.1
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0.1,
"target": 0.01,
"change": -0.09
},
"bbbp": {
"source": 0.22,
"target": 0.52,
"change": 0.3
},
"mutagenicity... | 0 | train | seen | CCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:ddcb715003d5203a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2cc(CNC(=O)c3ccc(=O)[nH]n3)ccn2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> Cc1ccsc1C(=O)NCc1ccnc(N2CCN(C)CC2)c1 </SMILES> | {"source_smiles": "CN1CCN(c2cc(CNC(=O)c3ccc(=O)[nH]n3)ccn2)CC1", "properties": {"plogp": {"source": -0.77, "target": 0.96, "change": 1.73}, "qed": {"source": 0.81, "target": 0.93, "change": 0.12}, "drd2": {"source": 0.03, "target": 0.13, "change": 0.1}, "bbbp": {"source": 0.67, "target": 0.96, "change": 0.29}, "mutagen... | bbbp+plogp+qed | CN1CCN(c2cc(CNC(=O)c3ccc(=O)[nH]n3)ccn2)CC1 | Cc1ccsc1C(=O)NCc1ccnc(N2CCN(C)CC2)c1 | {
"plogp": {
"source": -0.77,
"target": 0.96,
"change": 1.73
},
"qed": {
"source": 0.81,
"target": 0.93,
"change": 0.12
},
"drd2": {
"source": 0.03,
"target": 0.13,
"change": 0.1
},
"bbbp": {
"source": 0.67,
"target": 0.96,
"change": 0.29
},
"mutagenicit... | 1 | train | seen | Cc1ccsc1C(=O)NCc1ccnc(N2CCN(C)CC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:794fffa61b45fd34 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CON=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1CN </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=C(O)c1cn(C2CC2)c2c(F)c(N3CCC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "CON=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1CN", "properties": {"plogp": {"source": -0.98, "target": 0.93, "change": 1.91}, "qed": {"source": 0.73, "target": 0.94, "change": 0.21}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.47, "target": 0.67, "change": 0.2}... | bbbp+plogp+qed | CON=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1CN | O=C(O)c1cn(C2CC2)c2c(F)c(N3CCC3)c(F)cc2c1=O | {
"plogp": {
"source": -0.98,
"target": 0.93,
"change": 1.91
},
"qed": {
"source": 0.73,
"target": 0.94,
"change": 0.21
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.47,
"target": 0.67,
"change": 0.2
},
"mutagenici... | 2 | train | seen | O=C(O)c1cn(C2CC2)c2c(F)c(N3CCC3)c(F)cc2c1=O | bbbp+plogp+qed |
mumoinstruct:train:6b4bc472c582f9a4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cc(-c2ccccc2)oc2cc(OCCO[N+](=O)[O-])cc(O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CCN(CC)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 </SMILES> | {"source_smiles": "O=c1cc(-c2ccccc2)oc2cc(OCCO[N+](=O)[O-])cc(O)c12", "properties": {"plogp": {"source": 1.11, "target": 2.34, "change": 1.23}, "qed": {"source": 0.42, "target": 0.6, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.37, "change": 0.37}, "bbbp": {"source": 0.65, "target": 0.86, "change": 0.21}, "muta... | bbbp+plogp+qed | O=c1cc(-c2ccccc2)oc2cc(OCCO[N+](=O)[O-])cc(O)c12 | CCN(CC)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | {
"plogp": {
"source": 1.11,
"target": 2.34,
"change": 1.23
},
"qed": {
"source": 0.42,
"target": 0.6,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0.37,
"change": 0.37
},
"bbbp": {
"source": 0.65,
"target": 0.86,
"change": 0.21
},
"mutagenicity": ... | 1 | train | seen | CCN(CC)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | bbbp+plogp+qed |
mumoinstruct:train:ea418d9a35ee14a2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2c(F)cccc12 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1", "properties": {"plogp": {"source": -0.06, "target": 0.95, "change": 1.01}, "qed": {"source": 0.3, "target": 0.45, "change": 0.15}, "drd2": {"source": 0.37, "target": 0.88, "change": 0.51}, "bbbp": {"source": 0.21, "target": 0... | bbbp+plogp+qed | CNS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2c(F)cccc12 | {
"plogp": {
"source": -0.06,
"target": 0.95,
"change": 1.01
},
"qed": {
"source": 0.3,
"target": 0.45,
"change": 0.15
},
"drd2": {
"source": 0.37,
"target": 0.88,
"change": 0.51
},
"bbbp": {
"source": 0.21,
"target": 0.64,
"change": 0.43
},
"mutagenicit... | 5 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2c(F)cccc12 | bbbp+plogp+qed |
mumoinstruct:train:d172ad89bc69cbbb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> Cc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1C </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1", "properties": {"plogp": {"source": 0.43, "target": 1.58, "change": 1.15}, "qed": {"source": 0.73, "target": 0.86, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.94, "change": 0.36}, "mutageni... | bbbp+plogp+qed | CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1 | Cc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1C | {
"plogp": {
"source": 0.43,
"target": 1.58,
"change": 1.15
},
"qed": {
"source": 0.73,
"target": 0.86,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.94,
"change": 0.36
},
"mutagenicity": {
... | 1 | train | seen | Cc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1C | bbbp+plogp+qed |
mumoinstruct:train:b6d756ee1ad6c106 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C)C(=O)NCC[NH+]1CC1(O)CCCN(CCCc2ccccc2)C1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC1CC[NH+](CC2(O)CCCN(CCCc3ccccc3)C2=O)CC1 </SMILES> | {"source_smiles": "CC1(C)C(=O)NCC[NH+]1CC1(O)CCCN(CCCc2ccccc2)C1=O", "properties": {"plogp": {"source": -3.01, "target": -1.58, "change": 1.43}, "qed": {"source": 0.64, "target": 0.82, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.29, "target": 0.61, "change": 0.32}, "mu... | bbbp+plogp+qed | CC1(C)C(=O)NCC[NH+]1CC1(O)CCCN(CCCc2ccccc2)C1=O | CC1CC[NH+](CC2(O)CCCN(CCCc3ccccc3)C2=O)CC1 | {
"plogp": {
"source": -3.01,
"target": -1.58,
"change": 1.43
},
"qed": {
"source": 0.64,
"target": 0.82,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.29,
"target": 0.61,
"change": 0.32
},
"mutagenicity... | 0 | train | seen | CC1CC[NH+](CC2(O)CCCN(CCCc3ccccc3)C2=O)CC1 | bbbp+plogp+qed |
mumoinstruct:train:4142528beb1f8899 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)NCC(O)COc1ccccc1CO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> CC(C)(C)NCC(O)COc1ccccc1C(C)(C)C </SMILES> | {"source_smiles": "CC(C)(C)NCC(O)COc1ccccc1CO", "properties": {"plogp": {"source": -0.0, "target": 1.21, "change": 1.21}, "qed": {"source": 0.72, "target": 0.87, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.84, "change": 0.26}, "mutagenicity": {"source": 0... | bbbp+plogp+qed | CC(C)(C)NCC(O)COc1ccccc1CO | CC(C)(C)NCC(O)COc1ccccc1C(C)(C)C | {
"plogp": {
"source": 0,
"target": 1.21,
"change": 1.21
},
"qed": {
"source": 0.72,
"target": 0.87,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.84,
"change": 0.26
},
"mutagenicity": {
"s... | 5 | train | seen | CC(C)(C)NCC(O)COc1ccccc1C(C)(C)C | bbbp+plogp+qed |
mumoinstruct:train:7f20c7ef2fb437b9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCCOCc1n[nH]c2c1CN(Cc1ccccn1)C2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> c1ccc(CN2Cc3[nH]nc(COCC4CC4)c3C2)nc1 </SMILES> | {"source_smiles": "OCCOCc1n[nH]c2c1CN(Cc1ccccn1)C2", "properties": {"plogp": {"source": -0.54, "target": 0.47, "change": 1.01}, "qed": {"source": 0.76, "target": 0.88, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.7, "target": 0.96, "change": 0.26}, "mutagenicity": {"so... | bbbp+plogp+qed | OCCOCc1n[nH]c2c1CN(Cc1ccccn1)C2 | c1ccc(CN2Cc3[nH]nc(COCC4CC4)c3C2)nc1 | {
"plogp": {
"source": -0.54,
"target": 0.47,
"change": 1.01
},
"qed": {
"source": 0.76,
"target": 0.88,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.7,
"target": 0.96,
"change": 0.26
},
"mutagenicit... | 5 | train | seen | c1ccc(CN2Cc3[nH]nc(COCC4CC4)c3C2)nc1 | bbbp+plogp+qed |
mumoinstruct:train:768b4b4e225315ab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1C(=O)c2cc(C(=O)NCCC3=c4ccccc4=[NH+]C3)nn2CC1(C)C(=O)NC1CCCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incr... | <SMILES> CCCCNC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCC1)N(C)C2=O </SMILES> | {"source_smiles": "CN1C(=O)c2cc(C(=O)NCCC3=c4ccccc4=[NH+]C3)nn2CC1(C)C(=O)NC1CCCCC1", "properties": {"plogp": {"source": -3.48, "target": -0.38, "change": 3.1}, "qed": {"source": 0.49, "target": 0.72, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.9, "change... | bbbp+plogp+qed | CN1C(=O)c2cc(C(=O)NCCC3=c4ccccc4=[NH+]C3)nn2CC1(C)C(=O)NC1CCCCC1 | CCCCNC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCC1)N(C)C2=O | {
"plogp": {
"source": -3.48,
"target": -0.38,
"change": 3.1
},
"qed": {
"source": 0.49,
"target": 0.72,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.9,
"change": 0.21
},
"mutagenicity": {
... | 2 | train | seen | CCCCNC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCC1)N(C)C2=O | bbbp+plogp+qed |
mumoinstruct:train:9ae072cd6e3d7ffe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penal... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccc(F)cc12 </SMILES> | {"source_smiles": "CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1", "properties": {"plogp": {"source": -0.44, "target": 1.01, "change": 1.45}, "qed": {"source": 0.28, "target": 0.45, "change": 0.17}, "drd2": {"source": 0.19, "target": 0.91, "change": 0.72}, "bbbp": {"source": 0.17, ... | bbbp+plogp+qed | CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccc(F)cc12 | {
"plogp": {
"source": -0.44,
"target": 1.01,
"change": 1.45
},
"qed": {
"source": 0.28,
"target": 0.45,
"change": 0.17
},
"drd2": {
"source": 0.19,
"target": 0.91,
"change": 0.72
},
"bbbp": {
"source": 0.17,
"target": 0.61,
"change": 0.44
},
"mutagenici... | 5 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccc(F)cc12 | bbbp+plogp+qed |
mumoinstruct:train:3b6b0541203751f5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cnccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> O=C(Nc1ccccc1N1CCOCC1)c1cnccn1 </SMILES> | {"source_smiles": "O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cnccn1", "properties": {"plogp": {"source": -0.31, "target": 0.82, "change": 1.13}, "qed": {"source": 0.73, "target": 0.93, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.97, "change": 0.38}, "muta... | bbbp+plogp+qed | O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cnccn1 | O=C(Nc1ccccc1N1CCOCC1)c1cnccn1 | {
"plogp": {
"source": -0.31,
"target": 0.82,
"change": 1.13
},
"qed": {
"source": 0.73,
"target": 0.93,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.97,
"change": 0.38
},
"mutagenicity": {
... | 2 | train | seen | O=C(Nc1ccccc1N1CCOCC1)c1cnccn1 | bbbp+plogp+qed |
mumoinstruct:train:e7d540549a8ed0d7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CC(C)(O)C[NH2+]C1CCSc2ccccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CC(C)(C)C(C)(O)C[NH2+]C1CCSc2ccccc21 </SMILES> | {"source_smiles": "C[NH+](C)CC(C)(O)C[NH2+]C1CCSc2ccccc21", "properties": {"plogp": {"source": -4.27, "target": -1.26, "change": 3.01}, "qed": {"source": 0.69, "target": 0.89, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.56, "target": 0.88, "change": 0.32}, "mutagenicit... | bbbp+plogp+qed | C[NH+](C)CC(C)(O)C[NH2+]C1CCSc2ccccc21 | CC(C)(C)C(C)(O)C[NH2+]C1CCSc2ccccc21 | {
"plogp": {
"source": -4.27,
"target": -1.26,
"change": 3.01
},
"qed": {
"source": 0.69,
"target": 0.89,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.56,
"target": 0.88,
"change": 0.32
},
"mutagenicity... | 0 | train | seen | CC(C)(C)C(C)(O)C[NH2+]C1CCSc2ccccc21 | bbbp+plogp+qed |
mumoinstruct:train:49b0a0b5f071d5fb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1[nH]c2cccc(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)c2[nH]c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> Cc1nc2c(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)cccc2[nH]1 </SMILES> | {"source_smiles": "O=c1[nH]c2cccc(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)c2[nH]c1=O", "properties": {"plogp": {"source": 0.15, "target": 1.42, "change": 1.27}, "qed": {"source": 0.28, "target": 0.44, "change": 0.16}, "drd2": {"source": 0.05, "target": 0.29, "change": 0.24}, "bbbp": {"source": 0.45, "target": 0.72, "chang... | bbbp+plogp+qed | O=c1[nH]c2cccc(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)c2[nH]c1=O | Cc1nc2c(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)cccc2[nH]1 | {
"plogp": {
"source": 0.15,
"target": 1.42,
"change": 1.27
},
"qed": {
"source": 0.28,
"target": 0.44,
"change": 0.16
},
"drd2": {
"source": 0.05,
"target": 0.29,
"change": 0.24
},
"bbbp": {
"source": 0.45,
"target": 0.72,
"change": 0.27
},
"mutagenicit... | 0 | train | seen | Cc1nc2c(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)cccc2[nH]1 | bbbp+plogp+qed |
mumoinstruct:train:2eb61b4d5860c201 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(CNC(=O)CS(=O)(=O)CC(=O)O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> Cc1ccc(CNC(=O)CS(=O)(=O)c2ccccc2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(CNC(=O)CS(=O)(=O)CC(=O)O)cc1", "properties": {"plogp": {"source": -0.21, "target": 1.52, "change": 1.73}, "qed": {"source": 0.77, "target": 0.92, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.81, "change": 0.25}, "mutagenicity": {"... | bbbp+plogp+qed | Cc1ccc(CNC(=O)CS(=O)(=O)CC(=O)O)cc1 | Cc1ccc(CNC(=O)CS(=O)(=O)c2ccccc2)cc1 | {
"plogp": {
"source": -0.21,
"target": 1.52,
"change": 1.73
},
"qed": {
"source": 0.77,
"target": 0.92,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.81,
"change": 0.25
},
"mutagenicity": {
... | 2 | train | seen | Cc1ccc(CNC(=O)CS(=O)(=O)c2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:ea096529b3bd2d18 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1nn(CCO)c(NS(C)(=O)=O)c1Cc1cc(Cl)cc(Cl)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCc1nn(CCO)c(CC)c1Cc1cc(Cl)cc(Cl)c1 </SMILES> | {"source_smiles": "CCc1nn(CCO)c(NS(C)(=O)=O)c1Cc1cc(Cl)cc(Cl)c1", "properties": {"plogp": {"source": 0.65, "target": 1.75, "change": 1.1}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.04, "change": 0.04}, "bbbp": {"source": 0.54, "target": 0.85, "change": 0.31}, "mutageni... | bbbp+plogp+qed | CCc1nn(CCO)c(NS(C)(=O)=O)c1Cc1cc(Cl)cc(Cl)c1 | CCc1nn(CCO)c(CC)c1Cc1cc(Cl)cc(Cl)c1 | {
"plogp": {
"source": 0.65,
"target": 1.75,
"change": 1.1
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.04,
"change": 0.04
},
"bbbp": {
"source": 0.54,
"target": 0.85,
"change": 0.31
},
"mutagenicity": ... | 4 | train | seen | CCc1nn(CCO)c(CC)c1Cc1cc(Cl)cc(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:36030bc80a4b02e0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1ncc2c1NC(=O)CC2c1ccc(O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> CC(C)c1ccc(C2CC(=O)Nc3c2cnn3C)cc1 </SMILES> | {"source_smiles": "Cn1ncc2c1NC(=O)CC2c1ccc(O)cc1", "properties": {"plogp": {"source": -0.49, "target": 0.59, "change": 1.08}, "qed": {"source": 0.8, "target": 0.91, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.76, "target": 0.98, "change": 0.22}, "mutagenicity": {"sour... | bbbp+plogp+qed | Cn1ncc2c1NC(=O)CC2c1ccc(O)cc1 | CC(C)c1ccc(C2CC(=O)Nc3c2cnn3C)cc1 | {
"plogp": {
"source": -0.49,
"target": 0.59,
"change": 1.08
},
"qed": {
"source": 0.8,
"target": 0.91,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.76,
"target": 0.98,
"change": 0.22
},
"mutagenicity"... | 4 | train | seen | CC(C)c1ccc(C2CC(=O)Nc3c2cnn3C)cc1 | bbbp+plogp+qed |
mumoinstruct:train:424111913a929d5b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(OCC(=O)NCC(=O)Nc2ccc(O)cc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> Cc1cc(C)cc(NC(=O)COc2cccc(C)c2)c1 </SMILES> | {"source_smiles": "Cc1cccc(OCC(=O)NCC(=O)Nc2ccc(O)cc2)c1", "properties": {"plogp": {"source": 1.32, "target": 2.66, "change": 1.34}, "qed": {"source": 0.71, "target": 0.92, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.96, "change": 0.3}, "mutagenicity": {"... | bbbp+plogp+qed | Cc1cccc(OCC(=O)NCC(=O)Nc2ccc(O)cc2)c1 | Cc1cc(C)cc(NC(=O)COc2cccc(C)c2)c1 | {
"plogp": {
"source": 1.32,
"target": 2.66,
"change": 1.34
},
"qed": {
"source": 0.71,
"target": 0.92,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.96,
"change": 0.3
},
"mutagenicity": {
... | 5 | train | seen | Cc1cc(C)cc(NC(=O)COc2cccc(C)c2)c1 | bbbp+plogp+qed |
mumoinstruct:train:526c53806430c309 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(NC(=O)NCC(c2cccs2)[NH+]2CCCC2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CCn1cc(NC(=O)NCC(c2cccs2)N(C)C)cn1 </SMILES> | {"source_smiles": "CCn1cc(NC(=O)NCC(c2cccs2)[NH+]2CCCC2)cn1", "properties": {"plogp": {"source": -1.76, "target": 0.4, "change": 2.16}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.94, "change": 0.38}, "mutagenicit... | bbbp+plogp+qed | CCn1cc(NC(=O)NCC(c2cccs2)[NH+]2CCCC2)cn1 | CCn1cc(NC(=O)NCC(c2cccs2)N(C)C)cn1 | {
"plogp": {
"source": -1.76,
"target": 0.4,
"change": 2.16
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.94,
"change": 0.38
},
"mutagenicity":... | 5 | train | seen | CCn1cc(NC(=O)NCC(c2cccs2)N(C)C)cn1 | bbbp+plogp+qed |
mumoinstruct:train:e605293e61b3467a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(N4CC(C)(O)C4)c3F)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3nc(C)ccc3F)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(N4CC(C)(O)C4)c3F)C2)cc1", "properties": {"plogp": {"source": -0.64, "target": 0.87, "change": 1.51}, "qed": {"source": 0.73, "target": 0.89, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.45, "target": 0.91, "change": 0.4... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(N4CC(C)(O)C4)c3F)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3nc(C)ccc3F)C2)cc1 | {
"plogp": {
"source": -0.64,
"target": 0.87,
"change": 1.51
},
"qed": {
"source": 0.73,
"target": 0.89,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.45,
"target": 0.91,
"change": 0.46
},
"mutagenicity... | 1 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3nc(C)ccc3F)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:a4b625233408c093 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C(=O)CNc1ccccc1CNS(C)(=O)=O)C(CN1CCC(O)C1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 </SMILES> | {"source_smiles": "CN(C(=O)CNc1ccccc1CNS(C)(=O)=O)C(CN1CCC(O)C1)c1ccccc1", "properties": {"plogp": {"source": -0.78, "target": 1.05, "change": 1.83}, "qed": {"source": 0.5, "target": 0.72, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.39, "change": 0.39}, "bbbp": {"source": 0.46, "target": 0.8, "change": 0.34}, ... | bbbp+plogp+qed | CN(C(=O)CNc1ccccc1CNS(C)(=O)=O)C(CN1CCC(O)C1)c1ccccc1 | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | {
"plogp": {
"source": -0.78,
"target": 1.05,
"change": 1.83
},
"qed": {
"source": 0.5,
"target": 0.72,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0.39,
"change": 0.39
},
"bbbp": {
"source": 0.46,
"target": 0.8,
"change": 0.34
},
"mutagenicity": ... | 2 | train | seen | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:be7eccb4a2af8f9e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1ccc(NC(=O)CCNC(=O)c2ccco2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC(C)(C)c1ccc(NC(=O)CCNC(=O)c2ccco2)cc1 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1ccc(NC(=O)CCNC(=O)c2ccco2)cc1", "properties": {"plogp": {"source": 0.66, "target": 2.2, "change": 1.54}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.94, "change": 0.26}, "mutagenic... | bbbp+plogp+qed | CN(C)S(=O)(=O)c1ccc(NC(=O)CCNC(=O)c2ccco2)cc1 | CC(C)(C)c1ccc(NC(=O)CCNC(=O)c2ccco2)cc1 | {
"plogp": {
"source": 0.66,
"target": 2.2,
"change": 1.54
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.94,
"change": 0.26
},
"mutagenicity": {
... | 1 | train | seen | CC(C)(C)c1ccc(NC(=O)CCNC(=O)c2ccco2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:b5f50b9e176e99cf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1c(C2COCC2O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cn1c(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O </SMILES> | {"source_smiles": "Cn1c(C2COCC2O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O", "properties": {"plogp": {"source": -1.9, "target": 0.23, "change": 2.13}, "qed": {"source": 0.71, "target": 0.86, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.9, "change": 0.43}, "mutagenici... | bbbp+plogp+qed | Cn1c(C2COCC2O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O | Cn1c(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O | {
"plogp": {
"source": -1.9,
"target": 0.23,
"change": 2.13
},
"qed": {
"source": 0.71,
"target": 0.86,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.9,
"change": 0.43
},
"mutagenicity": {
... | 2 | train | seen | Cn1c(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O | bbbp+plogp+qed |
mumoinstruct:train:8f3af66c7195deba | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> NCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 </SMILES> | {"source_smiles": "CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC", "properties": {"plogp": {"source": -1.34, "target": -0.07, "change": 1.27}, "qed": {"source": 0.73, "target": 0.88, "change": 0.15}, "drd2": {"source": 0.1, "target": 0.02, "change": -0.08}, "bbbp": {"source": 0.22, "target": 0.44, "change": 0.22}, "m... | bbbp+plogp+qed | CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC | NCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | {
"plogp": {
"source": -1.34,
"target": -0.07,
"change": 1.27
},
"qed": {
"source": 0.73,
"target": 0.88,
"change": 0.15
},
"drd2": {
"source": 0.1,
"target": 0.02,
"change": -0.08
},
"bbbp": {
"source": 0.22,
"target": 0.44,
"change": 0.22
},
"mutagenic... | 5 | train | seen | NCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:c1ec42bd4389a10b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)CN(CC(=O)[O-])C(=O)CC1C[NH2+]CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CC(C)CN(C(=O)CC1C[NH2+]CCO1)C(C)C </SMILES> | {"source_smiles": "CC(C)CN(CC(=O)[O-])C(=O)CC1C[NH2+]CCO1", "properties": {"plogp": {"source": -5.13, "target": -2.82, "change": 2.31}, "qed": {"source": 0.57, "target": 0.75, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.8, "change": 0.45}, "mutagenicity":... | bbbp+plogp+qed | CC(C)CN(CC(=O)[O-])C(=O)CC1C[NH2+]CCO1 | CC(C)CN(C(=O)CC1C[NH2+]CCO1)C(C)C | {
"plogp": {
"source": -5.13,
"target": -2.82,
"change": 2.31
},
"qed": {
"source": 0.57,
"target": 0.75,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.8,
"change": 0.45
},
"mutagenicity": {
... | 0 | train | seen | CC(C)CN(C(=O)CC1C[NH2+]CCO1)C(C)C | bbbp+plogp+qed |
mumoinstruct:train:78729f3dc52e7c1a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(S(=O)(=O)[O-])cc1NS(=O)(=O)c1ccc(C)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> COc1ccc(C)cc1NS(=O)(=O)c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(S(=O)(=O)[O-])cc1NS(=O)(=O)c1ccc(C)cc1", "properties": {"plogp": {"source": 0.62, "target": 2.2, "change": 1.58}, "qed": {"source": 0.82, "target": 0.93, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.79, "change": 0.41}, "mutageni... | bbbp+plogp+qed | COc1ccc(S(=O)(=O)[O-])cc1NS(=O)(=O)c1ccc(C)cc1 | COc1ccc(C)cc1NS(=O)(=O)c1ccccc1 | {
"plogp": {
"source": 0.62,
"target": 2.2,
"change": 1.58
},
"qed": {
"source": 0.82,
"target": 0.93,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.79,
"change": 0.41
},
"mutagenicity": {
... | 0 | train | seen | COc1ccc(C)cc1NS(=O)(=O)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:050b8952aef3004d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCNC(=O)c1c[nH]c2nccc(Cl)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> O=C(NCCC(=O)N1CCCC1)c1c[nH]c2nccc(Cl)c12 </SMILES> | {"source_smiles": "C[NH+](C)CCNC(=O)c1c[nH]c2nccc(Cl)c12", "properties": {"plogp": {"source": -2.11, "target": 0.63, "change": 2.74}, "qed": {"source": 0.74, "target": 0.9, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.39, "target": 0.78, "change": 0.39}, "mutagenicity... | bbbp+plogp+qed | C[NH+](C)CCNC(=O)c1c[nH]c2nccc(Cl)c12 | O=C(NCCC(=O)N1CCCC1)c1c[nH]c2nccc(Cl)c12 | {
"plogp": {
"source": -2.11,
"target": 0.63,
"change": 2.74
},
"qed": {
"source": 0.74,
"target": 0.9,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.39,
"target": 0.78,
"change": 0.39
},
"mutagenici... | 2 | train | seen | O=C(NCCC(=O)N1CCCC1)c1c[nH]c2nccc(Cl)c12 | bbbp+plogp+qed |
mumoinstruct:train:bbce453d8e894ef7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NCNS(=O)(=O)c2ccc(C)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NCNS(=O)(=O)c2ccc(C)cc2)cc1", "properties": {"plogp": {"source": 0.76, "target": 2.11, "change": 1.35}, "qed": {"source": 0.77, "target": 0.92, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.8, "change": 0.45}, "mutagenicit... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NCNS(=O)(=O)c2ccc(C)cc2)cc1 | Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1 | {
"plogp": {
"source": 0.76,
"target": 2.11,
"change": 1.35
},
"qed": {
"source": 0.77,
"target": 0.92,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.8,
"change": 0.45
},
"mutagenicity": {
... | 4 | train | seen | Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:27d1198965663ac2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)c1ccc(S(=O)(=O)c2cnc(N3CC[NH+](C4CCCCC4)CC3)nc2N)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CC1CCCN(c2ncc(S(=O)(=O)c3ccc(C(C)C)cc3)c(N)n2)C1 </SMILES> | {"source_smiles": "CC(C)c1ccc(S(=O)(=O)c2cnc(N3CC[NH+](C4CCCCC4)CC3)nc2N)cc1", "properties": {"plogp": {"source": -0.67, "target": 0.99, "change": 1.66}, "qed": {"source": 0.73, "target": 0.88, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.35, "target": 0.91, "change": ... | bbbp+plogp+qed | CC(C)c1ccc(S(=O)(=O)c2cnc(N3CC[NH+](C4CCCCC4)CC3)nc2N)cc1 | CC1CCCN(c2ncc(S(=O)(=O)c3ccc(C(C)C)cc3)c(N)n2)C1 | {
"plogp": {
"source": -0.67,
"target": 0.99,
"change": 1.66
},
"qed": {
"source": 0.73,
"target": 0.88,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.35,
"target": 0.91,
"change": 0.56
},
"mutagenicity... | 5 | train | seen | CC1CCCN(c2ncc(S(=O)(=O)c3ccc(C(C)C)cc3)c(N)n2)C1 | bbbp+plogp+qed |
mumoinstruct:train:21f0d84c2d5cde3d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1nc[nH]n1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> O=C(Nc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 </SMILES> | {"source_smiles": "O=C(Nc1nc[nH]n1)c1ccc(S(=O)(=O)N2CCOCC2)cc1", "properties": {"plogp": {"source": -0.88, "target": 1.47, "change": 2.35}, "qed": {"source": 0.82, "target": 0.92, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.91, "change": 0.36}, "mutagenici... | bbbp+plogp+qed | O=C(Nc1nc[nH]n1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | O=C(Nc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | {
"plogp": {
"source": -0.88,
"target": 1.47,
"change": 2.35
},
"qed": {
"source": 0.82,
"target": 0.92,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.91,
"change": 0.36
},
"mutagenicity": {
... | 5 | train | seen | O=C(Nc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:f5c21bb6bb0a6d4c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (p... | <SMILES> Oc1ccc2c3c1OC1c4c(c5c(Br)ccc6c5n4CCC6)CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -25.64, "change": 3.39}, "qed": {"source": 0.25, "target": 0.5, "change": 0.25}, "drd2": {"source": 0.03, "target": 0.77, "change": 0.74}, "bbbp": {"source": ... | bbbp+plogp+qed | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4c(c5c(Br)ccc6c5n4CCC6)CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.03,
"target": -25.64,
"change": 3.39
},
"qed": {
"source": 0.25,
"target": 0.5,
"change": 0.25
},
"drd2": {
"source": 0.03,
"target": 0.77,
"change": 0.74
},
"bbbp": {
"source": 0.62,
"target": 0.95,
"change": 0.33
},
"mutageni... | 1 | train | seen | Oc1ccc2c3c1OC1c4c(c5c(Br)ccc6c5n4CCC6)CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+plogp+qed |
mumoinstruct:train:4577cda0174255fb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1cccnc1)c1ccn[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only conta... | <SMILES> O=C(Nc1cccnc1)c1ccc(Br)cc1 </SMILES> | {"source_smiles": "O=C(Nc1cccnc1)c1ccn[nH]1", "properties": {"plogp": {"source": 0.28, "target": 2.42, "change": 2.14}, "qed": {"source": 0.74, "target": 0.92, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.94, "change": 0.23}, "mutagenicity": {"source": 0.0... | bbbp+plogp+qed | O=C(Nc1cccnc1)c1ccn[nH]1 | O=C(Nc1cccnc1)c1ccc(Br)cc1 | {
"plogp": {
"source": 0.28,
"target": 2.42,
"change": 2.14
},
"qed": {
"source": 0.74,
"target": 0.92,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.94,
"change": 0.23
},
"mutagenicity": {
... | 0 | train | seen | O=C(Nc1cccnc1)c1ccc(Br)cc1 | bbbp+plogp+qed |
mumoinstruct:train:53fcefe9c9cb63b4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCCN(C(=O)C(CNC(=O)OC(C)(C)C)c2ccccc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(C)(C)OC(=O)NCC(C(=O)N1CCCCC1)c1ccccc1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCCN(C(=O)C(CNC(=O)OC(C)(C)C)c2ccccc2)C1", "properties": {"plogp": {"source": -1.42, "target": 1.44, "change": 2.86}, "qed": {"source": 0.82, "target": 0.92, "change": 0.1}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.59, "target": 0.98, "change": 0.39}, ... | bbbp+plogp+qed | C[NH+](C)C1CCCN(C(=O)C(CNC(=O)OC(C)(C)C)c2ccccc2)C1 | CC(C)(C)OC(=O)NCC(C(=O)N1CCCCC1)c1ccccc1 | {
"plogp": {
"source": -1.42,
"target": 1.44,
"change": 2.86
},
"qed": {
"source": 0.82,
"target": 0.92,
"change": 0.1
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.59,
"target": 0.98,
"change": 0.39
},
"mutagenicity"... | 1 | train | seen | CC(C)(C)OC(=O)NCC(C(=O)N1CCCCC1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:f5808e098981eb61 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1CC(C(=O)NC2CC[NH+]3CCCCC23)CC1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CCN1CC(C(=O)NC2CCCCC2OC2CCCC2)CC1=O </SMILES> | {"source_smiles": "CCN1CC(C(=O)NC2CC[NH+]3CCCCC23)CC1=O", "properties": {"plogp": {"source": -4.31, "target": -0.4, "change": 3.91}, "qed": {"source": 0.71, "target": 0.84, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.34, "target": 0.93, "change": 0.59}, "mutagenicity": {... | bbbp+plogp+qed | CCN1CC(C(=O)NC2CC[NH+]3CCCCC23)CC1=O | CCN1CC(C(=O)NC2CCCCC2OC2CCCC2)CC1=O | {
"plogp": {
"source": -4.31,
"target": -0.4,
"change": 3.91
},
"qed": {
"source": 0.71,
"target": 0.84,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.34,
"target": 0.93,
"change": 0.59
},
"mutagenicity": {
... | 1 | train | seen | CCN1CC(C(=O)NC2CCCCC2OC2CCCC2)CC1=O | bbbp+plogp+qed |
mumoinstruct:train:d5893dc2183a3e14 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)c1ccc(C[NH+]2CC(O)C(O)C2)o1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> COC(=O)c1ccc(C[NH+]2CCC(CS(N)(=O)=O)CC2)o1 </SMILES> | {"source_smiles": "COC(=O)c1ccc(C[NH+]2CC(O)C(O)C2)o1", "properties": {"plogp": {"source": -4.69, "target": -3.16, "change": 1.53}, "qed": {"source": 0.54, "target": 0.69, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.23, "target": 0.54, "change": 0.31}, "mutagenicity": {"... | bbbp+plogp+qed | COC(=O)c1ccc(C[NH+]2CC(O)C(O)C2)o1 | COC(=O)c1ccc(C[NH+]2CCC(CS(N)(=O)=O)CC2)o1 | {
"plogp": {
"source": -4.69,
"target": -3.16,
"change": 1.53
},
"qed": {
"source": 0.54,
"target": 0.69,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.23,
"target": 0.54,
"change": 0.31
},
"mutagenicity": {
... | 4 | train | seen | COC(=O)c1ccc(C[NH+]2CCC(CS(N)(=O)=O)CC2)o1 | bbbp+plogp+qed |
mumoinstruct:train:c7479224859133ef | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCC(=C(C#N)C#N)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCC(=C(C#N)C#N)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.35, "target": 0.69, "change": 1.04}, "qed": {"source": 0.78, "target": 0.9, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.89, "change": 0.35}, ... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCC(=C(C#N)C#N)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.35,
"target": 0.69,
"change": 1.04
},
"qed": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.89,
"change": 0.35
},
"mutagenicity": {
... | 1 | train | seen | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:3e28ce9bc9c72d00 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cccc(S(N)(=O)=O)c3)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1F </SMILES> | {"source_smiles": "CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cccc(S(N)(=O)=O)c3)c2)CC1", "properties": {"plogp": {"source": 0.03, "target": 1.41, "change": 1.38}, "qed": {"source": 0.7, "target": 0.87, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.92, "change": 0.42}, ... | bbbp+plogp+qed | CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cccc(S(N)(=O)=O)c3)c2)CC1 | Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1F | {
"plogp": {
"source": 0.03,
"target": 1.41,
"change": 1.38
},
"qed": {
"source": 0.7,
"target": 0.87,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.92,
"change": 0.42
},
"mutagenicity": {
"... | 0 | train | seen | Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1F | bbbp+plogp+qed |
mumoinstruct:train:6ee4c3c777b9225d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)NC(=O)C(=O)NCC(c1ccc2c(c1)CCCN2C)N1CC[NH+](C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CN1CCCc2cc(C(CNC(=O)c3ccc(Br)o3)N3CC[NH+](C)CC3)ccc21 </SMILES> | {"source_smiles": "CC(C)NC(=O)C(=O)NCC(c1ccc2c(c1)CCCN2C)N1CC[NH+](C)CC1", "properties": {"plogp": {"source": -2.77, "target": -1.27, "change": 1.5}, "qed": {"source": 0.59, "target": 0.71, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.36, "change": 0.35}, "bbbp": {"source": 0.42, "target": 0.86, "change": 0.44... | bbbp+plogp+qed | CC(C)NC(=O)C(=O)NCC(c1ccc2c(c1)CCCN2C)N1CC[NH+](C)CC1 | CN1CCCc2cc(C(CNC(=O)c3ccc(Br)o3)N3CC[NH+](C)CC3)ccc21 | {
"plogp": {
"source": -2.77,
"target": -1.27,
"change": 1.5
},
"qed": {
"source": 0.59,
"target": 0.71,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.36,
"change": 0.35
},
"bbbp": {
"source": 0.42,
"target": 0.86,
"change": 0.44
},
"mutagenici... | 4 | train | seen | CN1CCCc2cc(C(CNC(=O)c3ccc(Br)o3)N3CC[NH+](C)CC3)ccc21 | bbbp+plogp+qed |
mumoinstruct:train:e0a8e35af5c9112f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1CSC(=Cc2nc(O)cs2)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contai... | <SMILES> O=C1CSC(=Cc2nc(-c3ccccc3)cs2)N1 </SMILES> | {"source_smiles": "O=C1CSC(=Cc2nc(O)cs2)N1", "properties": {"plogp": {"source": -1.67, "target": 0.89, "change": 2.56}, "qed": {"source": 0.73, "target": 0.92, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.94, "change": 0.28}, "mutagenicity": {"source": 0.2... | bbbp+plogp+qed | O=C1CSC(=Cc2nc(O)cs2)N1 | O=C1CSC(=Cc2nc(-c3ccccc3)cs2)N1 | {
"plogp": {
"source": -1.67,
"target": 0.89,
"change": 2.56
},
"qed": {
"source": 0.73,
"target": 0.92,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.94,
"change": 0.28
},
"mutagenicity": {
... | 2 | train | seen | O=C1CSC(=Cc2nc(-c3ccccc3)cs2)N1 | bbbp+plogp+qed |
mumoinstruct:train:463d0c614759bc80 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cc(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> Cc1ccc(NC(=O)NCc2cccnc2)cc1 </SMILES> | {"source_smiles": "Cn1cc(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)cn1", "properties": {"plogp": {"source": 0.81, "target": 2.11, "change": 1.3}, "qed": {"source": 0.71, "target": 0.87, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.89, "change": 0.38}, "mutagenic... | bbbp+plogp+qed | Cn1cc(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)cn1 | Cc1ccc(NC(=O)NCc2cccnc2)cc1 | {
"plogp": {
"source": 0.81,
"target": 2.11,
"change": 1.3
},
"qed": {
"source": 0.71,
"target": 0.87,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.89,
"change": 0.38
},
"mutagenicity": {
... | 4 | train | seen | Cc1ccc(NC(=O)NCc2cccnc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:5cfb226dc077673f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nn(C)c(N2CCOCC2)c1CNCC1CCC[NH+]1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> Cc1nn(C)c(N2CCOCC2)c1CNCC1CCCN1C </SMILES> | {"source_smiles": "Cc1nn(C)c(N2CCOCC2)c1CNCC1CCC[NH+]1C", "properties": {"plogp": {"source": -3.61, "target": -0.99, "change": 2.62}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.66, "target": 0.96, "change": 0.3}, "mutagenicity"... | bbbp+plogp+qed | Cc1nn(C)c(N2CCOCC2)c1CNCC1CCC[NH+]1C | Cc1nn(C)c(N2CCOCC2)c1CNCC1CCCN1C | {
"plogp": {
"source": -3.61,
"target": -0.99,
"change": 2.62
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.66,
"target": 0.96,
"change": 0.3
},
"mutagenici... | 1 | train | seen | Cc1nn(C)c(N2CCOCC2)c1CNCC1CCCN1C | bbbp+plogp+qed |
mumoinstruct:train:997427c5721f47f7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penali... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(Br)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -27.84, "target": -25.66, "change": 2.18}, "qed": {"source": 0.35, "target": 0.5, "change": 0.15}, "drd2": {"source": 0.04, "target": 0.99, "change": 0.95}, "bbbp": {"source": 0.73,... | bbbp+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5c(Br)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -27.84,
"target": -25.66,
"change": 2.18
},
"qed": {
"source": 0.35,
"target": 0.5,
"change": 0.15
},
"drd2": {
"source": 0.04,
"target": 0.99,
"change": 0.95
},
"bbbp": {
"source": 0.73,
"target": 0.96,
"change": 0.23
},
"mutageni... | 4 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5c(Br)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+plogp+qed |
mumoinstruct:train:8204755f19976af9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C(CNC(=O)N2CC[NH+](C3CCCC3)CC2)[NH+](C)C)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> Cc1ccc(C(C)NC(=O)N2CC[NH+](C3CCCC3)CC2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(C(CNC(=O)N2CC[NH+](C3CCCC3)CC2)[NH+](C)C)cc1", "properties": {"plogp": {"source": -3.42, "target": -1.1, "change": 2.32}, "qed": {"source": 0.68, "target": 0.88, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.35, "target": 0.55, "change": 0.2}, "... | bbbp+plogp+qed | Cc1ccc(C(CNC(=O)N2CC[NH+](C3CCCC3)CC2)[NH+](C)C)cc1 | Cc1ccc(C(C)NC(=O)N2CC[NH+](C3CCCC3)CC2)cc1 | {
"plogp": {
"source": -3.42,
"target": -1.1,
"change": 2.32
},
"qed": {
"source": 0.68,
"target": 0.88,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.35,
"target": 0.55,
"change": 0.2
},
"mutagenicity":... | 4 | train | seen | Cc1ccc(C(C)NC(=O)N2CC[NH+](C3CCCC3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:8512622108308205 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1ccc(CCC(=O)Nc2cccn(C)c2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> Cc1ccc(CCC(=O)Nc2cccn(C)c2=O)cc1 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc(CCC(=O)Nc2cccn(C)c2=O)cc1", "properties": {"plogp": {"source": 0.24, "target": 1.52, "change": 1.28}, "qed": {"source": 0.81, "target": 0.93, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.96, "change": 0.26}, "mutagenicity... | bbbp+plogp+qed | CNS(=O)(=O)c1ccc(CCC(=O)Nc2cccn(C)c2=O)cc1 | Cc1ccc(CCC(=O)Nc2cccn(C)c2=O)cc1 | {
"plogp": {
"source": 0.24,
"target": 1.52,
"change": 1.28
},
"qed": {
"source": 0.81,
"target": 0.93,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.96,
"change": 0.26
},
"mutagenicity": {
... | 1 | train | seen | Cc1ccc(CCC(=O)Nc2cccn(C)c2=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:3957816df2ebe76a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1cc[nH]n1)c1csc(-c2cccs2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CCCNC(=O)c1csc(-c2cccs2)n1 </SMILES> | {"source_smiles": "O=C(NCc1cc[nH]n1)c1csc(-c2cccs2)n1", "properties": {"plogp": {"source": 0.48, "target": 1.71, "change": 1.23}, "qed": {"source": 0.78, "target": 0.91, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.93, "change": 0.28}, "mutagenicity": {"so... | bbbp+plogp+qed | O=C(NCc1cc[nH]n1)c1csc(-c2cccs2)n1 | CCCNC(=O)c1csc(-c2cccs2)n1 | {
"plogp": {
"source": 0.48,
"target": 1.71,
"change": 1.23
},
"qed": {
"source": 0.78,
"target": 0.91,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.93,
"change": 0.28
},
"mutagenicity": {
... | 0 | train | seen | CCCNC(=O)c1csc(-c2cccs2)n1 | bbbp+plogp+qed |
mumoinstruct:train:342d100a26db9e1b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -2.04, "target": -0.41, "change": 1.63}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.83, "change": 0.3}, "mutag... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -2.04,
"target": -0.41,
"change": 1.63
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.83,
"change": 0.3
},
"mutagenicity": {
... | 2 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:9ef11e812e577143 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC1=NS(=O)(=O)c2ccccc21)C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> Cc1ccc(NC(=O)C(C)NC2=NS(=O)(=O)c3ccccc32)cc1 </SMILES> | {"source_smiles": "CC(NC1=NS(=O)(=O)c2ccccc21)C(=O)[O-]", "properties": {"plogp": {"source": -2.67, "target": 0.46, "change": 3.13}, "qed": {"source": 0.72, "target": 0.89, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.73, "change": 0.38}, "mutagenicity": {... | bbbp+plogp+qed | CC(NC1=NS(=O)(=O)c2ccccc21)C(=O)[O-] | Cc1ccc(NC(=O)C(C)NC2=NS(=O)(=O)c3ccccc32)cc1 | {
"plogp": {
"source": -2.67,
"target": 0.46,
"change": 3.13
},
"qed": {
"source": 0.72,
"target": 0.89,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.73,
"change": 0.38
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(NC(=O)C(C)NC2=NS(=O)(=O)c3ccccc32)cc1 | bbbp+plogp+qed |
mumoinstruct:train:6315b6009f753f7a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(NC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> COc1cccc(NC(=O)COc2ccc(C(F)(F)F)cc2)c1 </SMILES> | {"source_smiles": "COc1cccc(NC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)c1", "properties": {"plogp": {"source": 1.6, "target": 2.7, "change": 1.1}, "qed": {"source": 0.74, "target": 0.91, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.75, "target": 0.98, "change": 0.23}, "mutagenicit... | bbbp+plogp+qed | COc1cccc(NC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)c1 | COc1cccc(NC(=O)COc2ccc(C(F)(F)F)cc2)c1 | {
"plogp": {
"source": 1.6,
"target": 2.7,
"change": 1.1
},
"qed": {
"source": 0.74,
"target": 0.91,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.75,
"target": 0.98,
"change": 0.23
},
"mutagenicity": {
"s... | 4 | train | seen | COc1cccc(NC(=O)COc2ccc(C(F)(F)F)cc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:049f803ab7999285 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(=O)NCC1CN(c2ccc(-n3cnnc3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -2.04, "target": -0.96, "change": 1.08}, "qed": {"source": 0.77, "target": 0.9, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.81, "change": 0.28}, "mutag... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3cnnc3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -2.04,
"target": -0.96,
"change": 1.08
},
"qed": {
"source": 0.77,
"target": 0.9,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.81,
"change": 0.28
},
"mutagenicity": {
... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(-n3cnnc3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:6176deee52cc6f7e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1OC)C(c1ccc(S(N)(=O)=O)cc1)N(S(N)(=O)=O)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(S(N)(=O)=O)CC2 </SMILES> | {"source_smiles": "COc1cc2c(cc1OC)C(c1ccc(S(N)(=O)=O)cc1)N(S(N)(=O)=O)CC2", "properties": {"plogp": {"source": -0.96, "target": 0.24, "change": 1.2}, "qed": {"source": 0.71, "target": 0.9, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.67, "target": 0.95, "change": 0.28},... | bbbp+plogp+qed | COc1cc2c(cc1OC)C(c1ccc(S(N)(=O)=O)cc1)N(S(N)(=O)=O)CC2 | COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(S(N)(=O)=O)CC2 | {
"plogp": {
"source": -0.96,
"target": 0.24,
"change": 1.2
},
"qed": {
"source": 0.71,
"target": 0.9,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.67,
"target": 0.95,
"change": 0.28
},
"mutagenicity": ... | 4 | train | seen | COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(S(N)(=O)=O)CC2 | bbbp+plogp+qed |
mumoinstruct:train:a73fa014b1135875 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(CC(NC(=O)NC2CCC([NH+](C)C)C2)C2CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> COc1cccc(CC(NC(=O)NC2CCCCC2OC)C2CC2)c1 </SMILES> | {"source_smiles": "COc1cccc(CC(NC(=O)NC2CCC([NH+](C)C)C2)C2CC2)c1", "properties": {"plogp": {"source": -1.8, "target": 0.52, "change": 2.32}, "qed": {"source": 0.7, "target": 0.8, "change": 0.1}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.68, "target": 0.96, "change": 0.28}, "mutagen... | bbbp+plogp+qed | COc1cccc(CC(NC(=O)NC2CCC([NH+](C)C)C2)C2CC2)c1 | COc1cccc(CC(NC(=O)NC2CCCCC2OC)C2CC2)c1 | {
"plogp": {
"source": -1.8,
"target": 0.52,
"change": 2.32
},
"qed": {
"source": 0.7,
"target": 0.8,
"change": 0.1
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.68,
"target": 0.96,
"change": 0.28
},
"mutagenicity": {... | 0 | train | seen | COc1cccc(CC(NC(=O)NC2CCCCC2OC)C2CC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:998ff086c6142511 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCCC1CN1CC(C(=O)NCc2ccc(C(N)=O)o2)CC1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> NC(=O)c1ccc(CNC(=O)C2CC(=O)N(CC3CC3)C2)o1 </SMILES> | {"source_smiles": "CC[NH+]1CCCC1CN1CC(C(=O)NCc2ccc(C(N)=O)o2)CC1=O", "properties": {"plogp": {"source": -4.02, "target": -1.13, "change": 2.89}, "qed": {"source": 0.57, "target": 0.79, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.13, "target": 0.94, "change": 0.81}, "muta... | bbbp+plogp+qed | CC[NH+]1CCCC1CN1CC(C(=O)NCc2ccc(C(N)=O)o2)CC1=O | NC(=O)c1ccc(CNC(=O)C2CC(=O)N(CC3CC3)C2)o1 | {
"plogp": {
"source": -4.02,
"target": -1.13,
"change": 2.89
},
"qed": {
"source": 0.57,
"target": 0.79,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.13,
"target": 0.94,
"change": 0.81
},
"mutagenicity": {
... | 2 | train | seen | NC(=O)c1ccc(CNC(=O)C2CC(=O)N(CC3CC3)C2)o1 | bbbp+plogp+qed |
mumoinstruct:train:2b7ddbbb1975c955 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cc1csc(Nc2ccccn2)n1)Nc1ccc(-n2cnnn2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> O=C(Cc1csc(Nc2ccccn2)n1)Nc1ccc(Cl)cc1 </SMILES> | {"source_smiles": "O=C(Cc1csc(Nc2ccccn2)n1)Nc1ccc(-n2cnnn2)cc1", "properties": {"plogp": {"source": 0.99, "target": 2.58, "change": 1.59}, "qed": {"source": 0.53, "target": 0.73, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.62, "target": 0.86, "change": 0.24}, "mutagenicit... | bbbp+plogp+qed | O=C(Cc1csc(Nc2ccccn2)n1)Nc1ccc(-n2cnnn2)cc1 | O=C(Cc1csc(Nc2ccccn2)n1)Nc1ccc(Cl)cc1 | {
"plogp": {
"source": 0.99,
"target": 2.58,
"change": 1.59
},
"qed": {
"source": 0.53,
"target": 0.73,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 0.86,
"change": 0.24
},
"mutagenicity": {
... | 1 | train | seen | O=C(Cc1csc(Nc2ccccn2)n1)Nc1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:18d217e1259781b9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CC(=O)NCC[NH+](C)C)S(=O)(=O)c1cc(Cl)ccc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> Cc1ccc(CNC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)s1 </SMILES> | {"source_smiles": "CN(CC(=O)NCC[NH+](C)C)S(=O)(=O)c1cc(Cl)ccc1Cl", "properties": {"plogp": {"source": -1.69, "target": 1.72, "change": 3.41}, "qed": {"source": 0.7, "target": 0.8, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.23, "target": 0.69, "change": 0.46}, "mutagenici... | bbbp+plogp+qed | CN(CC(=O)NCC[NH+](C)C)S(=O)(=O)c1cc(Cl)ccc1Cl | Cc1ccc(CNC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)s1 | {
"plogp": {
"source": -1.69,
"target": 1.72,
"change": 3.41
},
"qed": {
"source": 0.7,
"target": 0.8,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.23,
"target": 0.69,
"change": 0.46
},
"mutagenicity": {
"... | 5 | train | seen | Cc1ccc(CNC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)s1 | bbbp+plogp+qed |
mumoinstruct:train:f2f4e5b9510bf9f1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(Cc1ccnn1C)C(=O)c1c(C(=O)[O-])cnn1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CN(Cc1ccnn1C)C(=O)c1c(Cl)cnn1C </SMILES> | {"source_smiles": "CN(Cc1ccnn1C)C(=O)c1c(C(=O)[O-])cnn1C", "properties": {"plogp": {"source": -2.45, "target": -0.4, "change": 2.05}, "qed": {"source": 0.7, "target": 0.84, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.56, "target": 0.94, "change": 0.38}, "mutagenicity":... | bbbp+plogp+qed | CN(Cc1ccnn1C)C(=O)c1c(C(=O)[O-])cnn1C | CN(Cc1ccnn1C)C(=O)c1c(Cl)cnn1C | {
"plogp": {
"source": -2.45,
"target": -0.4,
"change": 2.05
},
"qed": {
"source": 0.7,
"target": 0.84,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.56,
"target": 0.94,
"change": 0.38
},
"mutagenicity":... | 4 | train | seen | CN(Cc1ccnn1C)C(=O)c1c(Cl)cnn1C | bbbp+plogp+qed |
mumoinstruct:train:2c91911857db881b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C=NNC(=O)c4cccc(F)c4)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C=NNC(=O)c4cccc(F)c4)CC3)cc21", "properties": {"plogp": {"source": 0.51, "target": 1.67, "change": 1.16}, "qed": {"source": 0.32, "target": 0.7, "change": 0.38}, "drd2": {"source": 0.01, "target": 0.68, "change": 0.67}, "bbbp": {"source": 0.17, "target": 0.56, "chang... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C=NNC(=O)c4cccc(F)c4)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": 0.51,
"target": 1.67,
"change": 1.16
},
"qed": {
"source": 0.32,
"target": 0.7,
"change": 0.38
},
"drd2": {
"source": 0.01,
"target": 0.68,
"change": 0.67
},
"bbbp": {
"source": 0.17,
"target": 0.56,
"change": 0.39
},
"mutagenicity... | 0 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+plogp+qed |
mumoinstruct:train:f0f7e1a053aacbec | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCCOc1ccc(NC(=O)C2CCC(=O)O2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> O=C1CCC(C(=O)Nc2ccc(OCC3CC3)cc2)O1 </SMILES> | {"source_smiles": "C[NH+](C)CCCOc1ccc(NC(=O)C2CCC(=O)O2)cc1", "properties": {"plogp": {"source": -1.89, "target": 0.54, "change": 2.43}, "qed": {"source": 0.56, "target": 0.84, "change": 0.28}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.95, "change": 0.6}, "mutagenicity"... | bbbp+plogp+qed | C[NH+](C)CCCOc1ccc(NC(=O)C2CCC(=O)O2)cc1 | O=C1CCC(C(=O)Nc2ccc(OCC3CC3)cc2)O1 | {
"plogp": {
"source": -1.89,
"target": 0.54,
"change": 2.43
},
"qed": {
"source": 0.56,
"target": 0.84,
"change": 0.28
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.95,
"change": 0.6
},
"mutagenicity": {
... | 1 | train | seen | O=C1CCC(C(=O)Nc2ccc(OCC3CC3)cc2)O1 | bbbp+plogp+qed |
mumoinstruct:train:86a04bfeac79b193 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCC(NC(=O)NCc2ccc(N3CC[NH+](CC4CC4)CC3)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC(=O)N1CCC(NC(=O)NCc2ccc(N3CCN(C4CC4)CC3)cc2)C1 </SMILES> | {"source_smiles": "CC(=O)N1CCC(NC(=O)NCc2ccc(N3CC[NH+](CC4CC4)CC3)cc2)C1", "properties": {"plogp": {"source": -2.18, "target": -0.09, "change": 2.09}, "qed": {"source": 0.64, "target": 0.8, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.04, "change": 0.03}, "bbbp": {"source": 0.37, "target": 0.89, "change": 0.52... | bbbp+plogp+qed | CC(=O)N1CCC(NC(=O)NCc2ccc(N3CC[NH+](CC4CC4)CC3)cc2)C1 | CC(=O)N1CCC(NC(=O)NCc2ccc(N3CCN(C4CC4)CC3)cc2)C1 | {
"plogp": {
"source": -2.18,
"target": -0.09,
"change": 2.09
},
"qed": {
"source": 0.64,
"target": 0.8,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.04,
"change": 0.03
},
"bbbp": {
"source": 0.37,
"target": 0.89,
"change": 0.52
},
"mutagenici... | 4 | train | seen | CC(=O)N1CCC(NC(=O)NCc2ccc(N3CCN(C4CC4)CC3)cc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:676d1db69481000c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(S(N)(=O)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(S(N)(=O)=O)cc1", "properties": {"plogp": {"source": -0.92, "target": 0.27, "change": 1.19}, "qed": {"source": 0.77, "target": 0.94, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.92, "change": 0.32}, "mut... | bbbp+plogp+qed | COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(S(N)(=O)=O)cc1 | COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccccc1 | {
"plogp": {
"source": -0.92,
"target": 0.27,
"change": 1.19
},
"qed": {
"source": 0.77,
"target": 0.94,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.92,
"change": 0.32
},
"mutagenicity": {
... | 0 | train | seen | COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:985319a4645c6f80 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C=NNC(=O)c4ccc(F)cc4)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C=NNC(=O)c4ccc(F)cc4)CC3)cc21", "properties": {"plogp": {"source": 0.56, "target": 1.67, "change": 1.11}, "qed": {"source": 0.32, "target": 0.7, "change": 0.38}, "drd2": {"source": 0.0, "target": 0.68, "change": 0.68}, "bbbp": {"source": 0.14, "target": 0.56, "change... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C=NNC(=O)c4ccc(F)cc4)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": 0.56,
"target": 1.67,
"change": 1.11
},
"qed": {
"source": 0.32,
"target": 0.7,
"change": 0.38
},
"drd2": {
"source": 0,
"target": 0.68,
"change": 0.68
},
"bbbp": {
"source": 0.14,
"target": 0.56,
"change": 0.42
},
"mutagenicity": ... | 0 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+plogp+qed |
mumoinstruct:train:fc761a41a20b4166 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nc(N5CCN(C)CC5)nc(N5CCN(C)CC5)n4)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(N)cc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nc(N5CCN(C)CC5)nc(N5CCN(C)CC5)n4)CC3)cc21", "properties": {"plogp": {"source": -0.78, "target": 1.21, "change": 1.99}, "qed": {"source": 0.44, "target": 0.61, "change": 0.17}, "drd2": {"source": 0.05, "target": 0.34, "change": 0.29}, "bbbp": {"source": 0.15, "targe... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nc(N5CCN(C)CC5)nc(N5CCN(C)CC5)n4)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(N)cc4)CC3)cc21 | {
"plogp": {
"source": -0.78,
"target": 1.21,
"change": 1.99
},
"qed": {
"source": 0.44,
"target": 0.61,
"change": 0.17
},
"drd2": {
"source": 0.05,
"target": 0.34,
"change": 0.29
},
"bbbp": {
"source": 0.15,
"target": 0.39,
"change": 0.24
},
"mutagenici... | 1 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(N)cc4)CC3)cc21 | bbbp+plogp+qed |
mumoinstruct:train:4b15f294c0eadce0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(F)c(NC(=O)C(=O)NC2CCC([NH+]3CCCCC3)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> COc1ccc(F)c(NC(=O)C(=O)NC2CCCCC2)c1 </SMILES> | {"source_smiles": "COc1ccc(F)c(NC(=O)C(=O)NC2CCC([NH+]3CCCCC3)CC2)c1", "properties": {"plogp": {"source": -1.05, "target": 1.38, "change": 2.43}, "qed": {"source": 0.69, "target": 0.84, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.55, "target": 0.96, "change": 0.41}, "... | bbbp+plogp+qed | COc1ccc(F)c(NC(=O)C(=O)NC2CCC([NH+]3CCCCC3)CC2)c1 | COc1ccc(F)c(NC(=O)C(=O)NC2CCCCC2)c1 | {
"plogp": {
"source": -1.05,
"target": 1.38,
"change": 2.43
},
"qed": {
"source": 0.69,
"target": 0.84,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.55,
"target": 0.96,
"change": 0.41
},
"mutagenicity... | 2 | train | seen | COc1ccc(F)c(NC(=O)C(=O)NC2CCCCC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:2e8b764ceed6fce6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(c1cncnc1)C(C)(C)[NH+]1CCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CC(C)(C(Nc1ccccc1)c1cncnc1)[NH+]1CCCC1 </SMILES> | {"source_smiles": "CNC(c1cncnc1)C(C)(C)[NH+]1CCCC1", "properties": {"plogp": {"source": -3.33, "target": -1.24, "change": 2.09}, "qed": {"source": 0.78, "target": 0.89, "change": 0.11}, "drd2": {"source": 0.04, "target": 0.01, "change": -0.03}, "bbbp": {"source": 0.21, "target": 0.61, "change": 0.4}, "mutagenicity": {"... | bbbp+plogp+qed | CNC(c1cncnc1)C(C)(C)[NH+]1CCCC1 | CC(C)(C(Nc1ccccc1)c1cncnc1)[NH+]1CCCC1 | {
"plogp": {
"source": -3.33,
"target": -1.24,
"change": 2.09
},
"qed": {
"source": 0.78,
"target": 0.89,
"change": 0.11
},
"drd2": {
"source": 0.04,
"target": 0.01,
"change": -0.03
},
"bbbp": {
"source": 0.21,
"target": 0.61,
"change": 0.4
},
"mutagenic... | 2 | train | seen | CC(C)(C(Nc1ccccc1)c1cncnc1)[NH+]1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:4e2c4377c7b9ffe5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCC(N2CC3CC(C2)c2ccc(NC(=O)c4ccc(C#N)cc4)c(=O)n2C3)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CCC(C)N1CC2CC(C1)c1ccc(NC(=O)c3ccc(C#N)cc3)c(=O)n1C2 </SMILES> | {"source_smiles": "C[NH+]1CCC(N2CC3CC(C2)c2ccc(NC(=O)c4ccc(C#N)cc4)c(=O)n2C3)CC1", "properties": {"plogp": {"source": -9.9, "target": -7.65, "change": 2.25}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.16, "target": 0.11, "change": -0.05}, "bbbp": {"source": 0.37, "target": 0.88, "chan... | bbbp+plogp+qed | C[NH+]1CCC(N2CC3CC(C2)c2ccc(NC(=O)c4ccc(C#N)cc4)c(=O)n2C3)CC1 | CCC(C)N1CC2CC(C1)c1ccc(NC(=O)c3ccc(C#N)cc3)c(=O)n1C2 | {
"plogp": {
"source": -9.9,
"target": -7.65,
"change": 2.25
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0.16,
"target": 0.11,
"change": -0.05
},
"bbbp": {
"source": 0.37,
"target": 0.88,
"change": 0.51
},
"mutagenic... | 4 | train | seen | CCC(C)N1CC2CC(C1)c1ccc(NC(=O)c3ccc(C#N)cc3)c(=O)n1C2 | bbbp+plogp+qed |
mumoinstruct:train:3ee1b2a5ab4835ab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1cnc2ccccc2c1 </SMILES> | {"source_smiles": "O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O", "properties": {"plogp": {"source": -0.84, "target": 0.26, "change": 1.1}, "qed": {"source": 0.51, "target": 0.63, "change": 0.12}, "drd2": {"source": 0.18, "target": 0.58, "change": 0.4}, "bbbp": {"source": 0.67, "target": 0.92, "change":... | bbbp+plogp+qed | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1cnc2ccccc2c1 | {
"plogp": {
"source": -0.84,
"target": 0.26,
"change": 1.1
},
"qed": {
"source": 0.51,
"target": 0.63,
"change": 0.12
},
"drd2": {
"source": 0.18,
"target": 0.58,
"change": 0.4
},
"bbbp": {
"source": 0.67,
"target": 0.92,
"change": 0.25
},
"mutagenicity... | 1 | train | seen | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1cnc2ccccc2c1 | bbbp+plogp+qed |
mumoinstruct:train:b5ab396ca24e0ac0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CC(Cc1ccc(N2CCN(CCO)CC2)cc1F)NC(=O)C1NC2CCC1C2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CN1Cc2ccc(-c3ccc(CC(C#N)NC(=O)C4NC5CCC4C5)c(F)c3)cc2C1 </SMILES> | {"source_smiles": "N#CC(Cc1ccc(N2CCN(CCO)CC2)cc1F)NC(=O)C1NC2CCC1C2", "properties": {"plogp": {"source": -3.01, "target": -1.37, "change": 1.64}, "qed": {"source": 0.61, "target": 0.78, "change": 0.17}, "drd2": {"source": 0.46, "target": 0.25, "change": -0.21}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}, ... | bbbp+plogp+qed | N#CC(Cc1ccc(N2CCN(CCO)CC2)cc1F)NC(=O)C1NC2CCC1C2 | CN1Cc2ccc(-c3ccc(CC(C#N)NC(=O)C4NC5CCC4C5)c(F)c3)cc2C1 | {
"plogp": {
"source": -3.01,
"target": -1.37,
"change": 1.64
},
"qed": {
"source": 0.61,
"target": 0.78,
"change": 0.17
},
"drd2": {
"source": 0.46,
"target": 0.25,
"change": -0.21
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutageni... | 2 | train | seen | CN1Cc2ccc(-c3ccc(CC(C#N)NC(=O)C4NC5CCC4C5)c(F)c3)cc2C1 | bbbp+plogp+qed |
mumoinstruct:train:31628e7b837d0945 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)Cc1cccc(NC(=O)NC2(CO)CCCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> O=C(Nc1cccc(Br)c1)NC1(CO)CCCC1 </SMILES> | {"source_smiles": "C[NH+](C)Cc1cccc(NC(=O)NC2(CO)CCCC2)c1", "properties": {"plogp": {"source": -1.2, "target": 1.45, "change": 2.65}, "qed": {"source": 0.65, "target": 0.8, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.97, "change": 0.46}, "mutagenicity": {... | bbbp+plogp+qed | C[NH+](C)Cc1cccc(NC(=O)NC2(CO)CCCC2)c1 | O=C(Nc1cccc(Br)c1)NC1(CO)CCCC1 | {
"plogp": {
"source": -1.2,
"target": 1.45,
"change": 2.65
},
"qed": {
"source": 0.65,
"target": 0.8,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.97,
"change": 0.46
},
"mutagenicity": {
... | 1 | train | seen | O=C(Nc1cccc(Br)c1)NC1(CO)CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:ce6bdf4d0e7994b4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1OCc1cc(C(=O)N2CCOCC2CO)n[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> COc1ccccc1OCc1cc(C(=O)N2C(C)CCC2C)n[nH]1 </SMILES> | {"source_smiles": "COc1ccccc1OCc1cc(C(=O)N2CCOCC2CO)n[nH]1", "properties": {"plogp": {"source": -0.82, "target": 0.52, "change": 1.34}, "qed": {"source": 0.8, "target": 0.92, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.92, "change": 0.25}, "mutagenicity":... | bbbp+plogp+qed | COc1ccccc1OCc1cc(C(=O)N2CCOCC2CO)n[nH]1 | COc1ccccc1OCc1cc(C(=O)N2C(C)CCC2C)n[nH]1 | {
"plogp": {
"source": -0.82,
"target": 0.52,
"change": 1.34
},
"qed": {
"source": 0.8,
"target": 0.92,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.92,
"change": 0.25
},
"mutagenicity": {
... | 2 | train | seen | COc1ccccc1OCc1cc(C(=O)N2C(C)CCC2C)n[nH]1 | bbbp+plogp+qed |
mumoinstruct:train:a28c164aa938a607 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and... | <SMILES> O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5", "properties": {"plogp": {"source": -20.34, "target": -19.21, "change": 1.13}, "qed": {"source": 0.16, "target": 0.41, "change": 0.25}, "drd2": {"source": 0.43, "target": 0.82, "change": 0.39}, "bbbp": {"source": 0.58, "target": 0... | bbbp+plogp+qed | N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -20.34,
"target": -19.21,
"change": 1.13
},
"qed": {
"source": 0.16,
"target": 0.41,
"change": 0.25
},
"drd2": {
"source": 0.43,
"target": 0.82,
"change": 0.39
},
"bbbp": {
"source": 0.58,
"target": 0.9,
"change": 0.32
},
"mutageni... | 0 | train | seen | O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+plogp+qed |
mumoinstruct:train:bff5d160ecd66831 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1c2ccc(S(=O)(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2CC1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CC(=O)N1c2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2CC1C </SMILES> | {"source_smiles": "CC(=O)N1c2ccc(S(=O)(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2CC1C", "properties": {"plogp": {"source": -0.37, "target": 1.21, "change": 1.58}, "qed": {"source": 0.7, "target": 0.85, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.92, "change": 0.26}... | bbbp+plogp+qed | CC(=O)N1c2ccc(S(=O)(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2CC1C | CC(=O)N1c2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2CC1C | {
"plogp": {
"source": -0.37,
"target": 1.21,
"change": 1.58
},
"qed": {
"source": 0.7,
"target": 0.85,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.92,
"change": 0.26
},
"mutagenicity":... | 1 | train | seen | CC(=O)N1c2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2CC1C | bbbp+plogp+qed |
mumoinstruct:train:413f772003456b85 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc2ccccc2c1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -18.78, "change": 2.82}, "qed": {"source": 0.34, "target": 0.51, "change": 0.17}, "drd2": {"source": 0.06, "target": 0.5, "change": 0.44}, "bbbp": {"source": 0.52, "target": 0.79, "chan... | bbbp+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc2ccccc2c1 | {
"plogp": {
"source": -21.6,
"target": -18.78,
"change": 2.82
},
"qed": {
"source": 0.34,
"target": 0.51,
"change": 0.17
},
"drd2": {
"source": 0.06,
"target": 0.5,
"change": 0.44
},
"bbbp": {
"source": 0.52,
"target": 0.79,
"change": 0.27
},
"mutagenic... | 5 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc2ccccc2c1 | bbbp+plogp+qed |
mumoinstruct:train:9fc0892ee8ae83f4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCc1ccc(S(=O)(=O)NC2CCC([NH+](C)C)C2)s1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC(=O)NCc1ccc(S(=O)(=O)NC2CCCC2)s1 </SMILES> | {"source_smiles": "CC(=O)NCc1ccc(S(=O)(=O)NC2CCC([NH+](C)C)C2)s1", "properties": {"plogp": {"source": -3.03, "target": 0.56, "change": 3.59}, "qed": {"source": 0.66, "target": 0.87, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.91, "change": 0.43}, "mutagen... | bbbp+plogp+qed | CC(=O)NCc1ccc(S(=O)(=O)NC2CCC([NH+](C)C)C2)s1 | CC(=O)NCc1ccc(S(=O)(=O)NC2CCCC2)s1 | {
"plogp": {
"source": -3.03,
"target": 0.56,
"change": 3.59
},
"qed": {
"source": 0.66,
"target": 0.87,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.91,
"change": 0.43
},
"mutagenicity": {
... | 0 | train | seen | CC(=O)NCc1ccc(S(=O)(=O)NC2CCCC2)s1 | bbbp+plogp+qed |
mumoinstruct:train:a6162ae913f7f826 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1cnccc1Oc1ccncc1S(N)(=O)=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> N#Cc1ccc(Oc2ccncc2S(N)(=O)=O)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1cnccc1Oc1ccncc1S(N)(=O)=O", "properties": {"plogp": {"source": -1.33, "target": 0.43, "change": 1.76}, "qed": {"source": 0.77, "target": 0.91, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.34, "target": 0.6, "change": 0.26}, "mutagenicity"... | bbbp+plogp+qed | NS(=O)(=O)c1cnccc1Oc1ccncc1S(N)(=O)=O | N#Cc1ccc(Oc2ccncc2S(N)(=O)=O)cc1 | {
"plogp": {
"source": -1.33,
"target": 0.43,
"change": 1.76
},
"qed": {
"source": 0.77,
"target": 0.91,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.34,
"target": 0.6,
"change": 0.26
},
"mutagenicity"... | 4 | train | seen | N#Cc1ccc(Oc2ccncc2S(N)(=O)=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:1d1fe7ec51d1fe11 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5cc(F)ccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.61, "target": -25.97, "change": 2.64}, "qed": {"source": 0.29, "target": 0.58, "change": 0.29}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"sourc... | bbbp+plogp+qed | CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5cc(F)ccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.61,
"target": -25.97,
"change": 2.64
},
"qed": {
"source": 0.29,
"target": 0.58,
"change": 0.29
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.53,
"target": 0.97,
"change": 0.44
},
"mutagen... | 1 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5cc(F)ccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+plogp+qed |
mumoinstruct:train:049f803ab7999285 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(=O)NCC1CN(c2ccc(-n3ccc(C#N)c3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -2.04, "target": -0.34, "change": 1.7}, "qed": {"source": 0.77, "target": 0.92, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.81, "change": 0.28}, "mutag... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3ccc(C#N)c3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -2.04,
"target": -0.34,
"change": 1.7
},
"qed": {
"source": 0.77,
"target": 0.92,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.81,
"change": 0.28
},
"mutagenicity": {
... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(-n3ccc(C#N)c3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:f5c21bb6bb0a6d4c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (p... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -25.95, "change": 3.08}, "qed": {"source": 0.25, "target": 0.58, "change": 0.33}, "drd2": {"source": 0.03, "target": 1.0, "change": 0.97}, "bbbp": {"source": ... | bbbp+plogp+qed | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.03,
"target": -25.95,
"change": 3.08
},
"qed": {
"source": 0.25,
"target": 0.58,
"change": 0.33
},
"drd2": {
"source": 0.03,
"target": 1,
"change": 0.97
},
"bbbp": {
"source": 0.62,
"target": 0.97,
"change": 0.35
},
"mutagenici... | 1 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+plogp+qed |
mumoinstruct:train:6e216ddb26d7d6cc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCc1cc(C(=O)c2cc3c(c(Cl)c2Cl)OC(C(=O)O)C3)ccc1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> O=C(c1ccccc1)c1cc2c(c(Cl)c1Cl)OC(C(=O)O)C2 </SMILES> | {"source_smiles": "NCc1cc(C(=O)c2cc3c(c(Cl)c2Cl)OC(C(=O)O)C3)ccc1O", "properties": {"plogp": {"source": 0.18, "target": 1.21, "change": 1.03}, "qed": {"source": 0.7, "target": 0.87, "change": 0.17}, "drd2": {"source": 0.05, "target": 0.01, "change": -0.04}, "bbbp": {"source": 0.24, "target": 0.45, "change": 0.21}, "mut... | bbbp+plogp+qed | NCc1cc(C(=O)c2cc3c(c(Cl)c2Cl)OC(C(=O)O)C3)ccc1O | O=C(c1ccccc1)c1cc2c(c(Cl)c1Cl)OC(C(=O)O)C2 | {
"plogp": {
"source": 0.18,
"target": 1.21,
"change": 1.03
},
"qed": {
"source": 0.7,
"target": 0.87,
"change": 0.17
},
"drd2": {
"source": 0.05,
"target": 0.01,
"change": -0.04
},
"bbbp": {
"source": 0.24,
"target": 0.45,
"change": 0.21
},
"mutagenicit... | 2 | train | seen | O=C(c1ccccc1)c1cc2c(c(Cl)c1Cl)OC(C(=O)O)C2 | bbbp+plogp+qed |
mumoinstruct:train:c8a0029552872582 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH2+]C1CCC(NC(=O)NC2CCOC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> O=C(NC1CCC(Br)CC1)NC1CCOC1 </SMILES> | {"source_smiles": "C[NH2+]C1CCC(NC(=O)NC2CCOC2)CC1", "properties": {"plogp": {"source": -2.83, "target": -0.31, "change": 2.52}, "qed": {"source": 0.63, "target": 0.76, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.99, "change": 0.33}, "mutagenicity": {"s... | bbbp+plogp+qed | C[NH2+]C1CCC(NC(=O)NC2CCOC2)CC1 | O=C(NC1CCC(Br)CC1)NC1CCOC1 | {
"plogp": {
"source": -2.83,
"target": -0.31,
"change": 2.52
},
"qed": {
"source": 0.63,
"target": 0.76,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.99,
"change": 0.33
},
"mutagenicity... | 0 | val | seen | O=C(NC1CCC(Br)CC1)NC1CCOC1 | bbbp+plogp+qed |
mumoinstruct:train:8b0457bbbed8256d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(S(=O)(=O)N2CCN(CC(O)CN3CCOCC3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCN1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(S(=O)(=O)N2CCN(CC(O)CN3CCOCC3)CC2)cc1", "properties": {"plogp": {"source": -0.41, "target": 1.5, "change": 1.91}, "qed": {"source": 0.73, "target": 0.86, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.95, "change": 0.39}, "... | bbbp+plogp+qed | CC(C)(C)c1ccc(S(=O)(=O)N2CCN(CC(O)CN3CCOCC3)CC2)cc1 | CCN1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1 | {
"plogp": {
"source": -0.41,
"target": 1.5,
"change": 1.91
},
"qed": {
"source": 0.73,
"target": 0.86,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.95,
"change": 0.39
},
"mutagenicity":... | 2 | val | seen | CCN1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:6b53d2add19f088b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1Oc2ccc(NC(=O)NCCC[NH+]3CCCCC3)cc2NC1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCCNC(=O)Nc1ccc2c(c1)NC(=O)C(C)O2 </SMILES> | {"source_smiles": "CC1Oc2ccc(NC(=O)NCCC[NH+]3CCCCC3)cc2NC1=O", "properties": {"plogp": {"source": -1.93, "target": 0.35, "change": 2.28}, "qed": {"source": 0.6, "target": 0.78, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.75, "target": 0.97, "change": 0.22}, "mutagenicity... | bbbp+plogp+qed | CC1Oc2ccc(NC(=O)NCCC[NH+]3CCCCC3)cc2NC1=O | CCCNC(=O)Nc1ccc2c(c1)NC(=O)C(C)O2 | {
"plogp": {
"source": -1.93,
"target": 0.35,
"change": 2.28
},
"qed": {
"source": 0.6,
"target": 0.78,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.75,
"target": 0.97,
"change": 0.22
},
"mutagenicity": {
... | 4 | val | seen | CCCNC(=O)Nc1ccc2c(c1)NC(=O)C(C)O2 | bbbp+plogp+qed |
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