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:addb4d9f7dcfbc12 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) a... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1 </SMILES> | {"source_smiles": "COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -22.01, "target": -20.1, "change": 1.91}, "qed": {"source": 0.25, "target": 0.66, "change": 0.41}, "drd2": {"source": 0.02, "target": 0.83, "change": 0.81}, "bbbp": {"source": 0.5, "target": 0... | bbbp+plogp+qed | COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1 | {
"plogp": {
"source": -22.01,
"target": -20.1,
"change": 1.91
},
"qed": {
"source": 0.25,
"target": 0.66,
"change": 0.41
},
"drd2": {
"source": 0.02,
"target": 0.83,
"change": 0.81
},
"bbbp": {
"source": 0.5,
"target": 0.79,
"change": 0.29
},
"mutagenic... | 0 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1 | bbbp+plogp+qed |
mumoinstruct:train:d294246fa9012e30 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCC(C(=O)[O-])C3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CCNC(=O)C1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1 </SMILES> | {"source_smiles": "COc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCC(C(=O)[O-])C3)C2)cc1", "properties": {"plogp": {"source": -1.59, "target": 0.23, "change": 1.82}, "qed": {"source": 0.68, "target": 0.88, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.85, "change": 0.28},... | bbbp+plogp+qed | COc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCC(C(=O)[O-])C3)C2)cc1 | CCNC(=O)C1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1 | {
"plogp": {
"source": -1.59,
"target": 0.23,
"change": 1.82
},
"qed": {
"source": 0.68,
"target": 0.88,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.85,
"change": 0.28
},
"mutagenicity": {
... | 4 | train | seen | CCNC(=O)C1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:d6f706d45247f56a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C2O)C=CC3C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C2O)C=CC3C1C5", "properties": {"plogp": {"source": -29.52, "target": -27.85, "change": 1.67}, "qed": {"source": 0.48, "target": 0.7, "change": 0.22}, "drd2": {"source": 0.03, "target": 0.62, "change": 0.59}, "bbbp": {"source": 0.59, "target": 0.96, "change": ... | bbbp+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C2O)C=CC3C1C5 | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -29.52,
"target": -27.85,
"change": 1.67
},
"qed": {
"source": 0.48,
"target": 0.7,
"change": 0.22
},
"drd2": {
"source": 0.03,
"target": 0.62,
"change": 0.59
},
"bbbp": {
"source": 0.59,
"target": 0.96,
"change": 0.37
},
"mutageni... | 4 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | bbbp+plogp+qed |
mumoinstruct:train:770b6a6eca696f5a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1(CNC(=O)c2ccc[nH]c2=O)CCCCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> C[NH+](C)C1(CNC(=O)c2ccccc2Br)CCCCCC1 </SMILES> | {"source_smiles": "C[NH+](C)C1(CNC(=O)c2ccc[nH]c2=O)CCCCCC1", "properties": {"plogp": {"source": -5.24, "target": -3.48, "change": 1.76}, "qed": {"source": 0.7, "target": 0.8, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.81, "change": 0.32}, "mutagenicity":... | bbbp+plogp+qed | C[NH+](C)C1(CNC(=O)c2ccc[nH]c2=O)CCCCCC1 | C[NH+](C)C1(CNC(=O)c2ccccc2Br)CCCCCC1 | {
"plogp": {
"source": -5.24,
"target": -3.48,
"change": 1.76
},
"qed": {
"source": 0.7,
"target": 0.8,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.81,
"change": 0.32
},
"mutagenicity": {
... | 4 | train | seen | C[NH+](C)C1(CNC(=O)c2ccccc2Br)CCCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:e48712353346f629 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1OC(=O)N2c3ccc(S(N)(=O)=O)cc3CC12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CC(=O)NCC1OC(=O)N2c3ccc(-c4ccncc4)cc3CC12 </SMILES> | {"source_smiles": "CC(=O)NCC1OC(=O)N2c3ccc(S(N)(=O)=O)cc3CC12", "properties": {"plogp": {"source": -2.06, "target": -0.26, "change": 1.8}, "qed": {"source": 0.79, "target": 0.94, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.88, "change": 0.24}, "mutagenici... | bbbp+plogp+qed | CC(=O)NCC1OC(=O)N2c3ccc(S(N)(=O)=O)cc3CC12 | CC(=O)NCC1OC(=O)N2c3ccc(-c4ccncc4)cc3CC12 | {
"plogp": {
"source": -2.06,
"target": -0.26,
"change": 1.8
},
"qed": {
"source": 0.79,
"target": 0.94,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.88,
"change": 0.24
},
"mutagenicity": {
... | 5 | train | seen | CC(=O)NCC1OC(=O)N2c3ccc(-c4ccncc4)cc3CC12 | bbbp+plogp+qed |
mumoinstruct:train:1df420297a7daa13 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(CC(C)CNC(=O)Nc2c[nH]nc2-c2ccccn2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC1CCCN(CC(C)CNC(=O)Nc2c[nH]nc2-c2ccccn2)C1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(CC(C)CNC(=O)Nc2c[nH]nc2-c2ccccn2)CC1", "properties": {"plogp": {"source": -2.63, "target": 0.01, "change": 2.64}, "qed": {"source": 0.57, "target": 0.74, "change": 0.17}, "drd2": {"source": 0.03, "target": 0.08, "change": 0.05}, "bbbp": {"source": 0.33, "target": 0.94, "change": 0.61}, "m... | bbbp+plogp+qed | CC[NH+]1CCN(CC(C)CNC(=O)Nc2c[nH]nc2-c2ccccn2)CC1 | CC1CCCN(CC(C)CNC(=O)Nc2c[nH]nc2-c2ccccn2)C1 | {
"plogp": {
"source": -2.63,
"target": 0.01,
"change": 2.64
},
"qed": {
"source": 0.57,
"target": 0.74,
"change": 0.17
},
"drd2": {
"source": 0.03,
"target": 0.08,
"change": 0.05
},
"bbbp": {
"source": 0.33,
"target": 0.94,
"change": 0.61
},
"mutagenici... | 0 | train | seen | CC1CCCN(CC(C)CNC(=O)Nc2c[nH]nc2-c2ccccn2)C1 | bbbp+plogp+qed |
mumoinstruct:train:5e9c40bf93bee358 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(CC2NCCc3cc(O)c(O)cc32)cc(OC)c1OC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> COc1cc(CC2NCCc3cc(Cl)c(Cl)cc32)cc(OC)c1OC </SMILES> | {"source_smiles": "COc1cc(CC2NCCc3cc(O)c(O)cc32)cc(OC)c1OC", "properties": {"plogp": {"source": 0.43, "target": 1.84, "change": 1.41}, "qed": {"source": 0.72, "target": 0.83, "change": 0.11}, "drd2": {"source": 0.73, "target": 0.65, "change": -0.08}, "bbbp": {"source": 0.53, "target": 0.88, "change": 0.35}, "mutagenici... | bbbp+plogp+qed | COc1cc(CC2NCCc3cc(O)c(O)cc32)cc(OC)c1OC | COc1cc(CC2NCCc3cc(Cl)c(Cl)cc32)cc(OC)c1OC | {
"plogp": {
"source": 0.43,
"target": 1.84,
"change": 1.41
},
"qed": {
"source": 0.72,
"target": 0.83,
"change": 0.11
},
"drd2": {
"source": 0.73,
"target": 0.65,
"change": -0.08
},
"bbbp": {
"source": 0.53,
"target": 0.88,
"change": 0.35
},
"mutagenici... | 4 | train | seen | COc1cc(CC2NCCc3cc(Cl)c(Cl)cc32)cc(OC)c1OC | bbbp+plogp+qed |
mumoinstruct:train:89f9f1107887a742 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1noc(C)c1C(C)NC(=O)CCCC[NH3+] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> Cc1noc(C)c1C(C)NC(=O)CC(C)C(C)C </SMILES> | {"source_smiles": "Cc1noc(C)c1C(C)NC(=O)CCCC[NH3+]", "properties": {"plogp": {"source": -1.57, "target": 0.37, "change": 1.94}, "qed": {"source": 0.72, "target": 0.88, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.62, "target": 0.96, "change": 0.34}, "mutagenicity": {"sour... | bbbp+plogp+qed | Cc1noc(C)c1C(C)NC(=O)CCCC[NH3+] | Cc1noc(C)c1C(C)NC(=O)CC(C)C(C)C | {
"plogp": {
"source": -1.57,
"target": 0.37,
"change": 1.94
},
"qed": {
"source": 0.72,
"target": 0.88,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 0.96,
"change": 0.34
},
"mutagenicity": {
... | 0 | train | seen | Cc1noc(C)c1C(C)NC(=O)CC(C)C(C)C | bbbp+plogp+qed |
mumoinstruct:train:2f23fbf69a4cf2dc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1ccccn1)c1cc(-n2cnnc2)ccc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> O=C(NCc1ccccn1)c1cc(Br)ccc1Cl </SMILES> | {"source_smiles": "O=C(NCc1ccccn1)c1cc(-n2cnnc2)ccc1Cl", "properties": {"plogp": {"source": 0.97, "target": 2.38, "change": 1.41}, "qed": {"source": 0.8, "target": 0.94, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.94, "change": 0.34}, "mutagenicity": {"sou... | bbbp+plogp+qed | O=C(NCc1ccccn1)c1cc(-n2cnnc2)ccc1Cl | O=C(NCc1ccccn1)c1cc(Br)ccc1Cl | {
"plogp": {
"source": 0.97,
"target": 2.38,
"change": 1.41
},
"qed": {
"source": 0.8,
"target": 0.94,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.94,
"change": 0.34
},
"mutagenicity": {
"... | 5 | train | seen | O=C(NCc1ccccn1)c1cc(Br)ccc1Cl | bbbp+plogp+qed |
mumoinstruct:train:7942a8e181bdecc9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(NCC(=O)NN=Cc2ccc(O)c(O)c2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> COc1c(Br)cc(C=NNC(=O)CNc2cccc(C)c2)cc1Br </SMILES> | {"source_smiles": "Cc1cccc(NCC(=O)NN=Cc2ccc(O)c(O)c2)c1", "properties": {"plogp": {"source": 0.96, "target": 2.27, "change": 1.31}, "qed": {"source": 0.39, "target": 0.51, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.52, "target": 0.85, "change": 0.33}, "mutagenicity":... | bbbp+plogp+qed | Cc1cccc(NCC(=O)NN=Cc2ccc(O)c(O)c2)c1 | COc1c(Br)cc(C=NNC(=O)CNc2cccc(C)c2)cc1Br | {
"plogp": {
"source": 0.96,
"target": 2.27,
"change": 1.31
},
"qed": {
"source": 0.39,
"target": 0.51,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.52,
"target": 0.85,
"change": 0.33
},
"mutagenicity"... | 4 | train | seen | COc1c(Br)cc(C=NNC(=O)CNc2cccc(C)c2)cc1Br | bbbp+plogp+qed |
mumoinstruct:train:fd4ddb357d1b0da3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)c1ccc(CNC(=O)C2CCCN2CCCc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> O=C(NCc1cccc(Cl)c1)C1CCCN1CCCc1ccccc1 </SMILES> | {"source_smiles": "N=C(N)c1ccc(CNC(=O)C2CCCN2CCCc2ccccc2)cc1", "properties": {"plogp": {"source": 1.02, "target": 2.16, "change": 1.14}, "qed": {"source": 0.5, "target": 0.81, "change": 0.31}, "drd2": {"source": 0.27, "target": 0.69, "change": 0.42}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}, "mutagenici... | bbbp+plogp+qed | N=C(N)c1ccc(CNC(=O)C2CCCN2CCCc2ccccc2)cc1 | O=C(NCc1cccc(Cl)c1)C1CCCN1CCCc1ccccc1 | {
"plogp": {
"source": 1.02,
"target": 2.16,
"change": 1.14
},
"qed": {
"source": 0.5,
"target": 0.81,
"change": 0.31
},
"drd2": {
"source": 0.27,
"target": 0.69,
"change": 0.42
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenicity... | 5 | train | seen | O=C(NCc1cccc(Cl)c1)C1CCCN1CCCc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:6b066598cf36c03b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CNC(=O)NC1CCN(c2cccc(Cl)c2)C1=O)[NH+](C)C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CN1CCC(NC(=O)NC2CCN(c3cccc(Cl)c3)C2=O)C1=O </SMILES> | {"source_smiles": "CC(CNC(=O)NC1CCN(c2cccc(Cl)c2)C1=O)[NH+](C)C1CC1", "properties": {"plogp": {"source": -2.29, "target": -1.0, "change": 1.29}, "qed": {"source": 0.7, "target": 0.85, "change": 0.15}, "drd2": {"source": 0.03, "target": 0.01, "change": -0.02}, "bbbp": {"source": 0.66, "target": 0.89, "change": 0.23}, "m... | bbbp+plogp+qed | CC(CNC(=O)NC1CCN(c2cccc(Cl)c2)C1=O)[NH+](C)C1CC1 | CN1CCC(NC(=O)NC2CCN(c3cccc(Cl)c3)C2=O)C1=O | {
"plogp": {
"source": -2.29,
"target": -1,
"change": 1.29
},
"qed": {
"source": 0.7,
"target": 0.85,
"change": 0.15
},
"drd2": {
"source": 0.03,
"target": 0.01,
"change": -0.02
},
"bbbp": {
"source": 0.66,
"target": 0.89,
"change": 0.23
},
"mutagenicity... | 1 | train | seen | CN1CCC(NC(=O)NC2CCN(c3cccc(Cl)c3)C2=O)C1=O | bbbp+plogp+qed |
mumoinstruct:train:b537a4e0fbd5a295 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> c1ccc(N2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 </SMILES> | {"source_smiles": "OCC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1", "properties": {"plogp": {"source": 0.59, "target": 1.68, "change": 1.09}, "qed": {"source": 0.45, "target": 0.55, "change": 0.1}, "drd2": {"source": 0.4, "target": 0.96, "change": 0.56}, "bbbp": {"source": 0.59, "target": 0.92, "change": 0.33}, "... | bbbp+plogp+qed | OCC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 | c1ccc(N2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 | {
"plogp": {
"source": 0.59,
"target": 1.68,
"change": 1.09
},
"qed": {
"source": 0.45,
"target": 0.55,
"change": 0.1
},
"drd2": {
"source": 0.4,
"target": 0.96,
"change": 0.56
},
"bbbp": {
"source": 0.59,
"target": 0.92,
"change": 0.33
},
"mutagenicity"... | 5 | train | seen | c1ccc(N2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:da3c3f6fdbfbaace | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C(=O)Nc1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC(C)Sc1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1 </SMILES> | {"source_smiles": "CCOC(=O)C(=O)Nc1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1", "properties": {"plogp": {"source": 0.77, "target": 2.2, "change": 1.43}, "qed": {"source": 0.51, "target": 0.74, "change": 0.23}, "drd2": {"source": 0.01, "target": 0.32, "change": 0.31}, "bbbp": {"source": 0.66, "target": 0.88, "change": 0.22}, "m... | bbbp+plogp+qed | CCOC(=O)C(=O)Nc1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1 | CC(C)Sc1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1 | {
"plogp": {
"source": 0.77,
"target": 2.2,
"change": 1.43
},
"qed": {
"source": 0.51,
"target": 0.74,
"change": 0.23
},
"drd2": {
"source": 0.01,
"target": 0.32,
"change": 0.31
},
"bbbp": {
"source": 0.66,
"target": 0.88,
"change": 0.22
},
"mutagenicity... | 2 | train | seen | CC(C)Sc1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:68f51e4d41951f76 | 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(N3CC(NC)C(NC)C3)c(F)c21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(C)(N)C3)c(F)c21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(NC)C(NC)C3)c(F)c21", "properties": {"plogp": {"source": -1.59, "target": -0.21, "change": 1.38}, "qed": {"source": 0.72, "target": 0.89, "change": 0.17}, "drd2": {"source": 0.05, "target": 0.01, "change": -0.04}, "bbbp": {"source": 0.21, "target": 0.43, "change": 0.22... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(NC)C(NC)C3)c(F)c21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(C)(N)C3)c(F)c21 | {
"plogp": {
"source": -1.59,
"target": -0.21,
"change": 1.38
},
"qed": {
"source": 0.72,
"target": 0.89,
"change": 0.17
},
"drd2": {
"source": 0.05,
"target": 0.01,
"change": -0.04
},
"bbbp": {
"source": 0.21,
"target": 0.43,
"change": 0.22
},
"mutageni... | 4 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(C)(N)C3)c(F)c21 | bbbp+plogp+qed |
mumoinstruct:train:5ae9c40ff407731a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)CNC(=O)c1ccc2c(c1)OCO2)c1ccc(S(N)(=O)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> COc1ccc(C(C)NC(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1F </SMILES> | {"source_smiles": "CC(NC(=O)CNC(=O)c1ccc2c(c1)OCO2)c1ccc(S(N)(=O)=O)cc1", "properties": {"plogp": {"source": -0.44, "target": 0.65, "change": 1.09}, "qed": {"source": 0.65, "target": 0.81, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.89, "change": 0.29}, "m... | bbbp+plogp+qed | CC(NC(=O)CNC(=O)c1ccc2c(c1)OCO2)c1ccc(S(N)(=O)=O)cc1 | COc1ccc(C(C)NC(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1F | {
"plogp": {
"source": -0.44,
"target": 0.65,
"change": 1.09
},
"qed": {
"source": 0.65,
"target": 0.81,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.89,
"change": 0.29
},
"mutagenicity": {
... | 0 | train | seen | COc1ccc(C(C)NC(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1F | bbbp+plogp+qed |
mumoinstruct:train:c477848aae763867 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1CC(=O)Nc2cc(S(=O)(=O)Nc3ccc(F)cc3Cl)ccc2N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C1Cc2cc(S(=O)(=O)Nc3ccc(F)cc3Cl)ccc2N1 </SMILES> | {"source_smiles": "O=C1CC(=O)Nc2cc(S(=O)(=O)Nc3ccc(F)cc3Cl)ccc2N1", "properties": {"plogp": {"source": -2.42, "target": 1.45, "change": 3.87}, "qed": {"source": 0.71, "target": 0.9, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.4, "target": 0.65, "change": 0.25}, "mutageni... | bbbp+plogp+qed | O=C1CC(=O)Nc2cc(S(=O)(=O)Nc3ccc(F)cc3Cl)ccc2N1 | O=C1Cc2cc(S(=O)(=O)Nc3ccc(F)cc3Cl)ccc2N1 | {
"plogp": {
"source": -2.42,
"target": 1.45,
"change": 3.87
},
"qed": {
"source": 0.71,
"target": 0.9,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.4,
"target": 0.65,
"change": 0.25
},
"mutagenicity": {
... | 1 | train | seen | O=C1Cc2cc(S(=O)(=O)Nc3ccc(F)cc3Cl)ccc2N1 | bbbp+plogp+qed |
mumoinstruct:train:01e01ce3a0e9f34d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(F)cc1C(O)C1C[NH+]2CCN1CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> Cc1ccc(F)cc1C(Oc1ccccc1)C1C[NH+]2CCN1CC2 </SMILES> | {"source_smiles": "Cc1ccc(F)cc1C(O)C1C[NH+]2CCN1CC2", "properties": {"plogp": {"source": -4.42, "target": -2.4, "change": 2.02}, "qed": {"source": 0.76, "target": 0.92, "change": 0.16}, "drd2": {"source": 0.06, "target": 0.25, "change": 0.19}, "bbbp": {"source": 0.45, "target": 0.8, "change": 0.35}, "mutagenicity": {"s... | bbbp+plogp+qed | Cc1ccc(F)cc1C(O)C1C[NH+]2CCN1CC2 | Cc1ccc(F)cc1C(Oc1ccccc1)C1C[NH+]2CCN1CC2 | {
"plogp": {
"source": -4.42,
"target": -2.4,
"change": 2.02
},
"qed": {
"source": 0.76,
"target": 0.92,
"change": 0.16
},
"drd2": {
"source": 0.06,
"target": 0.25,
"change": 0.19
},
"bbbp": {
"source": 0.45,
"target": 0.8,
"change": 0.35
},
"mutagenicit... | 2 | train | seen | Cc1ccc(F)cc1C(Oc1ccccc1)C1C[NH+]2CCN1CC2 | bbbp+plogp+qed |
mumoinstruct:train:73baed71a5927fd8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCCC(O)(C2(C[NH3+])COc3ccccc3C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> [NH3+]CC1(C2(O)CCOC2)COc2ccccc2C1 </SMILES> | {"source_smiles": "C[NH+]1CCCC(O)(C2(C[NH3+])COc3ccccc3C2)CC1", "properties": {"plogp": {"source": -8.33, "target": -3.15, "change": 5.18}, "qed": {"source": 0.67, "target": 0.78, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.45, "target": 0.84, "change": 0.39}, "mutage... | bbbp+plogp+qed | C[NH+]1CCCC(O)(C2(C[NH3+])COc3ccccc3C2)CC1 | [NH3+]CC1(C2(O)CCOC2)COc2ccccc2C1 | {
"plogp": {
"source": -8.33,
"target": -3.15,
"change": 5.18
},
"qed": {
"source": 0.67,
"target": 0.78,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.45,
"target": 0.84,
"change": 0.39
},
"mutagenicit... | 2 | train | seen | [NH3+]CC1(C2(O)CCOC2)COc2ccccc2C1 | bbbp+plogp+qed |
mumoinstruct:train:bf70a69ebdda7bc4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(S(N)(=O)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1cccc(F)c1F </SMILES> | {"source_smiles": "CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(S(N)(=O)=O)cc1", "properties": {"plogp": {"source": -0.36, "target": 0.65, "change": 1.01}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.46, "target": 0.9, "change": 0.44}, "mu... | bbbp+plogp+qed | CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(S(N)(=O)=O)cc1 | CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1cccc(F)c1F | {
"plogp": {
"source": -0.36,
"target": 0.65,
"change": 1.01
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.46,
"target": 0.9,
"change": 0.44
},
"mutagenicity": {
... | 1 | train | seen | CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1cccc(F)c1F | bbbp+plogp+qed |
mumoinstruct:train:8f41cf20943e8c00 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1C2CCCC1CC(NC(=O)C(=O)Nc1cccc3cnccc13)C2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CC1CCCC(NC(=O)C(=O)Nc2cccc3cnccc23)C1 </SMILES> | {"source_smiles": "C[NH+]1C2CCCC1CC(NC(=O)C(=O)Nc1cccc3cnccc13)C2", "properties": {"plogp": {"source": -2.97, "target": 0.64, "change": 3.61}, "qed": {"source": 0.7, "target": 0.84, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.97, "change": 0.39}, "mutagen... | bbbp+plogp+qed | C[NH+]1C2CCCC1CC(NC(=O)C(=O)Nc1cccc3cnccc13)C2 | CC1CCCC(NC(=O)C(=O)Nc2cccc3cnccc23)C1 | {
"plogp": {
"source": -2.97,
"target": 0.64,
"change": 3.61
},
"qed": {
"source": 0.7,
"target": 0.84,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.97,
"change": 0.39
},
"mutagenicity": {
... | 2 | train | seen | CC1CCCC(NC(=O)C(=O)Nc2cccc3cnccc23)C1 | bbbp+plogp+qed |
mumoinstruct:train:5b5cde59c0d5b303 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1ccco1)C(=O)NCC(c1ccco1)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> O=C(NCC(c1ccco1)N1CCOCC1)c1cc(Cl)cc(Cl)c1 </SMILES> | {"source_smiles": "O=C(NCc1ccco1)C(=O)NCC(c1ccco1)N1CCOCC1", "properties": {"plogp": {"source": -0.82, "target": 1.26, "change": 2.08}, "qed": {"source": 0.75, "target": 0.88, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.66, "target": 0.95, "change": 0.29}, "mutagenicit... | bbbp+plogp+qed | O=C(NCc1ccco1)C(=O)NCC(c1ccco1)N1CCOCC1 | O=C(NCC(c1ccco1)N1CCOCC1)c1cc(Cl)cc(Cl)c1 | {
"plogp": {
"source": -0.82,
"target": 1.26,
"change": 2.08
},
"qed": {
"source": 0.75,
"target": 0.88,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.66,
"target": 0.95,
"change": 0.29
},
"mutagenicity"... | 4 | train | seen | O=C(NCC(c1ccco1)N1CCOCC1)c1cc(Cl)cc(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:dab25c0726184580 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]C1COCC1C(=O)N1CCN2C(=O)NCC2C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CC(C)C(=O)NC1COCC1C(=O)N1CCN2C(=O)NCC2C1 </SMILES> | {"source_smiles": "[NH3+]C1COCC1C(=O)N1CCN2C(=O)NCC2C1", "properties": {"plogp": {"source": -4.94, "target": -3.08, "change": 1.86}, "qed": {"source": 0.54, "target": 0.7, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.84, "change": 0.27}, "mutagenicity": {"... | bbbp+plogp+qed | [NH3+]C1COCC1C(=O)N1CCN2C(=O)NCC2C1 | CC(C)C(=O)NC1COCC1C(=O)N1CCN2C(=O)NCC2C1 | {
"plogp": {
"source": -4.94,
"target": -3.08,
"change": 1.86
},
"qed": {
"source": 0.54,
"target": 0.7,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.84,
"change": 0.27
},
"mutagenicity": {
... | 2 | train | seen | CC(C)C(=O)NC1COCC1C(=O)N1CCN2C(=O)NCC2C1 | bbbp+plogp+qed |
mumoinstruct:train:a29170a0721cd8db | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1ccccc1)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> Cc1ccc(C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1C </SMILES> | {"source_smiles": "O=C(NCc1ccccc1)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1", "properties": {"plogp": {"source": -0.16, "target": 1.04, "change": 1.2}, "qed": {"source": 0.71, "target": 0.87, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.91, "change": 0.22}, "mutageni... | bbbp+plogp+qed | O=C(NCc1ccccc1)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1 | Cc1ccc(C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1C | {
"plogp": {
"source": -0.16,
"target": 1.04,
"change": 1.2
},
"qed": {
"source": 0.71,
"target": 0.87,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.91,
"change": 0.22
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1C | bbbp+plogp+qed |
mumoinstruct:train:d6ba5fc08b1ba00d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> O=C(COc1ccc(Br)cc1)N1CCOCC1 </SMILES> | {"source_smiles": "O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCOCC1", "properties": {"plogp": {"source": -0.35, "target": 1.2, "change": 1.55}, "qed": {"source": 0.72, "target": 0.85, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.78, "target": 0.99, "change": 0.21}, "mutagenicit... | bbbp+plogp+qed | O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCOCC1 | O=C(COc1ccc(Br)cc1)N1CCOCC1 | {
"plogp": {
"source": -0.35,
"target": 1.2,
"change": 1.55
},
"qed": {
"source": 0.72,
"target": 0.85,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.78,
"target": 0.99,
"change": 0.21
},
"mutagenicity": {
... | 4 | train | seen | O=C(COc1ccc(Br)cc1)N1CCOCC1 | bbbp+plogp+qed |
mumoinstruct:train:cf05c12a20545cdf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC(NC2CC[NH+](C(C)C)CC2)CS1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CC1CC(NC2CC[NH+](C(C)c3cc(F)cc(F)c3)CC2)CS1 </SMILES> | {"source_smiles": "CC1CC(NC2CC[NH+](C(C)C)CC2)CS1", "properties": {"plogp": {"source": -3.62, "target": -2.06, "change": 1.56}, "qed": {"source": 0.77, "target": 0.88, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.1, "change": 0.09}, "bbbp": {"source": 0.6, "target": 0.85, "change": 0.25}, "mutagenicity": {"sou... | bbbp+plogp+qed | CC1CC(NC2CC[NH+](C(C)C)CC2)CS1 | CC1CC(NC2CC[NH+](C(C)c3cc(F)cc(F)c3)CC2)CS1 | {
"plogp": {
"source": -3.62,
"target": -2.06,
"change": 1.56
},
"qed": {
"source": 0.77,
"target": 0.88,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.1,
"change": 0.09
},
"bbbp": {
"source": 0.6,
"target": 0.85,
"change": 0.25
},
"mutagenicit... | 0 | train | seen | CC1CC(NC2CC[NH+](C(C)c3cc(F)cc(F)c3)CC2)CS1 | bbbp+plogp+qed |
mumoinstruct:train:859753f920568fd4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)c1cccc2c1OC(=Cc1cc(O)cc(O)c1)C2=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> NC(=O)c1cccc2c1OC(=Cc1ccc(Cl)cc1)C2=O </SMILES> | {"source_smiles": "NC(=O)c1cccc2c1OC(=Cc1cc(O)cc(O)c1)C2=O", "properties": {"plogp": {"source": 0.33, "target": 1.6, "change": 1.27}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.46, "target": 0.93, "change": 0.47}, "mutagenicity... | bbbp+plogp+qed | NC(=O)c1cccc2c1OC(=Cc1cc(O)cc(O)c1)C2=O | NC(=O)c1cccc2c1OC(=Cc1ccc(Cl)cc1)C2=O | {
"plogp": {
"source": 0.33,
"target": 1.6,
"change": 1.27
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.46,
"target": 0.93,
"change": 0.47
},
"mutagenicity":... | 2 | train | seen | NC(=O)c1cccc2c1OC(=Cc1ccc(Cl)cc1)C2=O | bbbp+plogp+qed |
mumoinstruct:train:755d15439838f805 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](C)CCn1c(SCC(=O)[O-])nc2cnccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> O=C([O-])CSc1nc2cnccc2n1CC(F)(F)F </SMILES> | {"source_smiles": "CC[NH+](C)CCn1c(SCC(=O)[O-])nc2cnccc21", "properties": {"plogp": {"source": -3.91, "target": -0.95, "change": 2.96}, "qed": {"source": 0.65, "target": 0.78, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.2, "target": 0.89, "change": 0.69}, "mutagenicity":... | bbbp+plogp+qed | CC[NH+](C)CCn1c(SCC(=O)[O-])nc2cnccc21 | O=C([O-])CSc1nc2cnccc2n1CC(F)(F)F | {
"plogp": {
"source": -3.91,
"target": -0.95,
"change": 2.96
},
"qed": {
"source": 0.65,
"target": 0.78,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.2,
"target": 0.89,
"change": 0.69
},
"mutagenicity": {
... | 5 | train | seen | O=C([O-])CSc1nc2cnccc2n1CC(F)(F)F | bbbp+plogp+qed |
mumoinstruct:train:23396a86bd17e21f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH2+]CCC(=O)N1CCC(C(=O)[O-])C1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CC(C)CCC(=O)N1CCC(C(=O)[O-])C1C </SMILES> | {"source_smiles": "C[NH2+]CCC(=O)N1CCC(C(=O)[O-])C1C", "properties": {"plogp": {"source": -5.6, "target": -2.11, "change": 3.49}, "qed": {"source": 0.56, "target": 0.7, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.33, "target": 0.96, "change": 0.63}, "mutagenicity": {"sou... | bbbp+plogp+qed | C[NH2+]CCC(=O)N1CCC(C(=O)[O-])C1C | CC(C)CCC(=O)N1CCC(C(=O)[O-])C1C | {
"plogp": {
"source": -5.6,
"target": -2.11,
"change": 3.49
},
"qed": {
"source": 0.56,
"target": 0.7,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.33,
"target": 0.96,
"change": 0.63
},
"mutagenicity": {
... | 4 | train | seen | CC(C)CCC(=O)N1CCC(C(=O)[O-])C1C | bbbp+plogp+qed |
mumoinstruct:train:56c6a09bfdb8ffab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCCC3C(=O)Nc3nccs3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> O=C(Nc1nccs1)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCCC3C(=O)Nc3nccs3)cc21", "properties": {"plogp": {"source": -0.29, "target": 0.88, "change": 1.17}, "qed": {"source": 0.78, "target": 0.9, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.81, "change": 0.28}, "mu... | bbbp+plogp+qed | CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCCC3C(=O)Nc3nccs3)cc21 | O=C(Nc1nccs1)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1 | {
"plogp": {
"source": -0.29,
"target": 0.88,
"change": 1.17
},
"qed": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.81,
"change": 0.28
},
"mutagenicity": {
... | 4 | train | seen | O=C(Nc1nccs1)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:e2e9fe97fceec489 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CNc2nc(Cl)nc(N(C)CCO)n2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> COc1ccc(CNc2nc(Cl)nc(Cl)n2)cc1 </SMILES> | {"source_smiles": "COc1ccc(CNc2nc(Cl)nc(N(C)CCO)n2)cc1", "properties": {"plogp": {"source": 0.48, "target": 1.68, "change": 1.2}, "qed": {"source": 0.8, "target": 0.94, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.91, "change": 0.33}, "mutagenicity": {"sou... | bbbp+plogp+qed | COc1ccc(CNc2nc(Cl)nc(N(C)CCO)n2)cc1 | COc1ccc(CNc2nc(Cl)nc(Cl)n2)cc1 | {
"plogp": {
"source": 0.48,
"target": 1.68,
"change": 1.2
},
"qed": {
"source": 0.8,
"target": 0.94,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.91,
"change": 0.33
},
"mutagenicity": {
"... | 4 | train | seen | COc1ccc(CNc2nc(Cl)nc(Cl)n2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:a6457398af50ee11 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)c1nc2c(c(=O)[nH]1)CCN(C(=O)c1ccc(=O)[nH]c1)C2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CCCc1ccc(C(=O)N2CCc3c(nc(N(C)C)[nH]c3=O)C2)cc1 </SMILES> | {"source_smiles": "CN(C)c1nc2c(c(=O)[nH]1)CCN(C(=O)c1ccc(=O)[nH]c1)C2", "properties": {"plogp": {"source": -1.57, "target": 0.41, "change": 1.98}, "qed": {"source": 0.79, "target": 0.92, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.03, "change": 0.02}, "bbbp": {"source": 0.71, "target": 0.93, "change": 0.22}, ... | bbbp+plogp+qed | CN(C)c1nc2c(c(=O)[nH]1)CCN(C(=O)c1ccc(=O)[nH]c1)C2 | CCCc1ccc(C(=O)N2CCc3c(nc(N(C)C)[nH]c3=O)C2)cc1 | {
"plogp": {
"source": -1.57,
"target": 0.41,
"change": 1.98
},
"qed": {
"source": 0.79,
"target": 0.92,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.03,
"change": 0.02
},
"bbbp": {
"source": 0.71,
"target": 0.93,
"change": 0.22
},
"mutagenici... | 2 | train | seen | CCCc1ccc(C(=O)N2CCc3c(nc(N(C)C)[nH]c3=O)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:2209748a5cc85780 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C(=O)NNC(=O)c2ccncc2)cc1S(=O)(=O)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1csc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)n1 </SMILES> | {"source_smiles": "Cc1ccc(C(=O)NNC(=O)c2ccncc2)cc1S(=O)(=O)N1CCOCC1", "properties": {"plogp": {"source": -0.14, "target": 0.96, "change": 1.1}, "qed": {"source": 0.72, "target": 0.88, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.86, "change": 0.51}, "mutag... | bbbp+plogp+qed | Cc1ccc(C(=O)NNC(=O)c2ccncc2)cc1S(=O)(=O)N1CCOCC1 | Cc1csc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)n1 | {
"plogp": {
"source": -0.14,
"target": 0.96,
"change": 1.1
},
"qed": {
"source": 0.72,
"target": 0.88,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.86,
"change": 0.51
},
"mutagenicity": {
... | 5 | train | seen | Cc1csc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)n1 | bbbp+plogp+qed |
mumoinstruct:train:a8f820dcf96309fd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1(C(=O)NC(CS(N)(=O)=O)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CN(C)CCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "NC1(C(=O)NC(CS(N)(=O)=O)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1", "properties": {"plogp": {"source": -1.25, "target": 0.07, "change": 1.32}, "qed": {"source": 0.41, "target": 0.51, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.21, "change": 0.21}, "bbbp": {"source": 0.62, "target": 0.83, "change"... | bbbp+plogp+qed | NC1(C(=O)NC(CS(N)(=O)=O)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 | CN(C)CCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 | {
"plogp": {
"source": -1.25,
"target": 0.07,
"change": 1.32
},
"qed": {
"source": 0.41,
"target": 0.51,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0.21,
"change": 0.21
},
"bbbp": {
"source": 0.62,
"target": 0.83,
"change": 0.21
},
"mutagenicity":... | 0 | train | seen | CN(C)CCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:763b79fee3d513c6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=[N+]([O-])c1cc(Cl)cc(C[NH+]2CCCC(Cn3ccnn3)C2)c1[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> Clc1cc(Cl)cc(C[NH+]2CCCC(Cn3ccnn3)C2)c1 </SMILES> | {"source_smiles": "O=[N+]([O-])c1cc(Cl)cc(C[NH+]2CCCC(Cn3ccnn3)C2)c1[O-]", "properties": {"plogp": {"source": -3.46, "target": -1.8, "change": 1.66}, "qed": {"source": 0.62, "target": 0.93, "change": 0.31}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.48, "target": 0.71, "change": 0.23}... | bbbp+plogp+qed | O=[N+]([O-])c1cc(Cl)cc(C[NH+]2CCCC(Cn3ccnn3)C2)c1[O-] | Clc1cc(Cl)cc(C[NH+]2CCCC(Cn3ccnn3)C2)c1 | {
"plogp": {
"source": -3.46,
"target": -1.8,
"change": 1.66
},
"qed": {
"source": 0.62,
"target": 0.93,
"change": 0.31
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.48,
"target": 0.71,
"change": 0.23
},
"mutagenicity"... | 1 | train | seen | Clc1cc(Cl)cc(C[NH+]2CCCC(Cn3ccnn3)C2)c1 | bbbp+plogp+qed |
mumoinstruct:train:bd3f7e94e9386e9e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C(=O)CNc1cccc(CNS(C)(=O)=O)c1)C(CN1CCC(O)C1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 </SMILES> | {"source_smiles": "CN(C(=O)CNc1cccc(CNS(C)(=O)=O)c1)C(CN1CCC(O)C1)c1ccccc1", "properties": {"plogp": {"source": -0.74, "target": 1.05, "change": 1.79}, "qed": {"source": 0.5, "target": 0.72, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.39, "change": 0.39}, "bbbp": {"source": 0.39, "target": 0.8, "change": 0.41}... | bbbp+plogp+qed | CN(C(=O)CNc1cccc(CNS(C)(=O)=O)c1)C(CN1CCC(O)C1)c1ccccc1 | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | {
"plogp": {
"source": -0.74,
"target": 1.05,
"change": 1.79
},
"qed": {
"source": 0.5,
"target": 0.72,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0.39,
"change": 0.39
},
"bbbp": {
"source": 0.39,
"target": 0.8,
"change": 0.41
},
"mutagenicity": ... | 4 | train | seen | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:e1e52601faaf40ec | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](C)CC1CCN(C(=O)Nc2cccc(S(=O)(=O)NC)c2C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC[NH+](C)CC1CCN(C(=O)Nc2cccc3c2CCCC3)C1 </SMILES> | {"source_smiles": "CC[NH+](C)CC1CCN(C(=O)Nc2cccc(S(=O)(=O)NC)c2C)C1", "properties": {"plogp": {"source": -2.34, "target": -1.09, "change": 1.25}, "qed": {"source": 0.67, "target": 0.88, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.02, "change": 0.02}, "bbbp": {"source": 0.38, "target": 0.94, "change": 0.56}, "m... | bbbp+plogp+qed | CC[NH+](C)CC1CCN(C(=O)Nc2cccc(S(=O)(=O)NC)c2C)C1 | CC[NH+](C)CC1CCN(C(=O)Nc2cccc3c2CCCC3)C1 | {
"plogp": {
"source": -2.34,
"target": -1.09,
"change": 1.25
},
"qed": {
"source": 0.67,
"target": 0.88,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0.02,
"change": 0.02
},
"bbbp": {
"source": 0.38,
"target": 0.94,
"change": 0.56
},
"mutagenicity... | 5 | train | seen | CC[NH+](C)CC1CCN(C(=O)Nc2cccc3c2CCCC3)C1 | bbbp+plogp+qed |
mumoinstruct:train:6bf63325bb07fd7f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1ccc(C(=O)Nc2cc(C3CC3)[nH]n2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> O=C(Nc1cc(C2CC2)[nH]n1)c1ccc(Cl)c(Cl)c1 </SMILES> | {"source_smiles": "O=C(O)c1ccc(C(=O)Nc2cc(C3CC3)[nH]n2)cc1", "properties": {"plogp": {"source": 1.24, "target": 2.24, "change": 1.0}, "qed": {"source": 0.79, "target": 0.9, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.34, "target": 0.96, "change": 0.62}, "mutagenicity": {... | bbbp+plogp+qed | O=C(O)c1ccc(C(=O)Nc2cc(C3CC3)[nH]n2)cc1 | O=C(Nc1cc(C2CC2)[nH]n1)c1ccc(Cl)c(Cl)c1 | {
"plogp": {
"source": 1.24,
"target": 2.24,
"change": 1
},
"qed": {
"source": 0.79,
"target": 0.9,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.34,
"target": 0.96,
"change": 0.62
},
"mutagenicity": {
"so... | 0 | train | seen | O=C(Nc1cc(C2CC2)[nH]n1)c1ccc(Cl)c(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:fc61cda22917d6ee | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1", "properties": {"plogp": {"source": 0.98, "target": 2.84, "change": 1.86}, "qed": {"source": 0.48, "target": 0.64, "change": 0.16}, "drd2": {"source": 0.22, "target": 0.99, "change": 0.77}, "bbbp": {"source": 0.73, "target": 0.99, "change": 0.26}, "mutagen... | bbbp+plogp+qed | O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 | Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 | {
"plogp": {
"source": 0.98,
"target": 2.84,
"change": 1.86
},
"qed": {
"source": 0.48,
"target": 0.64,
"change": 0.16
},
"drd2": {
"source": 0.22,
"target": 0.99,
"change": 0.77
},
"bbbp": {
"source": 0.73,
"target": 0.99,
"change": 0.26
},
"mutagenicit... | 0 | train | seen | Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 | bbbp+plogp+qed |
mumoinstruct:train:6ab7fc100916c4ed | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4cc(N)c(O)cc4CCC3C1CCC2O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> Cc1cc2cc3c(cc2o1)CCC1C3CCC2(C)C(O)CCC12 </SMILES> | {"source_smiles": "CC12CCC3c4cc(N)c(O)cc4CCC3C1CCC2O", "properties": {"plogp": {"source": -0.24, "target": 0.97, "change": 1.21}, "qed": {"source": 0.51, "target": 0.75, "change": 0.24}, "drd2": {"source": 0.37, "target": 0.07, "change": -0.3}, "bbbp": {"source": 0.64, "target": 0.88, "change": 0.24}, "mutagenicity": {... | bbbp+plogp+qed | CC12CCC3c4cc(N)c(O)cc4CCC3C1CCC2O | Cc1cc2cc3c(cc2o1)CCC1C3CCC2(C)C(O)CCC12 | {
"plogp": {
"source": -0.24,
"target": 0.97,
"change": 1.21
},
"qed": {
"source": 0.51,
"target": 0.75,
"change": 0.24
},
"drd2": {
"source": 0.37,
"target": 0.07,
"change": -0.3
},
"bbbp": {
"source": 0.64,
"target": 0.88,
"change": 0.24
},
"mutagenici... | 0 | train | seen | Cc1cc2cc3c(cc2o1)CCC1C3CCC2(C)C(O)CCC12 | bbbp+plogp+qed |
mumoinstruct:train:620de05bb9a44a02 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)C1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> COc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1 </SMILES> | {"source_smiles": "NC(=O)C1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1", "properties": {"plogp": {"source": -0.8, "target": 0.4, "change": 1.2}, "qed": {"source": 0.73, "target": 0.88, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.94, "change": 0.3}, "mutagenicit... | bbbp+plogp+qed | NC(=O)C1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1 | COc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1 | {
"plogp": {
"source": -0.8,
"target": 0.4,
"change": 1.2
},
"qed": {
"source": 0.73,
"target": 0.88,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.94,
"change": 0.3
},
"mutagenicity": {
"s... | 5 | train | seen | COc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:cbfbb82526c5cf79 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -1.49, "target": 0.9, "change": 2.39}, "qed": {"source": 0.48, "target": 0.89, "change": 0.41}, "drd2": {"source": 0.05, "target": 0.47, "change": 0.42}, "bbbp": {"source": 0.24, "target": 0.55, "change": 0.3... | bbbp+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -1.49,
"target": 0.9,
"change": 2.39
},
"qed": {
"source": 0.48,
"target": 0.89,
"change": 0.41
},
"drd2": {
"source": 0.05,
"target": 0.47,
"change": 0.42
},
"bbbp": {
"source": 0.24,
"target": 0.55,
"change": 0.31
},
"mutagenicit... | 0 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | bbbp+plogp+qed |
mumoinstruct:train:829b44a0b34dceae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])C1CCC2CCCCC2[NH+]1C1C[NH+]2CCC1CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CC1CCCCC1[NH+]1C(C(=O)[O-])CCC2CCCCC21 </SMILES> | {"source_smiles": "O=C([O-])C1CCC2CCCCC2[NH+]1C1C[NH+]2CCC1CC2", "properties": {"plogp": {"source": -7.71, "target": -3.59, "change": 4.12}, "qed": {"source": 0.62, "target": 0.82, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.13, "target": 0.61, "change": 0.48}, "mutage... | bbbp+plogp+qed | O=C([O-])C1CCC2CCCCC2[NH+]1C1C[NH+]2CCC1CC2 | CC1CCCCC1[NH+]1C(C(=O)[O-])CCC2CCCCC21 | {
"plogp": {
"source": -7.71,
"target": -3.59,
"change": 4.12
},
"qed": {
"source": 0.62,
"target": 0.82,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.13,
"target": 0.61,
"change": 0.48
},
"mutagenicity... | 2 | train | seen | CC1CCCCC1[NH+]1C(C(=O)[O-])CCC2CCCCC21 | bbbp+plogp+qed |
mumoinstruct:train:c0293dc2f2994a11 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1cc(CNCc2ccncc2)ccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain ... | <SMILES> Brc1cccc(CNCc2ccncc2)c1 </SMILES> | {"source_smiles": "c1cc(CNCc2ccncc2)ccn1", "properties": {"plogp": {"source": 1.15, "target": 2.18, "change": 1.03}, "qed": {"source": 0.82, "target": 0.93, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.59, "target": 0.88, "change": 0.29}, "mutagenicity": {"source": 0.... | bbbp+plogp+qed | c1cc(CNCc2ccncc2)ccn1 | Brc1cccc(CNCc2ccncc2)c1 | {
"plogp": {
"source": 1.15,
"target": 2.18,
"change": 1.03
},
"qed": {
"source": 0.82,
"target": 0.93,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.59,
"target": 0.88,
"change": 0.29
},
"mutagenici... | 4 | train | seen | Brc1cccc(CNCc2ccncc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:17e3529f5d6fdfa8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[N+](C)([O-])CCC(c1ccc(Cl)cc1)c1ccccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CCN(CC)CCC(c1ccc(Cl)cc1)c1ccccn1 </SMILES> | {"source_smiles": "C[N+](C)([O-])CCC(c1ccc(Cl)cc1)c1ccccn1", "properties": {"plogp": {"source": 1.2, "target": 2.27, "change": 1.07}, "qed": {"source": 0.62, "target": 0.74, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.31, "change": 0.31}, "bbbp": {"source": 0.39, "target": 0.95, "change": 0.56}, "mutagenicity"... | bbbp+plogp+qed | C[N+](C)([O-])CCC(c1ccc(Cl)cc1)c1ccccn1 | CCN(CC)CCC(c1ccc(Cl)cc1)c1ccccn1 | {
"plogp": {
"source": 1.2,
"target": 2.27,
"change": 1.07
},
"qed": {
"source": 0.62,
"target": 0.74,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.31,
"change": 0.31
},
"bbbp": {
"source": 0.39,
"target": 0.95,
"change": 0.56
},
"mutagenicity": ... | 1 | train | seen | CCN(CC)CCC(c1ccc(Cl)cc1)c1ccccn1 | bbbp+plogp+qed |
mumoinstruct:train:5da9c282e537be52 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC(=Cc1ccco1)C(=O)N1CCN(CCO)CC1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC1CCCN(C(=O)C(=Cc2ccco2)NC(=O)c2ccccc2)C1 </SMILES> | {"source_smiles": "O=C(NC(=Cc1ccco1)C(=O)N1CCN(CCO)CC1)c1ccccc1", "properties": {"plogp": {"source": 0.2, "target": 1.2, "change": 1.0}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.3, "target": 0.93, "change": 0.63}, "mutagenicity"... | bbbp+plogp+qed | O=C(NC(=Cc1ccco1)C(=O)N1CCN(CCO)CC1)c1ccccc1 | CC1CCCN(C(=O)C(=Cc2ccco2)NC(=O)c2ccccc2)C1 | {
"plogp": {
"source": 0.2,
"target": 1.2,
"change": 1
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.3,
"target": 0.93,
"change": 0.63
},
"mutagenicity": {
"sour... | 5 | train | seen | CC1CCCN(C(=O)C(=Cc2ccco2)NC(=O)c2ccccc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:81799078b4cba024 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1nc(NCCO)nc(Nc2ccccc2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> CCCNc1nc(C#N)nc(Nc2ccccc2)n1 </SMILES> | {"source_smiles": "N#Cc1nc(NCCO)nc(Nc2ccccc2)n1", "properties": {"plogp": {"source": -0.09, "target": 1.0, "change": 1.09}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.85, "change": 0.25}, "mutagenicity": {"source": ... | bbbp+plogp+qed | N#Cc1nc(NCCO)nc(Nc2ccccc2)n1 | CCCNc1nc(C#N)nc(Nc2ccccc2)n1 | {
"plogp": {
"source": -0.09,
"target": 1,
"change": 1.09
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.85,
"change": 0.25
},
"mutagenicity": {
"s... | 2 | train | seen | CCCNc1nc(C#N)nc(Nc2ccccc2)n1 | bbbp+plogp+qed |
mumoinstruct:train:bb374b53ce265d65 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cn1c(=O)cnc2ccccc21)NCCC[NH+]1CCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CCCNC(=O)Cn1c(=O)cnc2ccccc21 </SMILES> | {"source_smiles": "O=C(Cn1c(=O)cnc2ccccc21)NCCC[NH+]1CCCC1", "properties": {"plogp": {"source": -2.26, "target": 0.45, "change": 2.71}, "qed": {"source": 0.71, "target": 0.87, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.96, "change": 0.46}, "mutagenicity":... | bbbp+plogp+qed | O=C(Cn1c(=O)cnc2ccccc21)NCCC[NH+]1CCCC1 | CCCNC(=O)Cn1c(=O)cnc2ccccc21 | {
"plogp": {
"source": -2.26,
"target": 0.45,
"change": 2.71
},
"qed": {
"source": 0.71,
"target": 0.87,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.96,
"change": 0.46
},
"mutagenicity": {
... | 2 | train | seen | CCCNC(=O)Cn1c(=O)cnc2ccccc21 | bbbp+plogp+qed |
mumoinstruct:train:915064a30a0b985d | 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> Cc1cc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)ccn1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.98, "change": 1.62}, "qed": {"source": 0.34, "target": 0.65, "change": 0.31}, "drd2": {"source": 0.06, "target": 0.61, "change": 0.55}, "bbbp": {"source": 0.52, "target": 0.79, "cha... | bbbp+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | Cc1cc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)ccn1 | {
"plogp": {
"source": -21.6,
"target": -19.98,
"change": 1.62
},
"qed": {
"source": 0.34,
"target": 0.65,
"change": 0.31
},
"drd2": {
"source": 0.06,
"target": 0.61,
"change": 0.55
},
"bbbp": {
"source": 0.52,
"target": 0.79,
"change": 0.27
},
"mutageni... | 2 | train | seen | Cc1cc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)ccn1 | bbbp+plogp+qed |
mumoinstruct:train:5f169736082a461e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> O=C(O)CCC(=O)Nc1ccc(Br)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1", "properties": {"plogp": {"source": 0.19, "target": 1.86, "change": 1.67}, "qed": {"source": 0.7, "target": 0.88, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.89, "change": 0.29}, "mutagenicity": {"sour... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1 | O=C(O)CCC(=O)Nc1ccc(Br)cc1 | {
"plogp": {
"source": 0.19,
"target": 1.86,
"change": 1.67
},
"qed": {
"source": 0.7,
"target": 0.88,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.89,
"change": 0.29
},
"mutagenicity": {
"... | 4 | train | seen | O=C(O)CCC(=O)Nc1ccc(Br)cc1 | bbbp+plogp+qed |
mumoinstruct:train:0cff60d937580bee | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)CC(O)c2cc(Cl)cc(Cl)c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> O=C(CC(O)c1cc(Cl)cc(Cl)c1)NC1CCCC1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)CC(O)c2cc(Cl)cc(Cl)c2)C1", "properties": {"plogp": {"source": -1.89, "target": 1.42, "change": 3.31}, "qed": {"source": 0.76, "target": 0.89, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.38, "target": 0.92, "change": 0.54}, "muta... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)CC(O)c2cc(Cl)cc(Cl)c2)C1 | O=C(CC(O)c1cc(Cl)cc(Cl)c1)NC1CCCC1 | {
"plogp": {
"source": -1.89,
"target": 1.42,
"change": 3.31
},
"qed": {
"source": 0.76,
"target": 0.89,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.38,
"target": 0.92,
"change": 0.54
},
"mutagenicity... | 5 | train | seen | O=C(CC(O)c1cc(Cl)cc(Cl)c1)NC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:5b2a71dd9e368e77 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C[NH+]2CCCC2CN1Cc1cccc(C(N)=[NH2+])c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC1C[NH+]2CCCC2CN1CCc1cccc(N)c1 </SMILES> | {"source_smiles": "CC1C[NH+]2CCCC2CN1Cc1cccc(C(N)=[NH2+])c1", "properties": {"plogp": {"source": -5.14, "target": -3.05, "change": 2.09}, "qed": {"source": 0.46, "target": 0.78, "change": 0.32}, "drd2": {"source": 0.03, "target": 0.41, "change": 0.38}, "bbbp": {"source": 0.44, "target": 0.76, "change": 0.32}, "mutageni... | bbbp+plogp+qed | CC1C[NH+]2CCCC2CN1Cc1cccc(C(N)=[NH2+])c1 | CC1C[NH+]2CCCC2CN1CCc1cccc(N)c1 | {
"plogp": {
"source": -5.14,
"target": -3.05,
"change": 2.09
},
"qed": {
"source": 0.46,
"target": 0.78,
"change": 0.32
},
"drd2": {
"source": 0.03,
"target": 0.41,
"change": 0.38
},
"bbbp": {
"source": 0.44,
"target": 0.76,
"change": 0.32
},
"mutagenic... | 1 | train | seen | CC1C[NH+]2CCCC2CN1CCc1cccc(N)c1 | bbbp+plogp+qed |
mumoinstruct:train:8e710bfc0c001565 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]C1(CO)CCC(n2cc[nH+]c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CC(C)OCCC1([NH3+])CCC(n2cc[nH+]c2)C1 </SMILES> | {"source_smiles": "[NH3+]C1(CO)CCC(n2cc[nH+]c2)C1", "properties": {"plogp": {"source": -6.0, "target": -4.03, "change": 1.97}, "qed": {"source": 0.61, "target": 0.81, "change": 0.2}, "drd2": {"source": 0.02, "target": 0.02, "change": 0.0}, "bbbp": {"source": 0.05, "target": 0.56, "change": 0.51}, "mutagenicity": {"sour... | bbbp+plogp+qed | [NH3+]C1(CO)CCC(n2cc[nH+]c2)C1 | CC(C)OCCC1([NH3+])CCC(n2cc[nH+]c2)C1 | {
"plogp": {
"source": -6,
"target": -4.03,
"change": 1.97
},
"qed": {
"source": 0.61,
"target": 0.81,
"change": 0.2
},
"drd2": {
"source": 0.02,
"target": 0.02,
"change": 0
},
"bbbp": {
"source": 0.05,
"target": 0.56,
"change": 0.51
},
"mutagenicity": {... | 5 | train | seen | CC(C)OCCC1([NH3+])CCC(n2cc[nH+]c2)C1 | bbbp+plogp+qed |
mumoinstruct:train:201d12dac8eee882 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(C)Oc1cccc(NC(=O)C(=O)NC2CC[NH+]3CCCCC23)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCC(C)Oc1cccc(NC(=O)C(=O)NC2CCC(C)CC2)c1 </SMILES> | {"source_smiles": "CCC(C)Oc1cccc(NC(=O)C(=O)NC2CC[NH+]3CCCCC23)c1", "properties": {"plogp": {"source": -2.46, "target": 1.46, "change": 3.92}, "qed": {"source": 0.69, "target": 0.81, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.93, "change": 0.44}, "mutage... | bbbp+plogp+qed | CCC(C)Oc1cccc(NC(=O)C(=O)NC2CC[NH+]3CCCCC23)c1 | CCC(C)Oc1cccc(NC(=O)C(=O)NC2CCC(C)CC2)c1 | {
"plogp": {
"source": -2.46,
"target": 1.46,
"change": 3.92
},
"qed": {
"source": 0.69,
"target": 0.81,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.93,
"change": 0.44
},
"mutagenicity": {
... | 4 | train | seen | CCC(C)Oc1cccc(NC(=O)C(=O)NC2CCC(C)CC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:46e2abb330db2fc8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCC(NC(=O)c2nnn[n-]2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> Cc1ccc([NH+]2CCC(NC(=O)c3nnn[n-]3)C2)cc1 </SMILES> | {"source_smiles": "C[NH+]1CCC(NC(=O)c2nnn[n-]2)C1", "properties": {"plogp": {"source": -7.57, "target": -5.19, "change": 2.38}, "qed": {"source": 0.52, "target": 0.74, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.78, "change": 0.22}, "mutagenicity": {"sour... | bbbp+plogp+qed | C[NH+]1CCC(NC(=O)c2nnn[n-]2)C1 | Cc1ccc([NH+]2CCC(NC(=O)c3nnn[n-]3)C2)cc1 | {
"plogp": {
"source": -7.57,
"target": -5.19,
"change": 2.38
},
"qed": {
"source": 0.52,
"target": 0.74,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.78,
"change": 0.22
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc([NH+]2CCC(NC(=O)c3nnn[n-]3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:fd37097954cf4bb9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)c1ncc(NC(=O)C(=O)NC2CCC([NH+](C)C)C2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CN(C)c1ncc(NC(=O)C(=O)NC2CCCC2)cn1 </SMILES> | {"source_smiles": "CN(C)c1ncc(NC(=O)C(=O)NC2CCC([NH+](C)C)C2)cn1", "properties": {"plogp": {"source": -3.82, "target": -0.3, "change": 3.52}, "qed": {"source": 0.6, "target": 0.79, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.5, "target": 0.9, "change": 0.4}, "mutageni... | bbbp+plogp+qed | CN(C)c1ncc(NC(=O)C(=O)NC2CCC([NH+](C)C)C2)cn1 | CN(C)c1ncc(NC(=O)C(=O)NC2CCCC2)cn1 | {
"plogp": {
"source": -3.82,
"target": -0.3,
"change": 3.52
},
"qed": {
"source": 0.6,
"target": 0.79,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.5,
"target": 0.9,
"change": 0.4
},
"mutagenicity": {... | 5 | train | seen | CN(C)c1ncc(NC(=O)C(=O)NC2CCCC2)cn1 | bbbp+plogp+qed |
mumoinstruct:train:034ee0661451b7a0 | 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> CN1CCN(c2cc(CNC(=O)c3ccsc3)ccn2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2cc(CNC(=O)c3ccc(=O)[nH]n3)ccn2)CC1", "properties": {"plogp": {"source": -0.77, "target": 0.77, "change": 1.54}, "qed": {"source": 0.81, "target": 0.93, "change": 0.12}, "drd2": {"source": 0.03, "target": 0.1, "change": 0.07}, "bbbp": {"source": 0.67, "target": 0.96, "change": 0.29}, "mutagen... | bbbp+plogp+qed | CN1CCN(c2cc(CNC(=O)c3ccc(=O)[nH]n3)ccn2)CC1 | CN1CCN(c2cc(CNC(=O)c3ccsc3)ccn2)CC1 | {
"plogp": {
"source": -0.77,
"target": 0.77,
"change": 1.54
},
"qed": {
"source": 0.81,
"target": 0.93,
"change": 0.12
},
"drd2": {
"source": 0.03,
"target": 0.1,
"change": 0.07
},
"bbbp": {
"source": 0.67,
"target": 0.96,
"change": 0.29
},
"mutagenicit... | 4 | train | seen | CN1CCN(c2cc(CNC(=O)c3ccsc3)ccn2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:fd1eb05454c28e75 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CC(C)OC(C)C4)n3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CCc1cccc(N2CCC(Oc3ccc(C(C)NC(C)=O)cc3)C2)n1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CC(C)OC(C)C4)n3)C2)cc1", "properties": {"plogp": {"source": -0.21, "target": 0.98, "change": 1.19}, "qed": {"source": 0.74, "target": 0.86, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.51, "target": 0.86, "change": 0.... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CC(C)OC(C)C4)n3)C2)cc1 | CCc1cccc(N2CCC(Oc3ccc(C(C)NC(C)=O)cc3)C2)n1 | {
"plogp": {
"source": -0.21,
"target": 0.98,
"change": 1.19
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.51,
"target": 0.86,
"change": 0.35
},
"mutagenicity... | 2 | train | seen | CCc1cccc(N2CCC(Oc3ccc(C(C)NC(C)=O)cc3)C2)n1 | bbbp+plogp+qed |
mumoinstruct:train:e7d40fd5a5025122 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(C)ccc3C)CC2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1", "properties": {"plogp": {"source": 1.22, "target": 2.44, "change": 1.22}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.92, "change": 0.... | bbbp+plogp+qed | Cc1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1 | Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(C)ccc3C)CC2)cc1 | {
"plogp": {
"source": 1.22,
"target": 2.44,
"change": 1.22
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.92,
"change": 0.2
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(C)ccc3C)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:d9689c28fe48eefb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCN(Cc1cccc(O)c1)C(=O)Nc1ccc(C#N)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> N#Cc1ccc(NC(=O)N(Cc2cccc(O)c2)C2CC2)cc1 </SMILES> | {"source_smiles": "C[NH+](C)CCN(Cc1cccc(O)c1)C(=O)Nc1ccc(C#N)cc1", "properties": {"plogp": {"source": -0.4, "target": 2.04, "change": 2.44}, "qed": {"source": 0.74, "target": 0.91, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.19, "target": 0.79, "change": 0.6}, "mutagenic... | bbbp+plogp+qed | C[NH+](C)CCN(Cc1cccc(O)c1)C(=O)Nc1ccc(C#N)cc1 | N#Cc1ccc(NC(=O)N(Cc2cccc(O)c2)C2CC2)cc1 | {
"plogp": {
"source": -0.4,
"target": 2.04,
"change": 2.44
},
"qed": {
"source": 0.74,
"target": 0.91,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.19,
"target": 0.79,
"change": 0.6
},
"mutagenicity": {
... | 4 | train | seen | N#Cc1ccc(NC(=O)N(Cc2cccc(O)c2)C2CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:40f2d56b8170cf49 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CC5CCC(C4)O5)n3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ncc(C4CC4)cn3)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CC5CCC(C4)O5)n3)C2)cc1", "properties": {"plogp": {"source": -1.36, "target": 0.6, "change": 1.96}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.04, "target": 0.01, "change": -0.03}, "bbbp": {"source": 0.58, "target": 0.94, "change": 0.... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CC5CCC(C4)O5)n3)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3ncc(C4CC4)cn3)C2)cc1 | {
"plogp": {
"source": -1.36,
"target": 0.6,
"change": 1.96
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0.04,
"target": 0.01,
"change": -0.03
},
"bbbp": {
"source": 0.58,
"target": 0.94,
"change": 0.36
},
"mutagenici... | 0 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3ncc(C4CC4)cn3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:f70fdd6794c85aa7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1ccco1)c1cccc(C(=O)NCc2ccco2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> O=C(NCc1ccco1)c1c(Cl)cccc1Cl </SMILES> | {"source_smiles": "O=C(NCc1ccco1)c1cccc(C(=O)NCc2ccco2)n1", "properties": {"plogp": {"source": 1.0, "target": 2.34, "change": 1.34}, "qed": {"source": 0.72, "target": 0.93, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.89, "change": 0.4}, "mutagenicity": {"... | bbbp+plogp+qed | O=C(NCc1ccco1)c1cccc(C(=O)NCc2ccco2)n1 | O=C(NCc1ccco1)c1c(Cl)cccc1Cl | {
"plogp": {
"source": 1,
"target": 2.34,
"change": 1.34
},
"qed": {
"source": 0.72,
"target": 0.93,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.89,
"change": 0.4
},
"mutagenicity": {
"so... | 4 | train | seen | O=C(NCc1ccco1)c1c(Cl)cccc1Cl | bbbp+plogp+qed |
mumoinstruct:train:3d23de686a8f05ac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cn2c([nH+]1)CCC(NC(=O)CNS(C)(=O)=O)C2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> Cc1cn2c([nH+]1)CCC(NC(=O)Cc1ccccc1C)C2 </SMILES> | {"source_smiles": "Cc1cn2c([nH+]1)CCC(NC(=O)CNS(C)(=O)=O)C2", "properties": {"plogp": {"source": -3.91, "target": -1.21, "change": 2.7}, "qed": {"source": 0.71, "target": 0.91, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.02, "change": 0.02}, "bbbp": {"source": 0.54, "target": 0.75, "change": 0.21}, "mutagenicit... | bbbp+plogp+qed | Cc1cn2c([nH+]1)CCC(NC(=O)CNS(C)(=O)=O)C2 | Cc1cn2c([nH+]1)CCC(NC(=O)Cc1ccccc1C)C2 | {
"plogp": {
"source": -3.91,
"target": -1.21,
"change": 2.7
},
"qed": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0.02,
"change": 0.02
},
"bbbp": {
"source": 0.54,
"target": 0.75,
"change": 0.21
},
"mutagenicity":... | 5 | train | seen | Cc1cn2c([nH+]1)CCC(NC(=O)Cc1ccccc1C)C2 | bbbp+plogp+qed |
mumoinstruct:train:70169fa431e44d85 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(NCCNS(=O)(=O)c1cccs1)c1cccs1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> O=S(=O)(NCc1ccccc1)c1cccs1 </SMILES> | {"source_smiles": "O=S(=O)(NCCNS(=O)(=O)c1cccs1)c1cccs1", "properties": {"plogp": {"source": 0.07, "target": 1.6, "change": 1.53}, "qed": {"source": 0.73, "target": 0.91, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.91, "change": 0.25}, "mutagenicity": {"s... | bbbp+plogp+qed | O=S(=O)(NCCNS(=O)(=O)c1cccs1)c1cccs1 | O=S(=O)(NCc1ccccc1)c1cccs1 | {
"plogp": {
"source": 0.07,
"target": 1.6,
"change": 1.53
},
"qed": {
"source": 0.73,
"target": 0.91,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.91,
"change": 0.25
},
"mutagenicity": {
... | 4 | train | seen | O=S(=O)(NCc1ccccc1)c1cccs1 | bbbp+plogp+qed |
mumoinstruct:train:7a0ccfd71f766e53 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -5.79, "target": 0.47, "change": 6.26}, "qed": {"source": 0.6, "target": 0.73, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.51, "change": 0.51}, "bbbp": {"source": 0.18, "target": 0.66, "change": 0.48}, ... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -5.79,
"target": 0.47,
"change": 6.26
},
"qed": {
"source": 0.6,
"target": 0.73,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0.51,
"change": 0.51
},
"bbbp": {
"source": 0.18,
"target": 0.66,
"change": 0.48
},
"mutagenicity":... | 2 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:c68d4b6a3499e39e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(F)cc(CN2CC(CO)C(C[NH+]3CCC(CO)CC3)C2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CCC1CN(Cc2cc(C)cc(F)c2)CC1CO </SMILES> | {"source_smiles": "Cc1cc(F)cc(CN2CC(CO)C(C[NH+]3CCC(CO)CC3)C2)c1", "properties": {"plogp": {"source": -2.8, "target": 0.28, "change": 3.08}, "qed": {"source": 0.7, "target": 0.89, "change": 0.19}, "drd2": {"source": 0.03, "target": 0.01, "change": -0.02}, "bbbp": {"source": 0.44, "target": 0.99, "change": 0.55}, "mutag... | bbbp+plogp+qed | Cc1cc(F)cc(CN2CC(CO)C(C[NH+]3CCC(CO)CC3)C2)c1 | CCC1CN(Cc2cc(C)cc(F)c2)CC1CO | {
"plogp": {
"source": -2.8,
"target": 0.28,
"change": 3.08
},
"qed": {
"source": 0.7,
"target": 0.89,
"change": 0.19
},
"drd2": {
"source": 0.03,
"target": 0.01,
"change": -0.02
},
"bbbp": {
"source": 0.44,
"target": 0.99,
"change": 0.55
},
"mutagenicit... | 2 | train | seen | CCC1CN(Cc2cc(C)cc(F)c2)CC1CO | bbbp+plogp+qed |
mumoinstruct:train:e8f8c3443c30a2e2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1cc(CCc2ccccc2)cc(O)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> Oc1c(Br)cc(CCc2ccccc2)cc1Br </SMILES> | {"source_smiles": "Oc1cc(CCc2ccccc2)cc(O)c1O", "properties": {"plogp": {"source": 1.69, "target": 3.17, "change": 1.48}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.18, "target": 0.13, "change": -0.05}, "bbbp": {"source": 0.17, "target": 0.43, "change": 0.26}, "mutagenicity": {"source"... | bbbp+plogp+qed | Oc1cc(CCc2ccccc2)cc(O)c1O | Oc1c(Br)cc(CCc2ccccc2)cc1Br | {
"plogp": {
"source": 1.69,
"target": 3.17,
"change": 1.48
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0.18,
"target": 0.13,
"change": -0.05
},
"bbbp": {
"source": 0.17,
"target": 0.43,
"change": 0.26
},
"mutagenici... | 2 | train | seen | Oc1c(Br)cc(CCc2ccccc2)cc1Br | bbbp+plogp+qed |
mumoinstruct:train:eb1b533203282775 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](C)CC3)cc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1cccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)c1 </SMILES> | {"source_smiles": "Cc1cccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](C)CC3)cc2)c1", "properties": {"plogp": {"source": -0.38, "target": 1.89, "change": 2.27}, "qed": {"source": 0.72, "target": 0.83, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.37, "target": 0.88, "change": 0.51}, "muta... | bbbp+plogp+qed | Cc1cccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](C)CC3)cc2)c1 | Cc1cccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)c1 | {
"plogp": {
"source": -0.38,
"target": 1.89,
"change": 2.27
},
"qed": {
"source": 0.72,
"target": 0.83,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.37,
"target": 0.88,
"change": 0.51
},
"mutagenicity": {
... | 5 | train | seen | Cc1cccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:04d2f22e4d0c87d1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)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> Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.18, "target": -18.58, "change": 10.6}, "qed": {"source": 0.16, "target": 0.55, "change": 0.39}, "drd2": {"source": 0.03, "target": 0.93, "change": 0.9}, "bbbp": {"source... | bbbp+plogp+qed | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -29.18,
"target": -18.58,
"change": 10.6
},
"qed": {
"source": 0.16,
"target": 0.55,
"change": 0.39
},
"drd2": {
"source": 0.03,
"target": 0.93,
"change": 0.9
},
"bbbp": {
"source": 0.3,
"target": 0.94,
"change": 0.64
},
"mutagenic... | 5 | train | seen | Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+plogp+qed |
mumoinstruct:train:9f60891ff8b0bd92 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCC(CCNC(=O)NC2CCCN(c3ccccc3F)C2=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> Cc1c(CCNC(=O)NC2CCCN(c3ccccc3F)C2=O)cnn1C </SMILES> | {"source_smiles": "C[NH+]1CCC(CCNC(=O)NC2CCCN(c3ccccc3F)C2=O)CC1", "properties": {"plogp": {"source": -1.69, "target": 0.01, "change": 1.7}, "qed": {"source": 0.71, "target": 0.84, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.69, "target": 0.98, "change": 0.29}, "mutag... | bbbp+plogp+qed | C[NH+]1CCC(CCNC(=O)NC2CCCN(c3ccccc3F)C2=O)CC1 | Cc1c(CCNC(=O)NC2CCCN(c3ccccc3F)C2=O)cnn1C | {
"plogp": {
"source": -1.69,
"target": 0.01,
"change": 1.7
},
"qed": {
"source": 0.71,
"target": 0.84,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.69,
"target": 0.98,
"change": 0.29
},
"mutagenicity"... | 0 | train | seen | Cc1c(CCNC(=O)NC2CCCN(c3ccccc3F)C2=O)cnn1C | bbbp+plogp+qed |
mumoinstruct:train:2d9a5402546b9ce4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) a... | <SMILES> CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.44, "target": 1.07, "change": 1.51}, "qed": {"source": 0.41, "target": 0.55, "change": 0.14}, "drd2": {"source": 0.13, "target": 0.36, "change": 0.23}, "bbbp": {"source": 0.53, "target": 0.... | bbbp+plogp+qed | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.44,
"target": 1.07,
"change": 1.51
},
"qed": {
"source": 0.41,
"target": 0.55,
"change": 0.14
},
"drd2": {
"source": 0.13,
"target": 0.36,
"change": 0.23
},
"bbbp": {
"source": 0.53,
"target": 0.84,
"change": 0.31
},
"mutagenici... | 5 | train | seen | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:0586b97195d66f58 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(Oc2cc(CNC(=O)c3cc[n+]([O-])cc3)ccn2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> COc1ccc(Oc2cc(CNC(=O)CC(C)C)ccn2)cc1 </SMILES> | {"source_smiles": "COc1ccc(Oc2cc(CNC(=O)c3cc[n+]([O-])cc3)ccn2)cc1", "properties": {"plogp": {"source": 1.07, "target": 2.24, "change": 1.17}, "qed": {"source": 0.54, "target": 0.85, "change": 0.31}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.8, "change": 0.27}, "mutagen... | bbbp+plogp+qed | COc1ccc(Oc2cc(CNC(=O)c3cc[n+]([O-])cc3)ccn2)cc1 | COc1ccc(Oc2cc(CNC(=O)CC(C)C)ccn2)cc1 | {
"plogp": {
"source": 1.07,
"target": 2.24,
"change": 1.17
},
"qed": {
"source": 0.54,
"target": 0.85,
"change": 0.31
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.8,
"change": 0.27
},
"mutagenicity": {
... | 2 | train | seen | COc1ccc(Oc2cc(CNC(=O)CC(C)C)ccn2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:9d726e058e3e6258 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(C(=O)N2CCN(C(=O)Cn3nnnc3C[NH+]3CCCC3)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> COc1cccc(C(=O)N2CCN(C(=O)Cn3cnnn3)CC2)c1 </SMILES> | {"source_smiles": "COc1cccc(C(=O)N2CCN(C(=O)Cn3nnnc3C[NH+]3CCCC3)CC2)c1", "properties": {"plogp": {"source": -2.6, "target": -0.67, "change": 1.93}, "qed": {"source": 0.64, "target": 0.76, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.15, "target": 0.89, "change": 0.74}, "... | bbbp+plogp+qed | COc1cccc(C(=O)N2CCN(C(=O)Cn3nnnc3C[NH+]3CCCC3)CC2)c1 | COc1cccc(C(=O)N2CCN(C(=O)Cn3cnnn3)CC2)c1 | {
"plogp": {
"source": -2.6,
"target": -0.67,
"change": 1.93
},
"qed": {
"source": 0.64,
"target": 0.76,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.15,
"target": 0.89,
"change": 0.74
},
"mutagenicity": {
... | 1 | train | seen | COc1cccc(C(=O)N2CCN(C(=O)Cn3cnnn3)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(-n3ccnn3)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": -0.93, "change": 1.11}, "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": 0.85, "change": 0.32}, "mutag... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3ccnn3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -2.04,
"target": -0.93,
"change": 1.11
},
"qed": {
"source": 0.77,
"target": 0.9,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.85,
"change": 0.32
},
"mutagenicity": {
... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(-n3ccnn3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:3b90a1f47755ca00 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(=O)NCC1CN(c2ccc(-n3ccc(C=O)c3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.39, "target": -0.32, "change": 1.07}, "qed": {"source": 0.72, "target": 0.84, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.29, "target": 0.88, "change": 0.59}, "... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3ccc(C=O)c3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.39,
"target": -0.32,
"change": 1.07
},
"qed": {
"source": 0.72,
"target": 0.84,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.29,
"target": 0.88,
"change": 0.59
},
"mutagenicity": {
... | 1 | train | seen | CC(=O)NCC1CN(c2ccc(-n3ccc(C=O)c3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:6e93094aae89366d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCN(Cc2cc(NCC3C[NH+]4CCN3CC4)cc[nH+]2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CC(=O)N1CCN(Cc2cc(NCC3CCCS3(=O)=O)cc[nH+]2)CC1 </SMILES> | {"source_smiles": "CC(=O)N1CCN(Cc2cc(NCC3C[NH+]4CCN3CC4)cc[nH+]2)CC1", "properties": {"plogp": {"source": -5.77, "target": -2.79, "change": 2.98}, "qed": {"source": 0.65, "target": 0.8, "change": 0.15}, "drd2": {"source": 0.06, "target": 0.01, "change": -0.05}, "bbbp": {"source": 0.42, "target": 0.75, "change": 0.33}, ... | bbbp+plogp+qed | CC(=O)N1CCN(Cc2cc(NCC3C[NH+]4CCN3CC4)cc[nH+]2)CC1 | CC(=O)N1CCN(Cc2cc(NCC3CCCS3(=O)=O)cc[nH+]2)CC1 | {
"plogp": {
"source": -5.77,
"target": -2.79,
"change": 2.98
},
"qed": {
"source": 0.65,
"target": 0.8,
"change": 0.15
},
"drd2": {
"source": 0.06,
"target": 0.01,
"change": -0.05
},
"bbbp": {
"source": 0.42,
"target": 0.75,
"change": 0.33
},
"mutagenic... | 5 | train | seen | CC(=O)N1CCN(Cc2cc(NCC3CCCS3(=O)=O)cc[nH+]2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:f5d21a7ec0745619 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1OCCNCC(O)COc1cccc2[nH]nnc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> COc1ccccc1OCCNCC(O)COc1ccccc1 </SMILES> | {"source_smiles": "COc1ccccc1OCCNCC(O)COc1cccc2[nH]nnc12", "properties": {"plogp": {"source": -0.4, "target": 0.92, "change": 1.32}, "qed": {"source": 0.47, "target": 0.66, "change": 0.19}, "drd2": {"source": 0.12, "target": 0.46, "change": 0.34}, "bbbp": {"source": 0.44, "target": 0.65, "change": 0.21}, "mutagenicity"... | bbbp+plogp+qed | COc1ccccc1OCCNCC(O)COc1cccc2[nH]nnc12 | COc1ccccc1OCCNCC(O)COc1ccccc1 | {
"plogp": {
"source": -0.4,
"target": 0.92,
"change": 1.32
},
"qed": {
"source": 0.47,
"target": 0.66,
"change": 0.19
},
"drd2": {
"source": 0.12,
"target": 0.46,
"change": 0.34
},
"bbbp": {
"source": 0.44,
"target": 0.65,
"change": 0.21
},
"mutagenicit... | 4 | train | seen | COc1ccccc1OCCNCC(O)COc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:4bb87078b0e98bb0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(OC1CN2CCC1CC2)C(O)(CN1CCNCC1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CC(O)(C(=O)OC1CN2CCC1CC2)c1ccccc1 </SMILES> | {"source_smiles": "O=C(OC1CN2CCC1CC2)C(O)(CN1CCNCC1)c1ccccc1", "properties": {"plogp": {"source": -2.61, "target": -1.5, "change": 1.11}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.73, "target": 0.96, "change": 0.23}, "mutagen... | bbbp+plogp+qed | O=C(OC1CN2CCC1CC2)C(O)(CN1CCNCC1)c1ccccc1 | CC(O)(C(=O)OC1CN2CCC1CC2)c1ccccc1 | {
"plogp": {
"source": -2.61,
"target": -1.5,
"change": 1.11
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.73,
"target": 0.96,
"change": 0.23
},
"mutagenic... | 2 | train | seen | CC(O)(C(=O)OC1CN2CCC1CC2)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:2b92f1d99f3e78a9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)cc1 </SMILES> | {"source_smiles": "Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1", "properties": {"plogp": {"source": -2.84, "target": 1.23, "change": 4.07}, "qed": {"source": 0.72, "target": 0.89, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.8, "change": 0.26}, "mutage... | bbbp+plogp+qed | Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1 | Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)cc1 | {
"plogp": {
"source": -2.84,
"target": 1.23,
"change": 4.07
},
"qed": {
"source": 0.72,
"target": 0.89,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.8,
"change": 0.26
},
"mutagenicity": {
... | 2 | train | seen | Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)cc1 | bbbp+plogp+qed |
mumoinstruct:train:bdc84124926897cb | 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(N3CC(N)C(O)C3)nc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(C(=O)O)C3)nc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21", "properties": {"plogp": {"source": -2.2, "target": -0.58, "change": 1.62}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.13, "target": 0.39, "change": 0.26}, "mutage... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(C(=O)O)C3)nc21 | {
"plogp": {
"source": -2.2,
"target": -0.58,
"change": 1.62
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.13,
"target": 0.39,
"change": 0.26
},
"mutagenicity": {
... | 4 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(C(=O)O)C3)nc21 | bbbp+plogp+qed |
mumoinstruct:train:efd52ce2c83ac9d3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCN1CC[NH+](CCCCS)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CCCN1CC[NH+](CCCCS)CC1 </SMILES> | {"source_smiles": "C[NH+](C)CCN1CC[NH+](CCCCS)CC1", "properties": {"plogp": {"source": -5.8, "target": -2.93, "change": 2.87}, "qed": {"source": 0.35, "target": 0.48, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.05, "change": 0.03}, "bbbp": {"source": 0.33, "target": 0.58, "change": 0.25}, "mutagenicity": {"so... | bbbp+plogp+qed | C[NH+](C)CCN1CC[NH+](CCCCS)CC1 | CCCN1CC[NH+](CCCCS)CC1 | {
"plogp": {
"source": -5.8,
"target": -2.93,
"change": 2.87
},
"qed": {
"source": 0.35,
"target": 0.48,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.05,
"change": 0.03
},
"bbbp": {
"source": 0.33,
"target": 0.58,
"change": 0.25
},
"mutagenici... | 5 | train | seen | CCCN1CC[NH+](CCCCS)CC1 | bbbp+plogp+qed |
mumoinstruct:train:19a5f43ec2af97ab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Sc1nc(N)cc(=O)[nH]1)C(=O)Nc1nnc(C(F)(F)F)s1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cc1cc(C)nc(SC(C)C(=O)Nc2nnc(C(F)(F)F)s2)n1 </SMILES> | {"source_smiles": "CC(Sc1nc(N)cc(=O)[nH]1)C(=O)Nc1nnc(C(F)(F)F)s1", "properties": {"plogp": {"source": -0.94, "target": 0.67, "change": 1.61}, "qed": {"source": 0.55, "target": 0.66, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.95, "change": 0.22}, "mutage... | bbbp+plogp+qed | CC(Sc1nc(N)cc(=O)[nH]1)C(=O)Nc1nnc(C(F)(F)F)s1 | Cc1cc(C)nc(SC(C)C(=O)Nc2nnc(C(F)(F)F)s2)n1 | {
"plogp": {
"source": -0.94,
"target": 0.67,
"change": 1.61
},
"qed": {
"source": 0.55,
"target": 0.66,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.95,
"change": 0.22
},
"mutagenicity": {
... | 4 | train | seen | Cc1cc(C)nc(SC(C)C(=O)Nc2nnc(C(F)(F)F)s2)n1 | bbbp+plogp+qed |
mumoinstruct:train:d3768fa7e5d8a4b4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)c(Cl)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> Cc1ccc2c(c1)N(CC(=O)Nc1ccc(Cl)cc1C)C(=O)CO2 </SMILES> | {"source_smiles": "Cc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)c(Cl)c1", "properties": {"plogp": {"source": 0.7, "target": 2.02, "change": 1.32}, "qed": {"source": 0.7, "target": 0.93, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.96, "change": 0.39... | bbbp+plogp+qed | Cc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)c(Cl)c1 | Cc1ccc2c(c1)N(CC(=O)Nc1ccc(Cl)cc1C)C(=O)CO2 | {
"plogp": {
"source": 0.7,
"target": 2.02,
"change": 1.32
},
"qed": {
"source": 0.7,
"target": 0.93,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.96,
"change": 0.39
},
"mutagenicity": {
"... | 0 | train | seen | Cc1ccc2c(c1)N(CC(=O)Nc1ccc(Cl)cc1C)C(=O)CO2 | bbbp+plogp+qed |
mumoinstruct:train:e7861521546c41e7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccn1 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.95, "target": -20.11, "change": 1.84}, "qed": {"source": 0.35, "target": 0.66, "change": 0.31}, "drd2": {"source": 0.02, "target": 0.88, "change": 0.86}, "bbbp": {"source": 0.56, "target": 0.84, "... | bbbp+plogp+qed | CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccn1 | {
"plogp": {
"source": -21.95,
"target": -20.11,
"change": 1.84
},
"qed": {
"source": 0.35,
"target": 0.66,
"change": 0.31
},
"drd2": {
"source": 0.02,
"target": 0.88,
"change": 0.86
},
"bbbp": {
"source": 0.56,
"target": 0.84,
"change": 0.28
},
"mutagen... | 0 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccn1 | bbbp+plogp+qed |
mumoinstruct:train:2eff564a01999fe5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1cc2cc(CNCCO)sc2s1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> NS(=O)(=O)c1cc2cc(CNCC3CC3)sc2s1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1cc2cc(CNCCO)sc2s1", "properties": {"plogp": {"source": -0.95, "target": 0.11, "change": 1.06}, "qed": {"source": 0.71, "target": 0.89, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.94, "change": 0.34}, "mutagenicity": {"source"... | bbbp+plogp+qed | NS(=O)(=O)c1cc2cc(CNCCO)sc2s1 | NS(=O)(=O)c1cc2cc(CNCC3CC3)sc2s1 | {
"plogp": {
"source": -0.95,
"target": 0.11,
"change": 1.06
},
"qed": {
"source": 0.71,
"target": 0.89,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.94,
"change": 0.34
},
"mutagenicity": {
... | 4 | train | seen | NS(=O)(=O)c1cc2cc(CNCC3CC3)sc2s1 | bbbp+plogp+qed |
mumoinstruct:train:a92ed17ed4ee9dd8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1cc(C(=O)NCC(O)CO)cc2c1OCC2(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC(C)(C)c1cc(C(=O)NCCC2CC2)cc2c1OCC2(C)C </SMILES> | {"source_smiles": "CC(C)(C)c1cc(C(=O)NCC(O)CO)cc2c1OCC2(C)C", "properties": {"plogp": {"source": -0.43, "target": 1.92, "change": 2.35}, "qed": {"source": 0.79, "target": 0.9, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.95, "change": 0.28}, "mutagenicit... | bbbp+plogp+qed | CC(C)(C)c1cc(C(=O)NCC(O)CO)cc2c1OCC2(C)C | CC(C)(C)c1cc(C(=O)NCCC2CC2)cc2c1OCC2(C)C | {
"plogp": {
"source": -0.43,
"target": 1.92,
"change": 2.35
},
"qed": {
"source": 0.79,
"target": 0.9,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.95,
"change": 0.28
},
"mutagenicity":... | 5 | train | seen | CC(C)(C)c1cc(C(=O)NCCC2CC2)cc2c1OCC2(C)C | bbbp+plogp+qed |
mumoinstruct:train:fc9cb9a38e1872a2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)CC(C[NH3+])C(=O)NC1COCC1C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CC(C)CC(Cc1cccc(Br)c1)C(=O)NC1COCC1C(=O)[O-] </SMILES> | {"source_smiles": "CC(C)CC(C[NH3+])C(=O)NC1COCC1C(=O)[O-]", "properties": {"plogp": {"source": -5.0, "target": -1.28, "change": 3.72}, "qed": {"source": 0.56, "target": 0.76, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.46, "target": 0.72, "change": 0.26}, "mutagenicity": ... | bbbp+plogp+qed | CC(C)CC(C[NH3+])C(=O)NC1COCC1C(=O)[O-] | CC(C)CC(Cc1cccc(Br)c1)C(=O)NC1COCC1C(=O)[O-] | {
"plogp": {
"source": -5,
"target": -1.28,
"change": 3.72
},
"qed": {
"source": 0.56,
"target": 0.76,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.46,
"target": 0.72,
"change": 0.26
},
"mutagenicity": {
"... | 2 | train | seen | CC(C)CC(Cc1cccc(Br)c1)C(=O)NC1COCC1C(=O)[O-] | bbbp+plogp+qed |
mumoinstruct:train:8abc1d392fd240ff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[n+]1cccc(C(=O)NCC2CCCO2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> O=C(NCC1CCCO1)c1cccc(Br)c1 </SMILES> | {"source_smiles": "C[n+]1cccc(C(=O)NCC2CCCO2)c1", "properties": {"plogp": {"source": -1.03, "target": 1.07, "change": 2.1}, "qed": {"source": 0.75, "target": 0.92, "change": 0.17}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.77, "target": 1.0, "change": 0.23}, "mutagenicity": {"source... | bbbp+plogp+qed | C[n+]1cccc(C(=O)NCC2CCCO2)c1 | O=C(NCC1CCCO1)c1cccc(Br)c1 | {
"plogp": {
"source": -1.03,
"target": 1.07,
"change": 2.1
},
"qed": {
"source": 0.75,
"target": 0.92,
"change": 0.17
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.77,
"target": 1,
"change": 0.23
},
"mutagenicity": {... | 1 | train | seen | O=C(NCC1CCCO1)c1cccc(Br)c1 | bbbp+plogp+qed |
mumoinstruct:train:7cbd631d9da8a0d7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1cccs1)c1cccc(O)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> O=C(NCc1cccs1)c1ccccc1C(F)(F)F </SMILES> | {"source_smiles": "O=C(NCc1cccs1)c1cccc(O)c1O", "properties": {"plogp": {"source": 1.21, "target": 2.4, "change": 1.19}, "qed": {"source": 0.73, "target": 0.92, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.99, "change": 0.32}, "mutagenicity": {"source": 0.... | bbbp+plogp+qed | O=C(NCc1cccs1)c1cccc(O)c1O | O=C(NCc1cccs1)c1ccccc1C(F)(F)F | {
"plogp": {
"source": 1.21,
"target": 2.4,
"change": 1.19
},
"qed": {
"source": 0.73,
"target": 0.92,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.99,
"change": 0.32
},
"mutagenicity": {
... | 4 | train | seen | O=C(NCc1cccs1)c1ccccc1C(F)(F)F | bbbp+plogp+qed |
mumoinstruct:train:c2ae6afb17f5b511 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COCC[NH3+] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> COc1cccc(OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COCC[NH3+]", "properties": {"plogp": {"source": -1.44, "target": 1.44, "change": 2.88}, "qed": {"source": 0.66, "target": 0.8, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.63, "target": 0.84, "change": 0.21}, "mutagenicity... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COCC[NH3+] | COc1cccc(OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c1 | {
"plogp": {
"source": -1.44,
"target": 1.44,
"change": 2.88
},
"qed": {
"source": 0.66,
"target": 0.8,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.63,
"target": 0.84,
"change": 0.21
},
"mutagenicity": {
... | 4 | train | seen | COc1cccc(OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c1 | bbbp+plogp+qed |
mumoinstruct:train:02e2034398e8ac4b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(C)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1", "properties": {"plogp": {"source": -1.04, "target": 0.23, "change": 1.27}, "qed": {"source": 0.79, "target": 0.91, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.42, "target": 0.84, "change": 0.... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1 | CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(C)cc1 | {
"plogp": {
"source": -1.04,
"target": 0.23,
"change": 1.27
},
"qed": {
"source": 0.79,
"target": 0.91,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.42,
"target": 0.84,
"change": 0.42
},
"mutagenicity": {
... | 4 | train | seen | CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(C)cc1 | bbbp+plogp+qed |
mumoinstruct:train:47b6ac80357e5132 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(S(C)(=O)=O)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(N3CCN(S(C)(=O)=O)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.07, "target": 0.69, "change": 1.76}, "qed": {"source": 0.75, "target": 0.9, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.89, "change": 0.2}, "... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(S(C)(=O)=O)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.07,
"target": 0.69,
"change": 1.76
},
"qed": {
"source": 0.75,
"target": 0.9,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.89,
"change": 0.2
},
"mutagenicity": {
... | 2 | train | seen | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:037f2f28d63cf8a6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)C1OC(Oc2cnc(N3CCN(C4CNC(C(=O)N5CCC(F)(F)C5)C4)CC3)nc2)C(O)C(O)C1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) a... | <SMILES> O=C(C1CC(N2CCN(c3ncc(O)cn3)CC2)CN1)N1CCC(F)(F)C1 </SMILES> | {"source_smiles": "O=C(O)C1OC(Oc2cnc(N3CCN(C4CNC(C(=O)N5CCC(F)(F)C5)C4)CC3)nc2)C(O)C(O)C1O", "properties": {"plogp": {"source": -5.23, "target": -2.44, "change": 2.79}, "qed": {"source": 0.25, "target": 0.76, "change": 0.51}, "drd2": {"source": 0.06, "target": 0.39, "change": 0.33}, "bbbp": {"source": 0.28, "target": 0... | bbbp+plogp+qed | O=C(O)C1OC(Oc2cnc(N3CCN(C4CNC(C(=O)N5CCC(F)(F)C5)C4)CC3)nc2)C(O)C(O)C1O | O=C(C1CC(N2CCN(c3ncc(O)cn3)CC2)CN1)N1CCC(F)(F)C1 | {
"plogp": {
"source": -5.23,
"target": -2.44,
"change": 2.79
},
"qed": {
"source": 0.25,
"target": 0.76,
"change": 0.51
},
"drd2": {
"source": 0.06,
"target": 0.39,
"change": 0.33
},
"bbbp": {
"source": 0.28,
"target": 0.74,
"change": 0.46
},
"mutagenic... | 1 | train | seen | O=C(C1CC(N2CCN(c3ncc(O)cn3)CC2)CN1)N1CCC(F)(F)C1 | bbbp+plogp+qed |
mumoinstruct:train:2c8e12af8fd720a2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CCN(CCN2CCN(C(=O)c3ccc(F)cc3)CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> C=Cc1ccc(CN2CCC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)cc1 </SMILES> | {"source_smiles": "O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CCN(CCN2CCN(C(=O)c3ccc(F)cc3)CC2)C1", "properties": {"plogp": {"source": 0.27, "target": 1.31, "change": 1.04}, "qed": {"source": 0.49, "target": 0.71, "change": 0.22}, "drd2": {"source": 0.28, "target": 0.07, "change": -0.21}, "bbbp": {"source": 0.69, "target": 0.93,... | bbbp+plogp+qed | O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CCN(CCN2CCN(C(=O)c3ccc(F)cc3)CC2)C1 | C=Cc1ccc(CN2CCC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)cc1 | {
"plogp": {
"source": 0.27,
"target": 1.31,
"change": 1.04
},
"qed": {
"source": 0.49,
"target": 0.71,
"change": 0.22
},
"drd2": {
"source": 0.28,
"target": 0.07,
"change": -0.21
},
"bbbp": {
"source": 0.69,
"target": 0.93,
"change": 0.24
},
"mutagenici... | 4 | train | seen | C=Cc1ccc(CN2CCC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:c1e9f836fb40ff11 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1nc(S(N)(=O)=O)sc1=NC(=O)c1cccc(C(=O)O)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> Cn1nc(S(N)(=O)=O)sc1=NC(=O)c1ccccc1 </SMILES> | {"source_smiles": "Cn1nc(S(N)(=O)=O)sc1=NC(=O)c1cccc(C(=O)O)n1", "properties": {"plogp": {"source": -2.12, "target": -0.98, "change": 1.14}, "qed": {"source": 0.72, "target": 0.83, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.23, "target": 0.88, "change": 0.65}, "mutageni... | bbbp+plogp+qed | Cn1nc(S(N)(=O)=O)sc1=NC(=O)c1cccc(C(=O)O)n1 | Cn1nc(S(N)(=O)=O)sc1=NC(=O)c1ccccc1 | {
"plogp": {
"source": -2.12,
"target": -0.98,
"change": 1.14
},
"qed": {
"source": 0.72,
"target": 0.83,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.23,
"target": 0.88,
"change": 0.65
},
"mutagenicity": {
... | 4 | train | seen | Cn1nc(S(N)(=O)=O)sc1=NC(=O)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:50a2d2d66f45d675 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CC(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)=NO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(=O)NCC1CC(c2ccc(-n3ccc(C#N)c3)c(F)c2)=NO1 </SMILES> | {"source_smiles": "CC(=O)NCC1CC(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)=NO1", "properties": {"plogp": {"source": -1.38, "target": -0.36, "change": 1.02}, "qed": {"source": 0.76, "target": 0.93, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.9, "change": 0.35}, "muta... | bbbp+plogp+qed | CC(=O)NCC1CC(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)=NO1 | CC(=O)NCC1CC(c2ccc(-n3ccc(C#N)c3)c(F)c2)=NO1 | {
"plogp": {
"source": -1.38,
"target": -0.36,
"change": 1.02
},
"qed": {
"source": 0.76,
"target": 0.93,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.9,
"change": 0.35
},
"mutagenicity": {
... | 4 | train | seen | CC(=O)NCC1CC(c2ccc(-n3ccc(C#N)c3)c(F)c2)=NO1 | bbbp+plogp+qed |
mumoinstruct:train:b965da03b1a9e264 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)CC(C)(C)CNC(=O)NC1CCC([NH+](C)C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CC(O)CC(C)(C)CNC(=O)NC1CCSCC1 </SMILES> | {"source_smiles": "CC(O)CC(C)(C)CNC(=O)NC1CCC([NH+](C)C)C1", "properties": {"plogp": {"source": -3.35, "target": -0.43, "change": 2.92}, "qed": {"source": 0.56, "target": 0.72, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.52, "target": 0.9, "change": 0.38}, "mutagenicity"... | bbbp+plogp+qed | CC(O)CC(C)(C)CNC(=O)NC1CCC([NH+](C)C)C1 | CC(O)CC(C)(C)CNC(=O)NC1CCSCC1 | {
"plogp": {
"source": -3.35,
"target": -0.43,
"change": 2.92
},
"qed": {
"source": 0.56,
"target": 0.72,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.52,
"target": 0.9,
"change": 0.38
},
"mutagenicity": {
... | 1 | train | seen | CC(O)CC(C)(C)CNC(=O)NC1CCSCC1 | bbbp+plogp+qed |
mumoinstruct:train:b48beae730ab272c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CN2CCN(Cc3ccc(C(=O)N=C(N)N)cc3)CC2)c(OC)c1OC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> COc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)c(OC)c1OC </SMILES> | {"source_smiles": "COc1ccc(CN2CCN(Cc3ccc(C(=O)N=C(N)N)cc3)CC2)c(OC)c1OC", "properties": {"plogp": {"source": 0.35, "target": 2.38, "change": 2.03}, "qed": {"source": 0.47, "target": 0.66, "change": 0.19}, "drd2": {"source": 0.03, "target": 0.25, "change": 0.22}, "bbbp": {"source": 0.56, "target": 0.98, "change": 0.42},... | bbbp+plogp+qed | COc1ccc(CN2CCN(Cc3ccc(C(=O)N=C(N)N)cc3)CC2)c(OC)c1OC | COc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)c(OC)c1OC | {
"plogp": {
"source": 0.35,
"target": 2.38,
"change": 2.03
},
"qed": {
"source": 0.47,
"target": 0.66,
"change": 0.19
},
"drd2": {
"source": 0.03,
"target": 0.25,
"change": 0.22
},
"bbbp": {
"source": 0.56,
"target": 0.98,
"change": 0.42
},
"mutagenicit... | 4 | train | seen | COc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)c(OC)c1OC | bbbp+plogp+qed |
mumoinstruct:train:1a6ff5cae4c30533 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CC(=O)NC1CCC([NH+](C)C)C1)NC(=O)C1CCCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CC(CC(=O)NC1CCCC1)NC(=O)C1CCCCC1 </SMILES> | {"source_smiles": "CC(CC(=O)NC1CCC([NH+](C)C)C1)NC(=O)C1CCCCC1", "properties": {"plogp": {"source": -2.3, "target": 0.95, "change": 3.25}, "qed": {"source": 0.67, "target": 0.81, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.36, "target": 0.93, "change": 0.57}, "mutagenici... | bbbp+plogp+qed | CC(CC(=O)NC1CCC([NH+](C)C)C1)NC(=O)C1CCCCC1 | CC(CC(=O)NC1CCCC1)NC(=O)C1CCCCC1 | {
"plogp": {
"source": -2.3,
"target": 0.95,
"change": 3.25
},
"qed": {
"source": 0.67,
"target": 0.81,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.36,
"target": 0.93,
"change": 0.57
},
"mutagenicity": {
... | 2 | train | seen | CC(CC(=O)NC1CCCC1)NC(=O)C1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:4420025f20c1c25c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH2+]C1CCC(Nc2n[nH]c(=O)[nH]c2=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> O=c1[nH]nc(NC2CCC(Cl)CC2)c(=O)[nH]1 </SMILES> | {"source_smiles": "C[NH2+]C1CCC(Nc2n[nH]c(=O)[nH]c2=O)CC1", "properties": {"plogp": {"source": -3.48, "target": -0.99, "change": 2.49}, "qed": {"source": 0.51, "target": 0.66, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.33, "target": 0.82, "change": 0.49}, "mutagenicit... | bbbp+plogp+qed | C[NH2+]C1CCC(Nc2n[nH]c(=O)[nH]c2=O)CC1 | O=c1[nH]nc(NC2CCC(Cl)CC2)c(=O)[nH]1 | {
"plogp": {
"source": -3.48,
"target": -0.99,
"change": 2.49
},
"qed": {
"source": 0.51,
"target": 0.66,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.33,
"target": 0.82,
"change": 0.49
},
"mutagenicity... | 4 | train | seen | O=c1[nH]nc(NC2CCC(Cl)CC2)c(=O)[nH]1 | bbbp+plogp+qed |
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