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:31b073b8a46b39ce | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1CCCC(NC(=O)C(=O)Nc2ccc(NC(=O)C[NH+](C)C)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CCC1CCCC(NC(=O)C(=O)Nc2ccc(=O)n(CC)c2)C1 </SMILES> | {"source_smiles": "CCC1CCCC(NC(=O)C(=O)Nc2ccc(NC(=O)C[NH+](C)C)cc2)C1", "properties": {"plogp": {"source": -1.63, "target": -0.25, "change": 1.38}, "qed": {"source": 0.55, "target": 0.83, "change": 0.28}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.94, "change": 0.41}, "m... | bbbp+plogp+qed | CCC1CCCC(NC(=O)C(=O)Nc2ccc(NC(=O)C[NH+](C)C)cc2)C1 | CCC1CCCC(NC(=O)C(=O)Nc2ccc(=O)n(CC)c2)C1 | {
"plogp": {
"source": -1.63,
"target": -0.25,
"change": 1.38
},
"qed": {
"source": 0.55,
"target": 0.83,
"change": 0.28
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.94,
"change": 0.41
},
"mutagenicity": {
... | 0 | train | seen | CCC1CCCC(NC(=O)C(=O)Nc2ccc(=O)n(CC)c2)C1 | bbbp+plogp+qed |
mumoinstruct:train:ef1c45ea038a9304 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ccc(C(=O)NNc2ccc(S(N)(=O)=O)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CCc1ccc(C(=O)NNc2ccc(Cl)cc2)cc1 </SMILES> | {"source_smiles": "CCc1ccc(C(=O)NNc2ccc(S(N)(=O)=O)cc2)cc1", "properties": {"plogp": {"source": 1.07, "target": 2.72, "change": 1.65}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.92, "change": 0.2}, "mutagenicity": ... | bbbp+plogp+qed | CCc1ccc(C(=O)NNc2ccc(S(N)(=O)=O)cc2)cc1 | CCc1ccc(C(=O)NNc2ccc(Cl)cc2)cc1 | {
"plogp": {
"source": 1.07,
"target": 2.72,
"change": 1.65
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.92,
"change": 0.2
},
"mutagenicity": {
... | 0 | train | seen | CCc1ccc(C(=O)NNc2ccc(Cl)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:1eda33b91831af6f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(c1ccc(-c2cn(C)c(=O)cc2CO)cc1)C(N)C(=O)N1CCC(F)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> Cc1ccccc1-c1ccc(C(C)C(N)C(=O)N2CCC(F)C2)cc1 </SMILES> | {"source_smiles": "CC(c1ccc(-c2cn(C)c(=O)cc2CO)cc1)C(N)C(=O)N1CCC(F)C1", "properties": {"plogp": {"source": -1.22, "target": 0.86, "change": 2.08}, "qed": {"source": 0.81, "target": 0.92, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.75, "target": 0.98, "change": 0.23}, ... | bbbp+plogp+qed | CC(c1ccc(-c2cn(C)c(=O)cc2CO)cc1)C(N)C(=O)N1CCC(F)C1 | Cc1ccccc1-c1ccc(C(C)C(N)C(=O)N2CCC(F)C2)cc1 | {
"plogp": {
"source": -1.22,
"target": 0.86,
"change": 2.08
},
"qed": {
"source": 0.81,
"target": 0.92,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.75,
"target": 0.98,
"change": 0.23
},
"mutagenicity"... | 0 | train | seen | Cc1ccccc1-c1ccc(C(C)C(N)C(=O)N2CCC(F)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:56e4ed27e7110e1d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficie... | <SMILES> OC12Cc3c([nH]c4ccccc34)C3Oc4cccc5c4C31CCN(CC1CC1)C2C5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -27.99, "target": -18.7, "change": 9.29}, "qed": {"source": 0.29, "target": 0.69, "change": 0.4}, "drd2": {"source": 0.03, "target": 0.97, "change": 0.94}, "bbbp": {"sourc... | bbbp+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | OC12Cc3c([nH]c4ccccc34)C3Oc4cccc5c4C31CCN(CC1CC1)C2C5 | {
"plogp": {
"source": -27.99,
"target": -18.7,
"change": 9.29
},
"qed": {
"source": 0.29,
"target": 0.69,
"change": 0.4
},
"drd2": {
"source": 0.03,
"target": 0.97,
"change": 0.94
},
"bbbp": {
"source": 0.72,
"target": 0.99,
"change": 0.27
},
"mutagenic... | 0 | train | seen | OC12Cc3c([nH]c4ccccc34)C3Oc4cccc5c4C31CCN(CC1CC1)C2C5 | bbbp+plogp+qed |
mumoinstruct:train:0d4cd88f294d69d1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]CC1(O)CCCC1CCOc1ccccc1CO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CC(C)(C)c1ccccc1OCCC1CCCC1(O)C[NH3+] </SMILES> | {"source_smiles": "[NH3+]CC1(O)CCCC1CCOc1ccccc1CO", "properties": {"plogp": {"source": -1.88, "target": -0.59, "change": 1.29}, "qed": {"source": 0.71, "target": 0.88, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.86, "change": 0.36}, "mutagenicity": {"sourc... | bbbp+plogp+qed | [NH3+]CC1(O)CCCC1CCOc1ccccc1CO | CC(C)(C)c1ccccc1OCCC1CCCC1(O)C[NH3+] | {
"plogp": {
"source": -1.88,
"target": -0.59,
"change": 1.29
},
"qed": {
"source": 0.71,
"target": 0.88,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.86,
"change": 0.36
},
"mutagenicity": {
... | 2 | train | seen | CC(C)(C)c1ccccc1OCCC1CCCC1(O)C[NH3+] | bbbp+plogp+qed |
mumoinstruct:train:34fe314d2701f924 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]C1(CO)CCC(N2CCOC3CCCC32)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> [NH3+]C1(COc2ccccc2)CCC(N2CCOC3CCCC32)C1 </SMILES> | {"source_smiles": "[NH3+]C1(CO)CCC(N2CCOC3CCCC32)C1", "properties": {"plogp": {"source": -3.75, "target": -1.64, "change": 2.11}, "qed": {"source": 0.7, "target": 0.92, "change": 0.22}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.94, "change": 0.23}, "mutagenicity": {"s... | bbbp+plogp+qed | [NH3+]C1(CO)CCC(N2CCOC3CCCC32)C1 | [NH3+]C1(COc2ccccc2)CCC(N2CCOC3CCCC32)C1 | {
"plogp": {
"source": -3.75,
"target": -1.64,
"change": 2.11
},
"qed": {
"source": 0.7,
"target": 0.92,
"change": 0.22
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.94,
"change": 0.23
},
"mutagenicity"... | 2 | train | seen | [NH3+]C1(COc2ccccc2)CCC(N2CCOC3CCCC32)C1 | bbbp+plogp+qed |
mumoinstruct:train:d799cfd1bfddd992 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC[NH+]1CCCN(Cc2cccc(O)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> Oc1cccc(CN2CC[NH+](Cc3ccccc3)CC2)c1 </SMILES> | {"source_smiles": "OCC[NH+]1CCCN(Cc2cccc(O)c2)CC1", "properties": {"plogp": {"source": -6.51, "target": -0.72, "change": 5.79}, "qed": {"source": 0.67, "target": 0.88, "change": 0.21}, "drd2": {"source": 0.1, "target": 0.11, "change": 0.01}, "bbbp": {"source": 0.11, "target": 0.49, "change": 0.38}, "mutagenicity": {"so... | bbbp+plogp+qed | OCC[NH+]1CCCN(Cc2cccc(O)c2)CC1 | Oc1cccc(CN2CC[NH+](Cc3ccccc3)CC2)c1 | {
"plogp": {
"source": -6.51,
"target": -0.72,
"change": 5.79
},
"qed": {
"source": 0.67,
"target": 0.88,
"change": 0.21
},
"drd2": {
"source": 0.1,
"target": 0.11,
"change": 0.01
},
"bbbp": {
"source": 0.11,
"target": 0.49,
"change": 0.38
},
"mutagenici... | 2 | train | seen | Oc1cccc(CN2CC[NH+](Cc3ccccc3)CC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:032a7443710f44da | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCC(O)C[NH+]1CCC(NC2CC[NH+](C3CCCC3)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCC(NC1CC[NH+](CC(O)COC)CC1)C1CCCC1 </SMILES> | {"source_smiles": "COCC(O)C[NH+]1CCC(NC2CC[NH+](C3CCCC3)CC2)CC1", "properties": {"plogp": {"source": -5.25, "target": -2.98, "change": 2.27}, "qed": {"source": 0.46, "target": 0.61, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.09, "target": 0.42, "change": 0.33}, "mut... | bbbp+plogp+qed | COCC(O)C[NH+]1CCC(NC2CC[NH+](C3CCCC3)CC2)CC1 | CCC(NC1CC[NH+](CC(O)COC)CC1)C1CCCC1 | {
"plogp": {
"source": -5.25,
"target": -2.98,
"change": 2.27
},
"qed": {
"source": 0.46,
"target": 0.61,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.09,
"target": 0.42,
"change": 0.33
},
"mutageni... | 2 | train | seen | CCC(NC1CC[NH+](CC(O)COC)CC1)C1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:126024e9ac7497e2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]CC(O)C1CCOC2(CCOC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> Cc1ccc(CC(O)C2CCOC3(CCOC3)C2)cc1 </SMILES> | {"source_smiles": "[NH3+]CC(O)C1CCOC2(CCOC2)C1", "properties": {"plogp": {"source": -4.81, "target": -0.94, "change": 3.87}, "qed": {"source": 0.61, "target": 0.92, "change": 0.31}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.67, "target": 0.98, "change": 0.31}, "mutagenicity": {"sourc... | bbbp+plogp+qed | [NH3+]CC(O)C1CCOC2(CCOC2)C1 | Cc1ccc(CC(O)C2CCOC3(CCOC3)C2)cc1 | {
"plogp": {
"source": -4.81,
"target": -0.94,
"change": 3.87
},
"qed": {
"source": 0.61,
"target": 0.92,
"change": 0.31
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.67,
"target": 0.98,
"change": 0.31
},
"mutagenicity... | 1 | train | seen | Cc1ccc(CC(O)C2CCOC3(CCOC3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:dc22e3ba3d3662f1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cc2ccccc2o1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.22, "change": 2.38}, "qed": {"source": 0.34, "target": 0.52, "change": 0.18}, "drd2": {"source": 0.06, "target": 0.65, "change": 0.59}, "bbbp": {"source": 0.52, "target": 0.87, "cha... | bbbp+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cc2ccccc2o1 | {
"plogp": {
"source": -21.6,
"target": -19.22,
"change": 2.38
},
"qed": {
"source": 0.34,
"target": 0.52,
"change": 0.18
},
"drd2": {
"source": 0.06,
"target": 0.65,
"change": 0.59
},
"bbbp": {
"source": 0.52,
"target": 0.87,
"change": 0.35
},
"mutageni... | 4 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cc2ccccc2o1 | bbbp+plogp+qed |
mumoinstruct:train:0aa0e115bcc5b259 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc(C=NN2CCOCC2)c(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> Oc1ccc(C=NN2CCN(c3ccccc3)CC2)c(O)c1 </SMILES> | {"source_smiles": "Oc1ccc(C=NN2CCOCC2)c(O)c1", "properties": {"plogp": {"source": -0.44, "target": 0.97, "change": 1.41}, "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": 0.84, "change": 0.24}, "mutagenicity": {"source": 0.... | bbbp+plogp+qed | Oc1ccc(C=NN2CCOCC2)c(O)c1 | Oc1ccc(C=NN2CCN(c3ccccc3)CC2)c(O)c1 | {
"plogp": {
"source": -0.44,
"target": 0.97,
"change": 1.41
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.84,
"change": 0.24
},
"mutagenicity": {
... | 5 | train | seen | Oc1ccc(C=NN2CCN(c3ccccc3)CC2)c(O)c1 | bbbp+plogp+qed |
mumoinstruct:train:aa258b3cc63d2086 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C(=O)[O-])C(C)c1ccoc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only conta... | <SMILES> CC(C)NC(=O)C(C)C(C)c1ccoc1 </SMILES> | {"source_smiles": "CC(C(=O)[O-])C(C)c1ccoc1", "properties": {"plogp": {"source": -2.34, "target": -0.23, "change": 2.11}, "qed": {"source": 0.67, "target": 0.83, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.83, "change": 0.22}, "mutagenicity": {"source": 0... | bbbp+plogp+qed | CC(C(=O)[O-])C(C)c1ccoc1 | CC(C)NC(=O)C(C)C(C)c1ccoc1 | {
"plogp": {
"source": -2.34,
"target": -0.23,
"change": 2.11
},
"qed": {
"source": 0.67,
"target": 0.83,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.83,
"change": 0.22
},
"mutagenicity": {
... | 5 | train | seen | CC(C)NC(=O)C(C)C(C)c1ccoc1 | bbbp+plogp+qed |
mumoinstruct:train:4f09b13da502f45c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCN1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CCCN1CCN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1 </SMILES> | {"source_smiles": "CCCN1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)CC1", "properties": {"plogp": {"source": -4.18, "target": 0.4, "change": 4.58}, "qed": {"source": 0.76, "target": 0.9, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.03, "change": 0.03}, "bbbp": {"source": 0.67, "target": 0.94, "change": 0.27}, "mu... | bbbp+plogp+qed | CCCN1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)CC1 | CCCN1CCN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1 | {
"plogp": {
"source": -4.18,
"target": 0.4,
"change": 4.58
},
"qed": {
"source": 0.76,
"target": 0.9,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0.03,
"change": 0.03
},
"bbbp": {
"source": 0.67,
"target": 0.94,
"change": 0.27
},
"mutagenicity": ... | 2 | train | seen | CCCN1CCN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1 | bbbp+plogp+qed |
mumoinstruct:train:f5a8b94a8cc80a97 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C)CC(NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC(C)(C)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> Cc1ccc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)cc1C </SMILES> | {"source_smiles": "CC1(C)CC(NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC(C)(C)N1", "properties": {"plogp": {"source": -0.21, "target": 1.23, "change": 1.44}, "qed": {"source": 0.72, "target": 0.9, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.92, "change": 0.42}, "muta... | bbbp+plogp+qed | CC1(C)CC(NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC(C)(C)N1 | Cc1ccc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)cc1C | {
"plogp": {
"source": -0.21,
"target": 1.23,
"change": 1.44
},
"qed": {
"source": 0.72,
"target": 0.9,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.92,
"change": 0.42
},
"mutagenicity": {
... | 2 | train | seen | Cc1ccc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)cc1C | bbbp+plogp+qed |
mumoinstruct:train:7b641153030068ce | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)CCS(=O)(=O)Nc1ccc(C(=O)[O-])cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> COC(=O)CCS(=O)(=O)Nc1ccc(F)cc1 </SMILES> | {"source_smiles": "COC(=O)CCS(=O)(=O)Nc1ccc(C(=O)[O-])cc1", "properties": {"plogp": {"source": -1.31, "target": 0.65, "change": 1.96}, "qed": {"source": 0.7, "target": 0.81, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.95, "change": 0.37}, "mutagenicity": ... | bbbp+plogp+qed | COC(=O)CCS(=O)(=O)Nc1ccc(C(=O)[O-])cc1 | COC(=O)CCS(=O)(=O)Nc1ccc(F)cc1 | {
"plogp": {
"source": -1.31,
"target": 0.65,
"change": 1.96
},
"qed": {
"source": 0.7,
"target": 0.81,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.95,
"change": 0.37
},
"mutagenicity": {
... | 2 | train | seen | COC(=O)CCS(=O)(=O)Nc1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:54c6ed22820c3ff6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)COc1cccc2c(CC(C)NCC(O)c3cccc(Cl)c3)c[nH]c12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC(Cc1c[nH]c2cc(Cl)ccc12)NCC(O)c1cccc(Cl)c1 </SMILES> | {"source_smiles": "COC(=O)COc1cccc2c(CC(C)NCC(O)c3cccc(Cl)c3)c[nH]c12", "properties": {"plogp": {"source": 0.89, "target": 1.92, "change": 1.03}, "qed": {"source": 0.46, "target": 0.59, "change": 0.13}, "drd2": {"source": 0.21, "target": 0.78, "change": 0.57}, "bbbp": {"source": 0.58, "target": 0.82, "change": 0.24}, "... | bbbp+plogp+qed | COC(=O)COc1cccc2c(CC(C)NCC(O)c3cccc(Cl)c3)c[nH]c12 | CC(Cc1c[nH]c2cc(Cl)ccc12)NCC(O)c1cccc(Cl)c1 | {
"plogp": {
"source": 0.89,
"target": 1.92,
"change": 1.03
},
"qed": {
"source": 0.46,
"target": 0.59,
"change": 0.13
},
"drd2": {
"source": 0.21,
"target": 0.78,
"change": 0.57
},
"bbbp": {
"source": 0.58,
"target": 0.82,
"change": 0.24
},
"mutagenicit... | 2 | train | seen | CC(Cc1c[nH]c2cc(Cl)ccc12)NCC(O)c1cccc(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:958ffcc4d16db3cb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)Cc1cccc(C(=O)NCCc2ccc(S(C)(=O)=O)cc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CCc1cccc(C(=O)NCCc2ccc(S(C)(=O)=O)cc2)c1 </SMILES> | {"source_smiles": "C[NH+](C)Cc1cccc(C(=O)NCCc2ccc(S(C)(=O)=O)cc2)c1", "properties": {"plogp": {"source": -0.59, "target": 1.88, "change": 2.47}, "qed": {"source": 0.76, "target": 0.88, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.37, "target": 0.88, "change": 0.51}, "muta... | bbbp+plogp+qed | C[NH+](C)Cc1cccc(C(=O)NCCc2ccc(S(C)(=O)=O)cc2)c1 | CCc1cccc(C(=O)NCCc2ccc(S(C)(=O)=O)cc2)c1 | {
"plogp": {
"source": -0.59,
"target": 1.88,
"change": 2.47
},
"qed": {
"source": 0.76,
"target": 0.88,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.37,
"target": 0.88,
"change": 0.51
},
"mutagenicity": {
... | 1 | train | seen | CCc1cccc(C(=O)NCCc2ccc(S(C)(=O)=O)cc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:6022445aa25f87cd | 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-])CSc1nc2cnccc2n1CCC(F)(F)F </SMILES> | {"source_smiles": "CC[NH+](C)CCn1c(SCC(=O)[O-])nc2cnccc21", "properties": {"plogp": {"source": -3.91, "target": -0.6, "change": 3.31}, "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": 0.93, "change": 0.73}, "mutagenicity": ... | bbbp+plogp+qed | CC[NH+](C)CCn1c(SCC(=O)[O-])nc2cnccc21 | O=C([O-])CSc1nc2cnccc2n1CCC(F)(F)F | {
"plogp": {
"source": -3.91,
"target": -0.6,
"change": 3.31
},
"qed": {
"source": 0.65,
"target": 0.78,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.2,
"target": 0.93,
"change": 0.73
},
"mutagenicity": {
... | 4 | train | seen | O=C([O-])CSc1nc2cnccc2n1CCC(F)(F)F | bbbp+plogp+qed |
mumoinstruct:train:88826e42014e6b8f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(C[NH2+]CC(=O)[O-])cnn1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> CCCNC(=O)C[NH2+]Cc1cnn(C)c1C </SMILES> | {"source_smiles": "Cc1c(C[NH2+]CC(=O)[O-])cnn1C", "properties": {"plogp": {"source": -4.83, "target": -2.57, "change": 2.26}, "qed": {"source": 0.56, "target": 0.67, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.43, "target": 0.83, "change": 0.4}, "mutagenicity": {"sourc... | bbbp+plogp+qed | Cc1c(C[NH2+]CC(=O)[O-])cnn1C | CCCNC(=O)C[NH2+]Cc1cnn(C)c1C | {
"plogp": {
"source": -4.83,
"target": -2.57,
"change": 2.26
},
"qed": {
"source": 0.56,
"target": 0.67,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.43,
"target": 0.83,
"change": 0.4
},
"mutagenicity"... | 5 | train | seen | CCCNC(=O)C[NH2+]Cc1cnn(C)c1C | bbbp+plogp+qed |
mumoinstruct:train:32c57d4b4d8c26fd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C1=C(CCNC2CC[NH+](C3CC3)C2)CCOC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> Brc1ccccc1[NH+]1CCC(NCCC2=CCOCC2)C1 </SMILES> | {"source_smiles": "C1=C(CCNC2CC[NH+](C3CC3)C2)CCOC1", "properties": {"plogp": {"source": -3.89, "target": -2.09, "change": 1.8}, "qed": {"source": 0.66, "target": 0.79, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.62, "target": 0.86, "change": 0.24}, "mutagenicity": {"... | bbbp+plogp+qed | C1=C(CCNC2CC[NH+](C3CC3)C2)CCOC1 | Brc1ccccc1[NH+]1CCC(NCCC2=CCOCC2)C1 | {
"plogp": {
"source": -3.89,
"target": -2.09,
"change": 1.8
},
"qed": {
"source": 0.66,
"target": 0.79,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.62,
"target": 0.86,
"change": 0.24
},
"mutagenici... | 2 | train | seen | Brc1ccccc1[NH+]1CCC(NCCC2=CCOCC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:bf8363e69d27b645 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)nc(-c2ccncc2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contai... | <SMILES> Cc1cc(O)nc(-c2ccc(C(F)(F)F)cc2)n1 </SMILES> | {"source_smiles": "Cc1cc(O)nc(-c2ccncc2)n1", "properties": {"plogp": {"source": 0.49, "target": 1.73, "change": 1.24}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.63, "target": 0.95, "change": 0.32}, "mutagenicity": {"source": 0... | bbbp+plogp+qed | Cc1cc(O)nc(-c2ccncc2)n1 | Cc1cc(O)nc(-c2ccc(C(F)(F)F)cc2)n1 | {
"plogp": {
"source": 0.49,
"target": 1.73,
"change": 1.24
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.63,
"target": 0.95,
"change": 0.32
},
"mutagenicity"... | 5 | train | seen | Cc1cc(O)nc(-c2ccc(C(F)(F)F)cc2)n1 | bbbp+plogp+qed |
mumoinstruct:train:3efd4a11bae7404e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(=O)c1ccc(N2CC(CNC(C)=O)OC2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CC(=O)NCC1CN(c2ccc(Br)cc2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)c1ccc(N2CC(CNC(C)=O)OC2=O)cc1", "properties": {"plogp": {"source": -0.82, "target": 0.41, "change": 1.23}, "qed": {"source": 0.74, "target": 0.93, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.98, "change": 0.33}, "mutagenici... | bbbp+plogp+qed | CC(=O)NCC(=O)c1ccc(N2CC(CNC(C)=O)OC2=O)cc1 | CC(=O)NCC1CN(c2ccc(Br)cc2)C(=O)O1 | {
"plogp": {
"source": -0.82,
"target": 0.41,
"change": 1.23
},
"qed": {
"source": 0.74,
"target": 0.93,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.98,
"change": 0.33
},
"mutagenicity": {
... | 1 | train | seen | CC(=O)NCC1CN(c2ccc(Br)cc2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:739f4a273126a7d6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CCC(C)(O)C4)n3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> COc1cccc(N2CCC(Oc3ccc(C(C)NC(C)=O)cc3)C2)n1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CCC(C)(O)C4)n3)C2)cc1", "properties": {"plogp": {"source": -0.61, "target": 0.6, "change": 1.21}, "qed": {"source": 0.73, "target": 0.86, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.44, "target": 0.85, "change": 0.41... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CCC(C)(O)C4)n3)C2)cc1 | COc1cccc(N2CCC(Oc3ccc(C(C)NC(C)=O)cc3)C2)n1 | {
"plogp": {
"source": -0.61,
"target": 0.6,
"change": 1.21
},
"qed": {
"source": 0.73,
"target": 0.86,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.44,
"target": 0.85,
"change": 0.41
},
"mutagenicity"... | 0 | train | seen | COc1cccc(N2CCC(Oc3ccc(C(C)NC(C)=O)cc3)C2)n1 | bbbp+plogp+qed |
mumoinstruct:train:d463a053255b371f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(c1ccc(C(=O)[n+]2ccc[nH]2)cc1)C(N)C(=O)N1CCC(F)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(c1ccc(Br)cc1)C(N)C(=O)N1CCC(F)C1 </SMILES> | {"source_smiles": "CC(c1ccc(C(=O)[n+]2ccc[nH]2)cc1)C(N)C(=O)N1CCC(F)C1", "properties": {"plogp": {"source": -2.22, "target": -0.15, "change": 2.07}, "qed": {"source": 0.81, "target": 0.93, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.76, "target": 0.99, "change": 0.23},... | bbbp+plogp+qed | CC(c1ccc(C(=O)[n+]2ccc[nH]2)cc1)C(N)C(=O)N1CCC(F)C1 | CC(c1ccc(Br)cc1)C(N)C(=O)N1CCC(F)C1 | {
"plogp": {
"source": -2.22,
"target": -0.15,
"change": 2.07
},
"qed": {
"source": 0.81,
"target": 0.93,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.76,
"target": 0.99,
"change": 0.23
},
"mutagenicity... | 5 | train | seen | CC(c1ccc(Br)cc1)C(N)C(=O)N1CCC(F)C1 | bbbp+plogp+qed |
mumoinstruct:train:a9fcdfababe5f2bc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCSCc1cccc(NC(=O)C(=O)NC2CCC([NH+](C)C)C2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCSCc1cccc(NC(=O)C(=O)NC2CCCC2)c1 </SMILES> | {"source_smiles": "CCSCc1cccc(NC(=O)C(=O)NC2CCC([NH+](C)C)C2)c1", "properties": {"plogp": {"source": -1.82, "target": 1.65, "change": 3.47}, "qed": {"source": 0.67, "target": 0.82, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.98, "change": 0.27}, "mutageni... | bbbp+plogp+qed | CCSCc1cccc(NC(=O)C(=O)NC2CCC([NH+](C)C)C2)c1 | CCSCc1cccc(NC(=O)C(=O)NC2CCCC2)c1 | {
"plogp": {
"source": -1.82,
"target": 1.65,
"change": 3.47
},
"qed": {
"source": 0.67,
"target": 0.82,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.98,
"change": 0.27
},
"mutagenicity": {
... | 4 | train | seen | CCSCc1cccc(NC(=O)C(=O)NC2CCCC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:39631306ebe46db3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCNC(=O)C1CCN(C(=O)Nc2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> COc1ccc(CNC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "C[NH+](C)CCNC(=O)C1CCN(C(=O)Nc2ccccc2)CC1", "properties": {"plogp": {"source": -0.98, "target": 2.29, "change": 3.27}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.74, "target": 0.95, "change": 0.21}, "mutagenicit... | bbbp+plogp+qed | C[NH+](C)CCNC(=O)C1CCN(C(=O)Nc2ccccc2)CC1 | COc1ccc(CNC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1 | {
"plogp": {
"source": -0.98,
"target": 2.29,
"change": 3.27
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.74,
"target": 0.95,
"change": 0.21
},
"mutagenicity": {
... | 1 | train | seen | COc1ccc(CNC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:230cec8586c07c4f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(N)cc1NC(=O)c1ccc(N)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> Cc1ccc(N)cc1NC(=O)c1ccc(C(C)C)cc1 </SMILES> | {"source_smiles": "Cc1ccc(N)cc1NC(=O)c1ccc(N)cc1", "properties": {"plogp": {"source": 1.81, "target": 2.9, "change": 1.09}, "qed": {"source": 0.71, "target": 0.83, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.9, "change": 0.31}, "mutagenicity": {"source": ... | bbbp+plogp+qed | Cc1ccc(N)cc1NC(=O)c1ccc(N)cc1 | Cc1ccc(N)cc1NC(=O)c1ccc(C(C)C)cc1 | {
"plogp": {
"source": 1.81,
"target": 2.9,
"change": 1.09
},
"qed": {
"source": 0.71,
"target": 0.83,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.9,
"change": 0.31
},
"mutagenicity": {
"... | 5 | train | seen | Cc1ccc(N)cc1NC(=O)c1ccc(C(C)C)cc1 | bbbp+plogp+qed |
mumoinstruct:train:56bf01f95c30e95e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(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) and ... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.37, "target": 0.77, "change": 1.14}, "qed": {"source": 0.42, "target": 0.53, "change": 0.11}, "drd2": {"source": 0.1, "target": 0.35, "change": 0.25}, "bbbp": {"source": 0.54, "target": 0.75, ... | bbbp+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.37,
"target": 0.77,
"change": 1.14
},
"qed": {
"source": 0.42,
"target": 0.53,
"change": 0.11
},
"drd2": {
"source": 0.1,
"target": 0.35,
"change": 0.25
},
"bbbp": {
"source": 0.54,
"target": 0.75,
"change": 0.21
},
"mutagenicit... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:2b61be2bd4bb8fc7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CCNC(=O)Nc1ncnn1C)[NH+](C)Cc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CC(CCNC(=O)Nc1ncnn1C)C1CN(c2ccccc2)C1 </SMILES> | {"source_smiles": "CC(CCNC(=O)Nc1ncnn1C)[NH+](C)Cc1ccccc1", "properties": {"plogp": {"source": -2.47, "target": -0.16, "change": 2.31}, "qed": {"source": 0.69, "target": 0.85, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.98, "change": 0.29}, "mutagenicity"... | bbbp+plogp+qed | CC(CCNC(=O)Nc1ncnn1C)[NH+](C)Cc1ccccc1 | CC(CCNC(=O)Nc1ncnn1C)C1CN(c2ccccc2)C1 | {
"plogp": {
"source": -2.47,
"target": -0.16,
"change": 2.31
},
"qed": {
"source": 0.69,
"target": 0.85,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.98,
"change": 0.29
},
"mutagenicity": {
... | 0 | train | seen | CC(CCNC(=O)Nc1ncnn1C)C1CN(c2ccccc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:914e214b176fa69e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc2[nH+]c(CNC(=O)NC(CO)CO)cn12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> Cc1cccc2[nH+]c(CNC(=O)Nc3cccc(Br)c3)cn12 </SMILES> | {"source_smiles": "Cc1cccc2[nH+]c(CNC(=O)NC(CO)CO)cn12", "properties": {"plogp": {"source": -2.87, "target": 0.43, "change": 3.3}, "qed": {"source": 0.58, "target": 0.74, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.45, "target": 0.92, "change": 0.47}, "mutagenicity": {"s... | bbbp+plogp+qed | Cc1cccc2[nH+]c(CNC(=O)NC(CO)CO)cn12 | Cc1cccc2[nH+]c(CNC(=O)Nc3cccc(Br)c3)cn12 | {
"plogp": {
"source": -2.87,
"target": 0.43,
"change": 3.3
},
"qed": {
"source": 0.58,
"target": 0.74,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.45,
"target": 0.92,
"change": 0.47
},
"mutagenicity": {
... | 5 | train | seen | Cc1cccc2[nH+]c(CNC(=O)Nc3cccc(Br)c3)cn12 | bbbp+plogp+qed |
mumoinstruct:train:2322ecec3f3b778f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1cc2c(cc1C=CC(=O)NCC(C)(C)[NH+](C)C)OC(C)C2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCNC(=O)C=Cc1cc2c(cc1OCC)CC(C)O2 </SMILES> | {"source_smiles": "CCOc1cc2c(cc1C=CC(=O)NCC(C)(C)[NH+](C)C)OC(C)C2", "properties": {"plogp": {"source": -1.42, "target": 0.48, "change": 1.9}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.96, "change": 0.37}, "muta... | bbbp+plogp+qed | CCOc1cc2c(cc1C=CC(=O)NCC(C)(C)[NH+](C)C)OC(C)C2 | CCNC(=O)C=Cc1cc2c(cc1OCC)CC(C)O2 | {
"plogp": {
"source": -1.42,
"target": 0.48,
"change": 1.9
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.96,
"change": 0.37
},
"mutagenicity":... | 1 | train | seen | CCNC(=O)C=Cc1cc2c(cc1OCC)CC(C)O2 | bbbp+plogp+qed |
mumoinstruct:train:eb0164a63d32b471 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccccc1CC(C)NC(=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> Cc1ccccc1CC(C)NC(=O)NC1CCCC1 </SMILES> | {"source_smiles": "Cc1ccccc1CC(C)NC(=O)NC1CCC([NH+](C)C)C1", "properties": {"plogp": {"source": -1.79, "target": 1.53, "change": 3.32}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.03, "target": 0.01, "change": -0.02}, "bbbp": {"source": 0.74, "target": 0.99, "change": 0.25}, "mutagenic... | bbbp+plogp+qed | Cc1ccccc1CC(C)NC(=O)NC1CCC([NH+](C)C)C1 | Cc1ccccc1CC(C)NC(=O)NC1CCCC1 | {
"plogp": {
"source": -1.79,
"target": 1.53,
"change": 3.32
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0.03,
"target": 0.01,
"change": -0.02
},
"bbbp": {
"source": 0.74,
"target": 0.99,
"change": 0.25
},
"mutagenic... | 5 | train | seen | Cc1ccccc1CC(C)NC(=O)NC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:904b8385e29cbca6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1OC)C(c1ccc(S(N)(=O)=O)cc1)N(S(N)(=O)=O)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> COc1cc2c(cc1OC)C(c1ccc(Br)cc1)N(S(N)(=O)=O)CC2 </SMILES> | {"source_smiles": "COc1cc2c(cc1OC)C(c1ccc(S(N)(=O)=O)cc1)N(S(N)(=O)=O)CC2", "properties": {"plogp": {"source": -0.96, "target": 0.62, "change": 1.58}, "qed": {"source": 0.71, "target": 0.81, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.67, "target": 0.89, "change": 0.22}... | bbbp+plogp+qed | COc1cc2c(cc1OC)C(c1ccc(S(N)(=O)=O)cc1)N(S(N)(=O)=O)CC2 | COc1cc2c(cc1OC)C(c1ccc(Br)cc1)N(S(N)(=O)=O)CC2 | {
"plogp": {
"source": -0.96,
"target": 0.62,
"change": 1.58
},
"qed": {
"source": 0.71,
"target": 0.81,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.67,
"target": 0.89,
"change": 0.22
},
"mutagenicity":... | 5 | train | seen | COc1cc2c(cc1OC)C(c1ccc(Br)cc1)N(S(N)(=O)=O)CC2 | bbbp+plogp+qed |
mumoinstruct:train:5d29e66ba5acf22c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc2ncc(C(=O)NC3CC[NH+](CCS(C)(=O)=O)CC3)n2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1ccc2ncc(C(=O)NC3CCCCC3)n2c1 </SMILES> | {"source_smiles": "Cc1ccc2ncc(C(=O)NC3CC[NH+](CCS(C)(=O)=O)CC3)n2c1", "properties": {"plogp": {"source": -2.71, "target": 1.34, "change": 4.05}, "qed": {"source": 0.75, "target": 0.9, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.52, "target": 0.96, "change": 0.44}, "mutag... | bbbp+plogp+qed | Cc1ccc2ncc(C(=O)NC3CC[NH+](CCS(C)(=O)=O)CC3)n2c1 | Cc1ccc2ncc(C(=O)NC3CCCCC3)n2c1 | {
"plogp": {
"source": -2.71,
"target": 1.34,
"change": 4.05
},
"qed": {
"source": 0.75,
"target": 0.9,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.52,
"target": 0.96,
"change": 0.44
},
"mutagenicity": {
... | 1 | train | seen | Cc1ccc2ncc(C(=O)NC3CCCCC3)n2c1 | bbbp+plogp+qed |
mumoinstruct:train:af8baf30c27bc5af | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C[NH+]1CCCN(C(=O)C2CC(=O)N(CCc3ccccc3)C2)CC1)N1CCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> O=C1CC(C(=O)N2CCCC(O)C2)CN1CCc1ccccc1 </SMILES> | {"source_smiles": "O=C(C[NH+]1CCCN(C(=O)C2CC(=O)N(CCc3ccccc3)C2)CC1)N1CCCC1", "properties": {"plogp": {"source": -6.15, "target": -0.51, "change": 5.64}, "qed": {"source": 0.69, "target": 0.9, "change": 0.21}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.23, "target": 0.93, "change": 0... | bbbp+plogp+qed | O=C(C[NH+]1CCCN(C(=O)C2CC(=O)N(CCc3ccccc3)C2)CC1)N1CCCC1 | O=C1CC(C(=O)N2CCCC(O)C2)CN1CCc1ccccc1 | {
"plogp": {
"source": -6.15,
"target": -0.51,
"change": 5.64
},
"qed": {
"source": 0.69,
"target": 0.9,
"change": 0.21
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.23,
"target": 0.93,
"change": 0.7
},
"mutagenicity"... | 4 | train | seen | O=C1CC(C(=O)N2CCCC(O)C2)CN1CCc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:522fb68461579f5e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CN(C)C1CCC2C3CCc4cc(O)ccc4C3CCC21C </SMILES> | {"source_smiles": "CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O", "properties": {"plogp": {"source": -0.73, "target": 0.44, "change": 1.17}, "qed": {"source": 0.69, "target": 0.84, "change": 0.15}, "drd2": {"source": 0.2, "target": 0.49, "change": 0.29}, "bbbp": {"source": 0.59, "target": 0.97, "change": 0.38}, "mutagenicity": {"... | bbbp+plogp+qed | CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O | CN(C)C1CCC2C3CCc4cc(O)ccc4C3CCC21C | {
"plogp": {
"source": -0.73,
"target": 0.44,
"change": 1.17
},
"qed": {
"source": 0.69,
"target": 0.84,
"change": 0.15
},
"drd2": {
"source": 0.2,
"target": 0.49,
"change": 0.29
},
"bbbp": {
"source": 0.59,
"target": 0.97,
"change": 0.38
},
"mutagenicit... | 1 | train | seen | CN(C)C1CCC2C3CCc4cc(O)ccc4C3CCC21C | bbbp+plogp+qed |
mumoinstruct:train:63361ddeed62075c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.0, "target": 1.27, "change": 1.27}, "qed": {"source": 0.41, "target": 0.57, "change": 0.16}, "drd2": {"source": 0.1, "target": 0.46, "change": 0.36}, "bbbp": {"source": 0.51, "target": 0.8, "... | bbbp+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0,
"target": 1.27,
"change": 1.27
},
"qed": {
"source": 0.41,
"target": 0.57,
"change": 0.16
},
"drd2": {
"source": 0.1,
"target": 0.46,
"change": 0.36
},
"bbbp": {
"source": 0.51,
"target": 0.8,
"change": 0.29
},
"mutagenicity": {... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:e18e237910373ea2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(COC(=O)c1ccccc1)Nc1ccc(Cl)cn1 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)c1", "properties": {"plogp": {"source": 0.65, "target": 1.86, "change": 1.21}, "qed": {"source": 0.73, "target": 0.88, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.96, "change": 0.27}, "mutagen... | bbbp+plogp+qed | CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)c1 | O=C(COC(=O)c1ccccc1)Nc1ccc(Cl)cn1 | {
"plogp": {
"source": 0.65,
"target": 1.86,
"change": 1.21
},
"qed": {
"source": 0.73,
"target": 0.88,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.96,
"change": 0.27
},
"mutagenicity": {
... | 4 | train | seen | O=C(COC(=O)c1ccccc1)Nc1ccc(Cl)cn1 | bbbp+plogp+qed |
mumoinstruct:train:df831aa3cd749696 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1CN(C(=O)N2CCC(C(=O)NCC[NH+]3CCCC3)CC2)c2ccccc2O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CCCNC(=O)C1CCN(C(=O)N2CC(C)Oc3ccccc32)CC1 </SMILES> | {"source_smiles": "CCC1CN(C(=O)N2CCC(C(=O)NCC[NH+]3CCCC3)CC2)c2ccccc2O1", "properties": {"plogp": {"source": -1.67, "target": 0.68, "change": 2.35}, "qed": {"source": 0.76, "target": 0.92, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.55, "target": 0.98, "change": 0.43}... | bbbp+plogp+qed | CCC1CN(C(=O)N2CCC(C(=O)NCC[NH+]3CCCC3)CC2)c2ccccc2O1 | CCCNC(=O)C1CCN(C(=O)N2CC(C)Oc3ccccc32)CC1 | {
"plogp": {
"source": -1.67,
"target": 0.68,
"change": 2.35
},
"qed": {
"source": 0.76,
"target": 0.92,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.55,
"target": 0.98,
"change": 0.43
},
"mutagenicity... | 4 | train | seen | CCCNC(=O)C1CCN(C(=O)N2CC(C)Oc3ccccc32)CC1 | bbbp+plogp+qed |
mumoinstruct:train:e3b2bb3949ff1406 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C)CCC(C[NH+]2CCCC2)C1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> CCC1(CC)CC[NH+](CC2CCC(C)(C)C2O)CC1 </SMILES> | {"source_smiles": "CC1(C)CCC(C[NH+]2CCCC2)C1O", "properties": {"plogp": {"source": -4.03, "target": -2.34, "change": 1.69}, "qed": {"source": 0.66, "target": 0.8, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.29, "target": 0.69, "change": 0.4}, "mutagenicity": {"source":... | bbbp+plogp+qed | CC1(C)CCC(C[NH+]2CCCC2)C1O | CCC1(CC)CC[NH+](CC2CCC(C)(C)C2O)CC1 | {
"plogp": {
"source": -4.03,
"target": -2.34,
"change": 1.69
},
"qed": {
"source": 0.66,
"target": 0.8,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.29,
"target": 0.69,
"change": 0.4
},
"mutagenicity":... | 5 | train | seen | CCC1(CC)CC[NH+](CC2CCC(C)(C)C2O)CC1 | bbbp+plogp+qed |
mumoinstruct:train:cb99b55aa1907f01 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (pena... | <SMILES> Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.42, "change": 9.39}, "qed": {"source": 0.26, "target": 0.47, "change": 0.21}, "drd2": {"source": 0.04, "target": 0.98, "change": 0.94}, "bbbp": {"source": 0.... | bbbp+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.42,
"change": 9.39
},
"qed": {
"source": 0.26,
"target": 0.47,
"change": 0.21
},
"drd2": {
"source": 0.04,
"target": 0.98,
"change": 0.94
},
"bbbp": {
"source": 0.57,
"target": 0.95,
"change": 0.38
},
"mutagen... | 4 | train | seen | Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+plogp+qed |
mumoinstruct:train:fd9c1a458bfc9ba8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)c1cc(CNC(=O)c2ccc(=O)[nH]n2)ccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CN(C)c1cc(CNC(=O)c2cc(Cl)ccn2)ccn1 </SMILES> | {"source_smiles": "CN(C)c1cc(CNC(=O)c2ccc(=O)[nH]n2)ccn1", "properties": {"plogp": {"source": -0.6, "target": 0.97, "change": 1.57}, "qed": {"source": 0.83, "target": 0.94, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.96, "change": 0.23}, "mutagenicity": {... | bbbp+plogp+qed | CN(C)c1cc(CNC(=O)c2ccc(=O)[nH]n2)ccn1 | CN(C)c1cc(CNC(=O)c2cc(Cl)ccn2)ccn1 | {
"plogp": {
"source": -0.6,
"target": 0.97,
"change": 1.57
},
"qed": {
"source": 0.83,
"target": 0.94,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.96,
"change": 0.23
},
"mutagenicity": {
... | 4 | train | seen | CN(C)c1cc(CNC(=O)c2cc(Cl)ccn2)ccn1 | bbbp+plogp+qed |
mumoinstruct:train:c4688d2cfce1e2a0 | 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(-n3nccn3)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": -0.98, "change": 1.06}, "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": 0.82, "change": 0.29}, "mutag... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3nccn3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -2.04,
"target": -0.98,
"change": 1.06
},
"qed": {
"source": 0.77,
"target": 0.9,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.82,
"change": 0.29
},
"mutagenicity": {
... | 0 | train | seen | CC(=O)NCC1CN(c2ccc(-n3nccn3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:bcf7e1aa1cbc8bb1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> O=C(NC1CCCC1)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)C1", "properties": {"plogp": {"source": -1.22, "target": 2.07, "change": 3.29}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.63, "target": 0.96, "change": 0.33... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)C1 | O=C(NC1CCCC1)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O | {
"plogp": {
"source": -1.22,
"target": 2.07,
"change": 3.29
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.63,
"target": 0.96,
"change": 0.33
},
"mutagenicity": {
... | 1 | train | seen | O=C(NC1CCCC1)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O | bbbp+plogp+qed |
mumoinstruct:train:b547a50017a206e6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1c(O)nc(NCCO)nc1-c1cccnc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> CCCNc1nc(O)c(C#N)c(-c2cccnc2)n1 </SMILES> | {"source_smiles": "N#Cc1c(O)nc(NCCO)nc1-c1cccnc1", "properties": {"plogp": {"source": -0.61, "target": 0.47, "change": 1.08}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.12, "target": 0.38, "change": 0.26}, "mutagenicity": {"source... | bbbp+plogp+qed | N#Cc1c(O)nc(NCCO)nc1-c1cccnc1 | CCCNc1nc(O)c(C#N)c(-c2cccnc2)n1 | {
"plogp": {
"source": -0.61,
"target": 0.47,
"change": 1.08
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.12,
"target": 0.38,
"change": 0.26
},
"mutagenicity": {
... | 1 | train | seen | CCCNc1nc(O)c(C#N)c(-c2cccnc2)n1 | 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> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.51, "change": 2.09}, "qed": {"source": 0.34, "target": 0.67, "change": 0.33}, "drd2": {"source": 0.06, "target": 0.67, "change": 0.61}, "bbbp": {"source": 0.52, "target": 0.82, "cha... | bbbp+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 | {
"plogp": {
"source": -21.6,
"target": -19.51,
"change": 2.09
},
"qed": {
"source": 0.34,
"target": 0.67,
"change": 0.33
},
"drd2": {
"source": 0.06,
"target": 0.67,
"change": 0.61
},
"bbbp": {
"source": 0.52,
"target": 0.82,
"change": 0.3
},
"mutagenic... | 2 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:bf0a1ceb87975b6b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(NC(=O)NCc2ccc(C[NH+](C)C)cc2)c(OC)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COc1ccc(NC(=O)NCc2ccc3c(c2)OCO3)c(OC)c1 </SMILES> | {"source_smiles": "COc1ccc(NC(=O)NCc2ccc(C[NH+](C)C)cc2)c(OC)c1", "properties": {"plogp": {"source": 0.14, "target": 1.75, "change": 1.61}, "qed": {"source": 0.72, "target": 0.88, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.44, "target": 0.95, "change": 0.51}, "mutagenic... | bbbp+plogp+qed | COc1ccc(NC(=O)NCc2ccc(C[NH+](C)C)cc2)c(OC)c1 | COc1ccc(NC(=O)NCc2ccc3c(c2)OCO3)c(OC)c1 | {
"plogp": {
"source": 0.14,
"target": 1.75,
"change": 1.61
},
"qed": {
"source": 0.72,
"target": 0.88,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.44,
"target": 0.95,
"change": 0.51
},
"mutagenicity": {
... | 4 | train | seen | COc1ccc(NC(=O)NCc2ccc3c(c2)OCO3)c(OC)c1 | bbbp+plogp+qed |
mumoinstruct:train:0990eb34f6b0a954 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1ccco1)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(NCc1ccco1)c1cccc(Cl)c1Cl </SMILES> | {"source_smiles": "O=C(NCc1ccco1)c1cccc(O)c1O", "properties": {"plogp": {"source": 0.9, "target": 2.35, "change": 1.45}, "qed": {"source": 0.7, "target": 0.93, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.9, "change": 0.39}, "mutagenicity": {"source": 0.33... | bbbp+plogp+qed | O=C(NCc1ccco1)c1cccc(O)c1O | O=C(NCc1ccco1)c1cccc(Cl)c1Cl | {
"plogp": {
"source": 0.9,
"target": 2.35,
"change": 1.45
},
"qed": {
"source": 0.7,
"target": 0.93,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.9,
"change": 0.39
},
"mutagenicity": {
"s... | 0 | train | seen | O=C(NCc1ccco1)c1cccc(Cl)c1Cl | bbbp+plogp+qed |
mumoinstruct:train:4cded0adde2cab99 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(CC(=O)NC1CCC([NH+](C)C)C1)c1c(F)cccc1F </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(=O)NC(CC(=O)NC1CC1)c1c(F)cccc1F </SMILES> | {"source_smiles": "CC(=O)NC(CC(=O)NC1CCC([NH+](C)C)C1)c1c(F)cccc1F", "properties": {"plogp": {"source": -2.44, "target": 0.17, "change": 2.61}, "qed": {"source": 0.7, "target": 0.87, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.98, "change": 0.37}, "mutage... | bbbp+plogp+qed | CC(=O)NC(CC(=O)NC1CCC([NH+](C)C)C1)c1c(F)cccc1F | CC(=O)NC(CC(=O)NC1CC1)c1c(F)cccc1F | {
"plogp": {
"source": -2.44,
"target": 0.17,
"change": 2.61
},
"qed": {
"source": 0.7,
"target": 0.87,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.98,
"change": 0.37
},
"mutagenicity": {
... | 2 | train | seen | CC(=O)NC(CC(=O)NC1CC1)c1c(F)cccc1F | bbbp+plogp+qed |
mumoinstruct:train:8325dfa03ebc81c1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and... | <SMILES> Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5", "properties": {"plogp": {"source": -20.34, "target": -18.82, "change": 1.52}, "qed": {"source": 0.16, "target": 0.58, "change": 0.42}, "drd2": {"source": 0.43, "target": 0.91, "change": 0.48}, "bbbp": {"source": 0.58, "target": 0... | bbbp+plogp+qed | N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -20.34,
"target": -18.82,
"change": 1.52
},
"qed": {
"source": 0.16,
"target": 0.58,
"change": 0.42
},
"drd2": {
"source": 0.43,
"target": 0.91,
"change": 0.48
},
"bbbp": {
"source": 0.58,
"target": 0.95,
"change": 0.37
},
"mutagen... | 5 | train | seen | Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+plogp+qed |
mumoinstruct:train:a762749c4557b97c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC(C)C[NH+](CCCNC(=O)CN2C(=O)C(c3ccccc3)Oc3cccnc32)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CC(C)CCNC(=O)CN1C(=O)C(c2ccccc2)Oc2cccnc21 </SMILES> | {"source_smiles": "CC1CC(C)C[NH+](CCCNC(=O)CN2C(=O)C(c3ccccc3)Oc3cccnc32)C1", "properties": {"plogp": {"source": -1.98, "target": 0.62, "change": 2.6}, "qed": {"source": 0.65, "target": 0.87, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.96, "change": 0.3},... | bbbp+plogp+qed | CC1CC(C)C[NH+](CCCNC(=O)CN2C(=O)C(c3ccccc3)Oc3cccnc32)C1 | CC(C)CCNC(=O)CN1C(=O)C(c2ccccc2)Oc2cccnc21 | {
"plogp": {
"source": -1.98,
"target": 0.62,
"change": 2.6
},
"qed": {
"source": 0.65,
"target": 0.87,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.96,
"change": 0.3
},
"mutagenicity": {
... | 5 | train | seen | CC(C)CCNC(=O)CN1C(=O)C(c2ccccc2)Oc2cccnc21 | bbbp+plogp+qed |
mumoinstruct:train:a24b8495b60433de | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(NC(=O)NCC(c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> COc1ccc(NC(=O)NCC(c2ccc3c(c2)CCN3C)N2CCOCC2)cc1 </SMILES> | {"source_smiles": "COc1cccc(NC(=O)NCC(c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)c1", "properties": {"plogp": {"source": -1.22, "target": 0.87, "change": 2.09}, "qed": {"source": 0.66, "target": 0.77, "change": 0.11}, "drd2": {"source": 0.03, "target": 0.02, "change": -0.01}, "bbbp": {"source": 0.65, "target": 0.9, "change": 0.2... | bbbp+plogp+qed | COc1cccc(NC(=O)NCC(c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)c1 | COc1ccc(NC(=O)NCC(c2ccc3c(c2)CCN3C)N2CCOCC2)cc1 | {
"plogp": {
"source": -1.22,
"target": 0.87,
"change": 2.09
},
"qed": {
"source": 0.66,
"target": 0.77,
"change": 0.11
},
"drd2": {
"source": 0.03,
"target": 0.02,
"change": -0.01
},
"bbbp": {
"source": 0.65,
"target": 0.9,
"change": 0.25
},
"mutagenici... | 1 | train | seen | COc1ccc(NC(=O)NCC(c2ccc3c(c2)CCN3C)N2CCOCC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:5c4d169b4dd5e282 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NCC1CCCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cc1ccc(OCC(=O)NCC2CCCO2)c(C)c1 </SMILES> | {"source_smiles": "Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NCC1CCCO1", "properties": {"plogp": {"source": -0.57, "target": 0.73, "change": 1.3}, "qed": {"source": 0.73, "target": 0.88, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.75, "target": 0.99, "change": 0.24}, "mutagenic... | bbbp+plogp+qed | Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NCC1CCCO1 | Cc1ccc(OCC(=O)NCC2CCCO2)c(C)c1 | {
"plogp": {
"source": -0.57,
"target": 0.73,
"change": 1.3
},
"qed": {
"source": 0.73,
"target": 0.88,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.75,
"target": 0.99,
"change": 0.24
},
"mutagenicity": {
... | 4 | train | seen | Cc1ccc(OCC(=O)NCC2CCCO2)c(C)c1 | bbbp+plogp+qed |
mumoinstruct:train:524a2ce6acf7689b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.33, "target": 0.78, "change": 1.11}, "qed": {"source": 0.18, "target": 0.55, "change": 0.37}, "drd2": {"source": 0.02, "target": 0.32, "change": 0.3}, "bbbp": {"source": 0.15, "target": 0.7, "cha... | bbbp+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.33,
"target": 0.78,
"change": 1.11
},
"qed": {
"source": 0.18,
"target": 0.55,
"change": 0.37
},
"drd2": {
"source": 0.02,
"target": 0.32,
"change": 0.3
},
"bbbp": {
"source": 0.15,
"target": 0.7,
"change": 0.55
},
"mutagenicity... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:f7acce924707beef | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1Sc2ccc(C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)cc2NC1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CCc1ccc(NC(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1 </SMILES> | {"source_smiles": "CC1Sc2ccc(C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)cc2NC1=O", "properties": {"plogp": {"source": 0.44, "target": 1.85, "change": 1.41}, "qed": {"source": 0.57, "target": 0.9, "change": 0.33}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.44, "target": 0.88, "change": 0.44}, "mutage... | bbbp+plogp+qed | CC1Sc2ccc(C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)cc2NC1=O | CCc1ccc(NC(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1 | {
"plogp": {
"source": 0.44,
"target": 1.85,
"change": 1.41
},
"qed": {
"source": 0.57,
"target": 0.9,
"change": 0.33
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.44,
"target": 0.88,
"change": 0.44
},
"mutagenicity": {
... | 0 | train | seen | CCc1ccc(NC(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1 | bbbp+plogp+qed |
mumoinstruct:train:dbcca489e5e63007 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C)N=C(N)N=C(N)N1c1cccc(C(=O)O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CC1(C)N=C(N)N=C(N)N1c1cccc(Cc2ccccc2)c1 </SMILES> | {"source_smiles": "CC1(C)N=C(N)N=C(N)N1c1cccc(C(=O)O)c1", "properties": {"plogp": {"source": -0.6, "target": 0.93, "change": 1.53}, "qed": {"source": 0.72, "target": 0.91, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.92, "change": 0.43}, "mutagenicity": {"... | bbbp+plogp+qed | CC1(C)N=C(N)N=C(N)N1c1cccc(C(=O)O)c1 | CC1(C)N=C(N)N=C(N)N1c1cccc(Cc2ccccc2)c1 | {
"plogp": {
"source": -0.6,
"target": 0.93,
"change": 1.53
},
"qed": {
"source": 0.72,
"target": 0.91,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.92,
"change": 0.43
},
"mutagenicity": {
... | 1 | train | seen | CC1(C)N=C(N)N=C(N)N1c1cccc(Cc2ccccc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:a8accd99a15d557b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1[nH+]cn(CC(C)[NH2+]C2CCN(C)C2=O)c1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> Cc1ccc(N2CCCC([NH2+]C(C)Cn3c[nH+]c(C)c3C)C2=O)cc1 </SMILES> | {"source_smiles": "Cc1[nH+]cn(CC(C)[NH2+]C2CCN(C)C2=O)c1C", "properties": {"plogp": {"source": -5.16, "target": -2.5, "change": 2.66}, "qed": {"source": 0.74, "target": 0.88, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.73, "change": 0.35}, "mutagenicity... | bbbp+plogp+qed | Cc1[nH+]cn(CC(C)[NH2+]C2CCN(C)C2=O)c1C | Cc1ccc(N2CCCC([NH2+]C(C)Cn3c[nH+]c(C)c3C)C2=O)cc1 | {
"plogp": {
"source": -5.16,
"target": -2.5,
"change": 2.66
},
"qed": {
"source": 0.74,
"target": 0.88,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.73,
"change": 0.35
},
"mutagenicity"... | 0 | train | seen | Cc1ccc(N2CCCC([NH2+]C(C)Cn3c[nH+]c(C)c3C)C2=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:59b410b9b812702e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCNC(=O)C1CCCN(C(=O)Nc2cccs2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> COc1ccccc1NC(=O)C1CCCN(C(=O)Nc2cccs2)C1 </SMILES> | {"source_smiles": "C[NH+](C)CCNC(=O)C1CCCN(C(=O)Nc2cccs2)C1", "properties": {"plogp": {"source": -2.09, "target": 1.59, "change": 3.68}, "qed": {"source": 0.73, "target": 0.88, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.98, "change": 0.25}, "mutagenicity... | bbbp+plogp+qed | C[NH+](C)CCNC(=O)C1CCCN(C(=O)Nc2cccs2)C1 | COc1ccccc1NC(=O)C1CCCN(C(=O)Nc2cccs2)C1 | {
"plogp": {
"source": -2.09,
"target": 1.59,
"change": 3.68
},
"qed": {
"source": 0.73,
"target": 0.88,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.98,
"change": 0.25
},
"mutagenicity": {
... | 5 | train | seen | COc1ccccc1NC(=O)C1CCCN(C(=O)Nc2cccs2)C1 | bbbp+plogp+qed |
mumoinstruct:train:1571c9a298e9bd6e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CSc1ccc(NC(=O)C(C)[NH+](C)CC[NH+]2CCCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CSc1ccc(NC(=O)C(C)[NH+](C)CCc2ccc(C)cc2)cc1 </SMILES> | {"source_smiles": "CSc1ccc(NC(=O)C(C)[NH+](C)CC[NH+]2CCCC2)cc1", "properties": {"plogp": {"source": -3.91, "target": -0.17, "change": 3.74}, "qed": {"source": 0.61, "target": 0.76, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.43, "target": 0.63, "change": 0.2}, "mutagenic... | bbbp+plogp+qed | CSc1ccc(NC(=O)C(C)[NH+](C)CC[NH+]2CCCC2)cc1 | CSc1ccc(NC(=O)C(C)[NH+](C)CCc2ccc(C)cc2)cc1 | {
"plogp": {
"source": -3.91,
"target": -0.17,
"change": 3.74
},
"qed": {
"source": 0.61,
"target": 0.76,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.43,
"target": 0.63,
"change": 0.2
},
"mutagenicity": {
... | 2 | train | seen | CSc1ccc(NC(=O)C(C)[NH+](C)CCc2ccc(C)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:25959e3df6966cde | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC1CN(c2nccc(N3CCC(Oc4ccc(C(C)NC(C)=O)cc4)C3)c2F)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3cc(C(F)(F)F)ccn3)C2)cc1 </SMILES> | {"source_smiles": "COC1CN(c2nccc(N3CCC(Oc4ccc(C(C)NC(C)=O)cc4)C3)c2F)C1", "properties": {"plogp": {"source": 0.07, "target": 1.19, "change": 1.12}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.66, "target": 0.91, "change": 0.25},... | bbbp+plogp+qed | COC1CN(c2nccc(N3CCC(Oc4ccc(C(C)NC(C)=O)cc4)C3)c2F)C1 | CC(=O)NC(C)c1ccc(OC2CCN(c3cc(C(F)(F)F)ccn3)C2)cc1 | {
"plogp": {
"source": 0.07,
"target": 1.19,
"change": 1.12
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.66,
"target": 0.91,
"change": 0.25
},
"mutagenicity"... | 0 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3cc(C(F)(F)F)ccn3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:d8640c2cdb471bd4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]=C(NCc1cccc(C(N)=O)c1)NC1CC1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CC1CC1NC(=O)NCc1cccc(C(N)=O)c1 </SMILES> | {"source_smiles": "C[NH+]=C(NCc1cccc(C(N)=O)c1)NC1CC1C", "properties": {"plogp": {"source": -3.14, "target": -0.38, "change": 2.76}, "qed": {"source": 0.41, "target": 0.74, "change": 0.33}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.98, "change": 0.37}, "mutagenicity": {... | bbbp+plogp+qed | C[NH+]=C(NCc1cccc(C(N)=O)c1)NC1CC1C | CC1CC1NC(=O)NCc1cccc(C(N)=O)c1 | {
"plogp": {
"source": -3.14,
"target": -0.38,
"change": 2.76
},
"qed": {
"source": 0.41,
"target": 0.74,
"change": 0.33
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.98,
"change": 0.37
},
"mutagenicity": {
... | 4 | train | seen | CC1CC1NC(=O)NCc1cccc(C(N)=O)c1 | bbbp+plogp+qed |
mumoinstruct:train:a5abadc962626536 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCN(c2ccc3nnc(CCC(=O)NCC[NH+]4CCCC4)n3n2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCC(C)NC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12 </SMILES> | {"source_smiles": "CC1CCN(c2ccc3nnc(CCC(=O)NCC[NH+]4CCCC4)n3n2)CC1", "properties": {"plogp": {"source": -2.11, "target": 0.19, "change": 2.3}, "qed": {"source": 0.71, "target": 0.87, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.59, "target": 0.98, "change": 0.39}, "mut... | bbbp+plogp+qed | CC1CCN(c2ccc3nnc(CCC(=O)NCC[NH+]4CCCC4)n3n2)CC1 | CCC(C)NC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12 | {
"plogp": {
"source": -2.11,
"target": 0.19,
"change": 2.3
},
"qed": {
"source": 0.71,
"target": 0.87,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.59,
"target": 0.98,
"change": 0.39
},
"mutagenicity"... | 1 | train | seen | CCC(C)NC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12 | bbbp+plogp+qed |
mumoinstruct:train:f9f51d2b05e95898 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1ccc(O)c(C[NH+]2CCCCC([NH+]3CCCC3)C2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCOc1ccc(O)c(C[NH+]2CCCCC(c3ccc(C)cc3)C2)c1 </SMILES> | {"source_smiles": "CCOc1ccc(O)c(C[NH+]2CCCCC([NH+]3CCCC3)C2)c1", "properties": {"plogp": {"source": -7.33, "target": -3.55, "change": 3.78}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.03, "target": 0.02, "change": -0.01}, "bbbp": {"source": 0.14, "target": 0.35, "change": 0.21}, "muta... | bbbp+plogp+qed | CCOc1ccc(O)c(C[NH+]2CCCCC([NH+]3CCCC3)C2)c1 | CCOc1ccc(O)c(C[NH+]2CCCCC(c3ccc(C)cc3)C2)c1 | {
"plogp": {
"source": -7.33,
"target": -3.55,
"change": 3.78
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 0.02,
"change": -0.01
},
"bbbp": {
"source": 0.14,
"target": 0.35,
"change": 0.21
},
"mutageni... | 4 | train | seen | CCOc1ccc(O)c(C[NH+]2CCCCC(c3ccc(C)cc3)C2)c1 | bbbp+plogp+qed |
mumoinstruct:train:22e34f2c000d8391 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCOCC3)nc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(F)c(F)c1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCOCC3)nc2)cc1", "properties": {"plogp": {"source": 0.3, "target": 1.48, "change": 1.18}, "qed": {"source": 0.83, "target": 0.94, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.96, "change": 0.36}, "mutagenicit... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCOCC3)nc2)cc1 | O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(F)c(F)c1 | {
"plogp": {
"source": 0.3,
"target": 1.48,
"change": 1.18
},
"qed": {
"source": 0.83,
"target": 0.94,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.96,
"change": 0.36
},
"mutagenicity": {
"... | 1 | train | seen | O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(F)c(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:c331c1baaf59cd63 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(F)cc1 </SMILES> | {"source_smiles": "COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1", "properties": {"plogp": {"source": -1.38, "target": 2.25, "change": 3.63}, "qed": {"source": 0.55, "target": 0.69, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.4, "target": 0.87, "change": 0.4... | bbbp+plogp+qed | COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 | COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(F)cc1 | {
"plogp": {
"source": -1.38,
"target": 2.25,
"change": 3.63
},
"qed": {
"source": 0.55,
"target": 0.69,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.4,
"target": 0.87,
"change": 0.47
},
"mutagenicity": {
... | 1 | train | seen | COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:77c15491169e4acc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC[NH+]1CCC(NC(=O)NC2CC[NH+](Cc3ccccc3)C(C)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> COCCC(=O)NC1CC[NH+](Cc2ccccc2)C(C)C1 </SMILES> | {"source_smiles": "CCC[NH+]1CCC(NC(=O)NC2CC[NH+](Cc3ccccc3)C(C)C2)CC1", "properties": {"plogp": {"source": -3.83, "target": -2.34, "change": 1.49}, "qed": {"source": 0.57, "target": 0.81, "change": 0.24}, "drd2": {"source": 0.03, "target": 0.0, "change": -0.03}, "bbbp": {"source": 0.33, "target": 0.8, "change": 0.47}, ... | bbbp+plogp+qed | CCC[NH+]1CCC(NC(=O)NC2CC[NH+](Cc3ccccc3)C(C)C2)CC1 | COCCC(=O)NC1CC[NH+](Cc2ccccc2)C(C)C1 | {
"plogp": {
"source": -3.83,
"target": -2.34,
"change": 1.49
},
"qed": {
"source": 0.57,
"target": 0.81,
"change": 0.24
},
"drd2": {
"source": 0.03,
"target": 0,
"change": -0.03
},
"bbbp": {
"source": 0.33,
"target": 0.8,
"change": 0.47
},
"mutagenicity... | 2 | train | seen | COCCC(=O)NC1CC[NH+](Cc2ccccc2)C(C)C1 | bbbp+plogp+qed |
mumoinstruct:train:a0770a2d2899e4ae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(CC)(NC(=O)N(C)C1CC[NH2+]CC1)C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCC(CC)(NC(=O)N(C)C1CCCC(C)C1)C(=O)[O-] </SMILES> | {"source_smiles": "CCC(CC)(NC(=O)N(C)C1CC[NH2+]CC1)C(=O)[O-]", "properties": {"plogp": {"source": -4.13, "target": -1.5, "change": 2.63}, "qed": {"source": 0.65, "target": 0.83, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.97, "change": 0.36}, "mutagenicit... | bbbp+plogp+qed | CCC(CC)(NC(=O)N(C)C1CC[NH2+]CC1)C(=O)[O-] | CCC(CC)(NC(=O)N(C)C1CCCC(C)C1)C(=O)[O-] | {
"plogp": {
"source": -4.13,
"target": -1.5,
"change": 2.63
},
"qed": {
"source": 0.65,
"target": 0.83,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.97,
"change": 0.36
},
"mutagenicity": {
... | 5 | train | seen | CCC(CC)(NC(=O)N(C)C1CCCC(C)C1)C(=O)[O-] | bbbp+plogp+qed |
mumoinstruct:train:c9c9ba959290e1b2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCCN(C)S3(=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... | <SMILES> CC(=O)NCC1CN(c2ccc(-n3cccn3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCCN(C)S3(=O)=O)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.41, "target": -0.3, "change": 1.11}, "qed": {"source": 0.8, "target": 0.93, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.92, "change": 0.33}, "mu... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCCN(C)S3(=O)=O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3cccn3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.41,
"target": -0.3,
"change": 1.11
},
"qed": {
"source": 0.8,
"target": 0.93,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.92,
"change": 0.33
},
"mutagenicity": {
... | 2 | train | seen | CC(=O)NCC1CN(c2ccc(-n3cccn3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:6554a3abb2e8d1ef | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1ccnc1[N+](=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CCN(CC)CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1ccnc1[N+](=O)[O-]", "properties": {"plogp": {"source": 1.99, "target": 3.0, "change": 1.01}, "qed": {"source": 0.31, "target": 0.44, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.42, "change": 0.41}, "bbbp": {"source": 0.65, "target": 0.93, "change": 0.2... | bbbp+plogp+qed | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1ccnc1[N+](=O)[O-] | CCN(CC)CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC | {
"plogp": {
"source": 1.99,
"target": 3,
"change": 1.01
},
"qed": {
"source": 0.31,
"target": 0.44,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.42,
"change": 0.41
},
"bbbp": {
"source": 0.65,
"target": 0.93,
"change": 0.28
},
"mutagenicity":... | 4 | train | seen | CCN(CC)CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC | bbbp+plogp+qed |
mumoinstruct:train:b3844285c944769b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> NC1CCCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 </SMILES> | {"source_smiles": "NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N", "properties": {"plogp": {"source": -1.56, "target": 0.06, "change": 1.62}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.03, "target": 0.03, "change": 0.0}, "bbbp": {"source": 0.3, "target": 0.62, "change": 0.32}, "mutage... | bbbp+plogp+qed | NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N | NC1CCCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | {
"plogp": {
"source": -1.56,
"target": 0.06,
"change": 1.62
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0.03,
"target": 0.03,
"change": 0
},
"bbbp": {
"source": 0.3,
"target": 0.62,
"change": 0.32
},
"mutagenicity":... | 0 | train | seen | NC1CCCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:3958aa6f365daaa2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1cncc(OCC2CCN2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a ... | <SMILES> FC(F)(F)c1cncc(OCC2CCN2)c1 </SMILES> | {"source_smiles": "Oc1cncc(OCC2CCN2)c1", "properties": {"plogp": {"source": -1.17, "target": -0.14, "change": 1.03}, "qed": {"source": 0.71, "target": 0.86, "change": 0.15}, "drd2": {"source": 0.06, "target": 0.01, "change": -0.05}, "bbbp": {"source": 0.56, "target": 0.97, "change": 0.41}, "mutagenicity": {"source": 0.... | bbbp+plogp+qed | Oc1cncc(OCC2CCN2)c1 | FC(F)(F)c1cncc(OCC2CCN2)c1 | {
"plogp": {
"source": -1.17,
"target": -0.14,
"change": 1.03
},
"qed": {
"source": 0.71,
"target": 0.86,
"change": 0.15
},
"drd2": {
"source": 0.06,
"target": 0.01,
"change": -0.05
},
"bbbp": {
"source": 0.56,
"target": 0.97,
"change": 0.41
},
"mutageni... | 2 | train | seen | FC(F)(F)c1cncc(OCC2CCN2)c1 | bbbp+plogp+qed |
mumoinstruct:train:40b5afa98167a21b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)CNC(=O)C(=O)Nc1ccc(C(C#N)c2ccccc2)c(Cl)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CC(=O)Nc1ccc(C(C#N)c2ccccc2)c(Cl)c1 </SMILES> | {"source_smiles": "CC(O)CNC(=O)C(=O)Nc1ccc(C(C#N)c2ccccc2)c(Cl)c1", "properties": {"plogp": {"source": 0.2, "target": 1.94, "change": 1.74}, "qed": {"source": 0.7, "target": 0.93, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.52, "target": 0.95, "change": 0.43}, "mutagenic... | bbbp+plogp+qed | CC(O)CNC(=O)C(=O)Nc1ccc(C(C#N)c2ccccc2)c(Cl)c1 | CC(=O)Nc1ccc(C(C#N)c2ccccc2)c(Cl)c1 | {
"plogp": {
"source": 0.2,
"target": 1.94,
"change": 1.74
},
"qed": {
"source": 0.7,
"target": 0.93,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.52,
"target": 0.95,
"change": 0.43
},
"mutagenicity": {
"... | 1 | train | seen | CC(=O)Nc1ccc(C(C#N)c2ccccc2)c(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:e9bf3fa279c6a096 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.71, "target": -20.63, "change": 1.08}, "qed": {"source": 0.13, "target": 0.74, "change": 0.61}, "drd2": {"source": 0.04, "target": 0.43, "change": 0.39}, "bbbp": {"source": 0.48, "target": 0.9, "change... | bbbp+plogp+qed | N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.71,
"target": -20.63,
"change": 1.08
},
"qed": {
"source": 0.13,
"target": 0.74,
"change": 0.61
},
"drd2": {
"source": 0.04,
"target": 0.43,
"change": 0.39
},
"bbbp": {
"source": 0.48,
"target": 0.9,
"change": 0.42
},
"mutageni... | 1 | train | seen | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+plogp+qed |
mumoinstruct:train:1b538a7247c3a6f7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CSCC(C)NC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CSCC(C)NC(=O)NCc1ccc(C)cc1 </SMILES> | {"source_smiles": "CSCC(C)NC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1", "properties": {"plogp": {"source": -1.34, "target": 0.96, "change": 2.3}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.53, "target": 0.95, "change": 0.42}, "mutagenicity... | bbbp+plogp+qed | CSCC(C)NC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1 | CSCC(C)NC(=O)NCc1ccc(C)cc1 | {
"plogp": {
"source": -1.34,
"target": 0.96,
"change": 2.3
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.53,
"target": 0.95,
"change": 0.42
},
"mutagenicity"... | 0 | train | seen | CSCC(C)NC(=O)NCc1ccc(C)cc1 | bbbp+plogp+qed |
mumoinstruct:train:e1597a83471e58b2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CC[NH+](C)CC1C(O)Cc1ccncc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> CN1CC[NH+](C)CC1C(O)Cc1ccc(C(C)(C)C)cc1 </SMILES> | {"source_smiles": "CN1CC[NH+](C)CC1C(O)Cc1ccncc1", "properties": {"plogp": {"source": -4.35, "target": -2.61, "change": 1.74}, "qed": {"source": 0.69, "target": 0.86, "change": 0.17}, "drd2": {"source": 0.1, "target": 0.05, "change": -0.05}, "bbbp": {"source": 0.1, "target": 0.45, "change": 0.35}, "mutagenicity": {"sou... | bbbp+plogp+qed | CN1CC[NH+](C)CC1C(O)Cc1ccncc1 | CN1CC[NH+](C)CC1C(O)Cc1ccc(C(C)(C)C)cc1 | {
"plogp": {
"source": -4.35,
"target": -2.61,
"change": 1.74
},
"qed": {
"source": 0.69,
"target": 0.86,
"change": 0.17
},
"drd2": {
"source": 0.1,
"target": 0.05,
"change": -0.05
},
"bbbp": {
"source": 0.1,
"target": 0.45,
"change": 0.35
},
"mutagenici... | 5 | train | seen | CN1CC[NH+](C)CC1C(O)Cc1ccc(C(C)(C)C)cc1 | bbbp+plogp+qed |
mumoinstruct:train:3e817bf2c4c49f4c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CCO)C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CC(C)CN(C)C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1 </SMILES> | {"source_smiles": "CN(CCO)C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1", "properties": {"plogp": {"source": 0.09, "target": 1.23, "change": 1.14}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.92, "change": 0.22}, "mutagenicity": ... | bbbp+plogp+qed | CN(CCO)C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1 | CC(C)CN(C)C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1 | {
"plogp": {
"source": 0.09,
"target": 1.23,
"change": 1.14
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.92,
"change": 0.22
},
"mutagenicity": {
... | 0 | train | seen | CC(C)CN(C)C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1 | bbbp+plogp+qed |
mumoinstruct:train:c3583d547e30f456 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(Cc2cnc(N)nc2N)cc(OC)c1CO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> COc1cc(Cc2cnc(N)nc2N)cc(Cl)c1OC </SMILES> | {"source_smiles": "COc1cc(Cc2cnc(N)nc2N)cc(OC)c1CO", "properties": {"plogp": {"source": -0.32, "target": 0.7, "change": 1.02}, "qed": {"source": 0.74, "target": 0.89, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.92, "change": 0.25}, "mutagenicity": {"sou... | bbbp+plogp+qed | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1CO | COc1cc(Cc2cnc(N)nc2N)cc(Cl)c1OC | {
"plogp": {
"source": -0.32,
"target": 0.7,
"change": 1.02
},
"qed": {
"source": 0.74,
"target": 0.89,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.92,
"change": 0.25
},
"mutagenicity":... | 1 | train | seen | COc1cc(Cc2cnc(N)nc2N)cc(Cl)c1OC | bbbp+plogp+qed |
mumoinstruct:train:00b8c34028257154 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ncccc1C(C#N)N1CCN(C(=O)CC(NS(C)(=O)=O)c2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> Cc1ncccc1C(C#N)N1CCN(C(=O)CC(C)c2ccccc2)CC1 </SMILES> | {"source_smiles": "Cc1ncccc1C(C#N)N1CCN(C(=O)CC(NS(C)(=O)=O)c2ccccc2)CC1", "properties": {"plogp": {"source": -0.65, "target": 0.66, "change": 1.31}, "qed": {"source": 0.7, "target": 0.82, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.02, "change": 0.02}, "bbbp": {"source": 0.64, "target": 0.94, "change": 0.3}, ... | bbbp+plogp+qed | Cc1ncccc1C(C#N)N1CCN(C(=O)CC(NS(C)(=O)=O)c2ccccc2)CC1 | Cc1ncccc1C(C#N)N1CCN(C(=O)CC(C)c2ccccc2)CC1 | {
"plogp": {
"source": -0.65,
"target": 0.66,
"change": 1.31
},
"qed": {
"source": 0.7,
"target": 0.82,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.02,
"change": 0.02
},
"bbbp": {
"source": 0.64,
"target": 0.94,
"change": 0.3
},
"mutagenicity": ... | 0 | train | seen | Cc1ncccc1C(C#N)N1CCN(C(=O)CC(C)c2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:53ad0683d9155aaa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(OC)c(S(=O)(=O)NCC(=O)O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> COc1ccc(OC)c(S(=O)(=O)NCc2ccccc2)c1 </SMILES> | {"source_smiles": "COc1ccc(OC)c(S(=O)(=O)NCC(=O)O)c1", "properties": {"plogp": {"source": -0.1, "target": 1.65, "change": 1.75}, "qed": {"source": 0.76, "target": 0.89, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.76, "change": 0.22}, "mutagenicity": {"sou... | bbbp+plogp+qed | COc1ccc(OC)c(S(=O)(=O)NCC(=O)O)c1 | COc1ccc(OC)c(S(=O)(=O)NCc2ccccc2)c1 | {
"plogp": {
"source": -0.1,
"target": 1.65,
"change": 1.75
},
"qed": {
"source": 0.76,
"target": 0.89,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.76,
"change": 0.22
},
"mutagenicity": {
... | 4 | train | seen | COc1ccc(OC)c(S(=O)(=O)NCc2ccccc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:b233731449ad49c3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CN1CCN(CCC(=O)Nc2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1", "properties": {"plogp": {"source": -0.18, "target": 1.46, "change": 1.64}, "qed": {"source": 0.79, "target": 0.92, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.77, "target": 0.99, "change": 0.22}, "mutagenicity"... | bbbp+plogp+qed | CN1CCN(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 | CN1CCN(CCC(=O)Nc2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": -0.18,
"target": 1.46,
"change": 1.64
},
"qed": {
"source": 0.79,
"target": 0.92,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.77,
"target": 0.99,
"change": 0.22
},
"mutagenicity": {
... | 1 | train | seen | CN1CCN(CCC(=O)Nc2ccc(Cl)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:b551dc821084b6c4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCN(C(=O)C[NH+]2CCCCCC2CC(O)c2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CON(C)C(=O)C[NH+]1CCCCCC1CC(O)c1ccccc1 </SMILES> | {"source_smiles": "C[NH+]1CCN(C(=O)C[NH+]2CCCCCC2CC(O)c2ccccc2)CC1", "properties": {"plogp": {"source": -8.03, "target": -5.99, "change": 2.04}, "qed": {"source": 0.65, "target": 0.77, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.11, "target": 0.38, "change": 0.27}, "m... | bbbp+plogp+qed | C[NH+]1CCN(C(=O)C[NH+]2CCCCCC2CC(O)c2ccccc2)CC1 | CON(C)C(=O)C[NH+]1CCCCCC1CC(O)c1ccccc1 | {
"plogp": {
"source": -8.03,
"target": -5.99,
"change": 2.04
},
"qed": {
"source": 0.65,
"target": 0.77,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.11,
"target": 0.38,
"change": 0.27
},
"mutagenicit... | 5 | train | seen | CON(C)C(=O)C[NH+]1CCCCCC1CC(O)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:a02a726086c4e2b0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)NC(C)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> COc1ccc(NC(=O)CC(NC(C)=O)c2ccccc2)cc1 </SMILES> | {"source_smiles": "COc1ccc(C(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)NC(C)=O)cc1", "properties": {"plogp": {"source": 0.42, "target": 1.61, "change": 1.19}, "qed": {"source": 0.53, "target": 0.86, "change": 0.33}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.88, "change": 0.38}, "mu... | bbbp+plogp+qed | COc1ccc(C(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)NC(C)=O)cc1 | COc1ccc(NC(=O)CC(NC(C)=O)c2ccccc2)cc1 | {
"plogp": {
"source": 0.42,
"target": 1.61,
"change": 1.19
},
"qed": {
"source": 0.53,
"target": 0.86,
"change": 0.33
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.88,
"change": 0.38
},
"mutagenicity": {
... | 0 | train | seen | COc1ccc(NC(=O)CC(NC(C)=O)c2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:7ebc399a13e46938 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)[NH2+]Cc1cncc(-n2cncn2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CC(C)(C)[NH2+]Cc1cncc(-n2cc(C(F)(F)F)cn2)n1 </SMILES> | {"source_smiles": "CC(C)(C)[NH2+]Cc1cncc(-n2cncn2)n1", "properties": {"plogp": {"source": -2.36, "target": -1.15, "change": 1.21}, "qed": {"source": 0.8, "target": 0.94, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.69, "target": 0.94, "change": 0.25}, "mutagenicity": {"... | bbbp+plogp+qed | CC(C)(C)[NH2+]Cc1cncc(-n2cncn2)n1 | CC(C)(C)[NH2+]Cc1cncc(-n2cc(C(F)(F)F)cn2)n1 | {
"plogp": {
"source": -2.36,
"target": -1.15,
"change": 1.21
},
"qed": {
"source": 0.8,
"target": 0.94,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.69,
"target": 0.94,
"change": 0.25
},
"mutagenicity"... | 5 | train | seen | CC(C)(C)[NH2+]Cc1cncc(-n2cc(C(F)(F)F)cn2)n1 | bbbp+plogp+qed |
mumoinstruct:train:fad23e5c91cd8b08 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(c1ccc(OCC(O)CN2CCc3ccccc3C2)cc1)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CCOc1ccc(OCC(O)CN2CCc3ccccc3C2)cc1 </SMILES> | {"source_smiles": "O=S(=O)(c1ccc(OCC(O)CN2CCc3ccccc3C2)cc1)N1CCOCC1", "properties": {"plogp": {"source": -0.01, "target": 1.28, "change": 1.29}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.53, "target": 0.81, "change": 0.28}, "mu... | bbbp+plogp+qed | O=S(=O)(c1ccc(OCC(O)CN2CCc3ccccc3C2)cc1)N1CCOCC1 | CCOc1ccc(OCC(O)CN2CCc3ccccc3C2)cc1 | {
"plogp": {
"source": -0.01,
"target": 1.28,
"change": 1.29
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.53,
"target": 0.81,
"change": 0.28
},
"mutagenicity"... | 5 | train | seen | CCOc1ccc(OCC(O)CN2CCc3ccccc3C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:c0ce2ba9c7a93152 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(OCC(=O)N2CCCN(C(=O)COc3ccc(C)cc3C)CC2)c(C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> Cc1ccc(C)c(OCC(=O)N2CCOCC2)c1 </SMILES> | {"source_smiles": "Cc1ccc(OCC(=O)N2CCCN(C(=O)COc3ccc(C)cc3C)CC2)c(C)c1", "properties": {"plogp": {"source": -1.48, "target": 1.01, "change": 2.49}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.74, "target": 0.99, "change": 0.25}, "m... | bbbp+plogp+qed | Cc1ccc(OCC(=O)N2CCCN(C(=O)COc3ccc(C)cc3C)CC2)c(C)c1 | Cc1ccc(C)c(OCC(=O)N2CCOCC2)c1 | {
"plogp": {
"source": -1.48,
"target": 1.01,
"change": 2.49
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.74,
"target": 0.99,
"change": 0.25
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(C)c(OCC(=O)N2CCOCC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:f09bd75a9d2daf16 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1ccc(F)c(C(=O)NCc2ccnc(OC)c2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> COc1cc(CNC(=O)c2cc(Cl)ccc2F)ccn1 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc(F)c(C(=O)NCc2ccnc(OC)c2)c1", "properties": {"plogp": {"source": 0.28, "target": 1.77, "change": 1.49}, "qed": {"source": 0.81, "target": 0.94, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.94, "change": 0.21}, "mutagenici... | bbbp+plogp+qed | CNS(=O)(=O)c1ccc(F)c(C(=O)NCc2ccnc(OC)c2)c1 | COc1cc(CNC(=O)c2cc(Cl)ccc2F)ccn1 | {
"plogp": {
"source": 0.28,
"target": 1.77,
"change": 1.49
},
"qed": {
"source": 0.81,
"target": 0.94,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.94,
"change": 0.21
},
"mutagenicity": {
... | 0 | train | seen | COc1cc(CNC(=O)c2cc(Cl)ccc2F)ccn1 | bbbp+plogp+qed |
mumoinstruct:train:dc22e3ba3d3662f1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -20.1, "change": 1.5}, "qed": {"source": 0.34, "target": 0.66, "change": 0.32}, "drd2": {"source": 0.06, "target": 0.83, "change": 0.77}, "bbbp": {"source": 0.52, "target": 0.79, "chang... | bbbp+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1 | {
"plogp": {
"source": -21.6,
"target": -20.1,
"change": 1.5
},
"qed": {
"source": 0.34,
"target": 0.66,
"change": 0.32
},
"drd2": {
"source": 0.06,
"target": 0.83,
"change": 0.77
},
"bbbp": {
"source": 0.52,
"target": 0.79,
"change": 0.27
},
"mutagenici... | 4 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1 | bbbp+plogp+qed |
mumoinstruct:train:db128d2f89ce564e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCC(NC2CCN(C(=O)C3COc4ccccc4O3)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CCC(C)NC1CCN(C(=O)C2COc3ccccc3O2)CC1 </SMILES> | {"source_smiles": "C[NH+]1CCC(NC2CCN(C(=O)C3COc4ccccc4O3)CC2)CC1", "properties": {"plogp": {"source": -2.35, "target": 0.06, "change": 2.41}, "qed": {"source": 0.8, "target": 0.92, "change": 0.12}, "drd2": {"source": 0.03, "target": 0.01, "change": -0.02}, "bbbp": {"source": 0.58, "target": 0.99, "change": 0.41}, "muta... | bbbp+plogp+qed | C[NH+]1CCC(NC2CCN(C(=O)C3COc4ccccc4O3)CC2)CC1 | CCC(C)NC1CCN(C(=O)C2COc3ccccc3O2)CC1 | {
"plogp": {
"source": -2.35,
"target": 0.06,
"change": 2.41
},
"qed": {
"source": 0.8,
"target": 0.92,
"change": 0.12
},
"drd2": {
"source": 0.03,
"target": 0.01,
"change": -0.02
},
"bbbp": {
"source": 0.58,
"target": 0.99,
"change": 0.41
},
"mutagenici... | 4 | train | seen | CCC(C)NC1CCN(C(=O)C2COc3ccccc3O2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:082cc96e3ca8ceb4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)NC(C)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CCc1cccc(NC(=O)CC(NC(C)=O)c2ccc(OC)cc2)c1 </SMILES> | {"source_smiles": "COc1ccc(C(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)NC(C)=O)cc1", "properties": {"plogp": {"source": 0.42, "target": 1.79, "change": 1.37}, "qed": {"source": 0.53, "target": 0.81, "change": 0.28}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.8, "change": 0.3}, "muta... | bbbp+plogp+qed | COc1ccc(C(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)NC(C)=O)cc1 | CCc1cccc(NC(=O)CC(NC(C)=O)c2ccc(OC)cc2)c1 | {
"plogp": {
"source": 0.42,
"target": 1.79,
"change": 1.37
},
"qed": {
"source": 0.53,
"target": 0.81,
"change": 0.28
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.8,
"change": 0.3
},
"mutagenicity": {
"s... | 1 | train | seen | CCc1cccc(NC(=O)CC(NC(C)=O)c2ccc(OC)cc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:8dae8c4e0320a270 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1ccccc1NC(=O)CC[NH+]1CC(O)C(O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CC1CC1C(=O)N1CC[NH+](CCC(=O)Nc2ccccc2C#N)CC1 </SMILES> | {"source_smiles": "N#Cc1ccccc1NC(=O)CC[NH+]1CC(O)C(O)C1", "properties": {"plogp": {"source": -3.98, "target": -2.63, "change": 1.35}, "qed": {"source": 0.54, "target": 0.81, "change": 0.27}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.09, "target": 0.65, "change": 0.56}, "mutagenicity": ... | bbbp+plogp+qed | N#Cc1ccccc1NC(=O)CC[NH+]1CC(O)C(O)C1 | CC1CC1C(=O)N1CC[NH+](CCC(=O)Nc2ccccc2C#N)CC1 | {
"plogp": {
"source": -3.98,
"target": -2.63,
"change": 1.35
},
"qed": {
"source": 0.54,
"target": 0.81,
"change": 0.27
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.09,
"target": 0.65,
"change": 0.56
},
"mutagenicity": {
... | 2 | train | seen | CC1CC1C(=O)N1CC[NH+](CCC(=O)Nc2ccccc2C#N)CC1 | bbbp+plogp+qed |
mumoinstruct:train:f40f0d788a7d5ae6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CNC(=O)OC(C)(C)C)N(C)C(=O)NC1CCC([NH+](C)C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(CNC(=O)OC(C)(C)C)N(C)C(=O)NC1CCCC1 </SMILES> | {"source_smiles": "CC(CNC(=O)OC(C)(C)C)N(C)C(=O)NC1CCC([NH+](C)C)C1", "properties": {"plogp": {"source": -2.74, "target": 0.49, "change": 3.23}, "qed": {"source": 0.68, "target": 0.84, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.99, "change": 0.31}, "muta... | bbbp+plogp+qed | CC(CNC(=O)OC(C)(C)C)N(C)C(=O)NC1CCC([NH+](C)C)C1 | CC(CNC(=O)OC(C)(C)C)N(C)C(=O)NC1CCCC1 | {
"plogp": {
"source": -2.74,
"target": 0.49,
"change": 3.23
},
"qed": {
"source": 0.68,
"target": 0.84,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.99,
"change": 0.31
},
"mutagenicity": {
... | 1 | train | seen | CC(CNC(=O)OC(C)(C)C)N(C)C(=O)NC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:631b5621d9f3712e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCn1cc[nH+]c1)O2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cc1ccc(CCNC(=O)CC2Oc3ccc(C)cc3NC2=O)cc1 </SMILES> | {"source_smiles": "Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCn1cc[nH+]c1)O2", "properties": {"plogp": {"source": -1.82, "target": 0.92, "change": 2.74}, "qed": {"source": 0.77, "target": 0.88, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.91, "change": 0.31}, "mutagenic... | bbbp+plogp+qed | Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCn1cc[nH+]c1)O2 | Cc1ccc(CCNC(=O)CC2Oc3ccc(C)cc3NC2=O)cc1 | {
"plogp": {
"source": -1.82,
"target": 0.92,
"change": 2.74
},
"qed": {
"source": 0.77,
"target": 0.88,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.91,
"change": 0.31
},
"mutagenicity": {
... | 1 | train | seen | Cc1ccc(CCNC(=O)CC2Oc3ccc(C)cc3NC2=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:b8687d23499be930 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(c2ccc(NC(=O)c3ccc(OCC4CCCO4)cc3)c(C)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> Cc1ccc(NC(=O)c2ccc(OCC3CCCO3)cc2)c(C)c1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(c2ccc(NC(=O)c3ccc(OCC4CCCO4)cc3)c(C)c2)CC1", "properties": {"plogp": {"source": -0.26, "target": 2.31, "change": 2.57}, "qed": {"source": 0.72, "target": 0.9, "change": 0.18}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.18, "target": 0.91, "change": 0.73... | bbbp+plogp+qed | CC[NH+]1CCN(c2ccc(NC(=O)c3ccc(OCC4CCCO4)cc3)c(C)c2)CC1 | Cc1ccc(NC(=O)c2ccc(OCC3CCCO3)cc2)c(C)c1 | {
"plogp": {
"source": -0.26,
"target": 2.31,
"change": 2.57
},
"qed": {
"source": 0.72,
"target": 0.9,
"change": 0.18
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.18,
"target": 0.91,
"change": 0.73
},
"mutagenicity"... | 5 | train | seen | Cc1ccc(NC(=O)c2ccc(OCC3CCCO3)cc2)c(C)c1 | bbbp+plogp+qed |
mumoinstruct:train:8f3f935cc7c04112 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)[NH2+]CCCC1CCCC[NH+]1Cc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> BrCCCC1CCCC[NH+]1Cc1ccccc1 </SMILES> | {"source_smiles": "CC(C)[NH2+]CCCC1CCCC[NH+]1Cc1ccccc1", "properties": {"plogp": {"source": -2.93, "target": -1.19, "change": 1.74}, "qed": {"source": 0.7, "target": 0.8, "change": 0.1}, "drd2": {"source": 0.02, "target": 0.02, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.91, "change": 0.22}, "mutagenicity": {"... | bbbp+plogp+qed | CC(C)[NH2+]CCCC1CCCC[NH+]1Cc1ccccc1 | BrCCCC1CCCC[NH+]1Cc1ccccc1 | {
"plogp": {
"source": -2.93,
"target": -1.19,
"change": 1.74
},
"qed": {
"source": 0.7,
"target": 0.8,
"change": 0.1
},
"drd2": {
"source": 0.02,
"target": 0.02,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.91,
"change": 0.22
},
"mutagenicity": ... | 4 | train | seen | BrCCCC1CCCC[NH+]1Cc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:2679e0d2b24f6851 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCC[NH+]1CC(=O)NCC1CCC[NH+](Cc2cccs2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CC=C(C)C(=O)NCC1CCC[NH+](Cc2cccs2)C1 </SMILES> | {"source_smiles": "CC1CCC[NH+]1CC(=O)NCC1CCC[NH+](Cc2cccs2)C1", "properties": {"plogp": {"source": -4.91, "target": -2.23, "change": 2.68}, "qed": {"source": 0.66, "target": 0.79, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.58, "target": 0.78, "change": 0.2}, "mutage... | bbbp+plogp+qed | CC1CCC[NH+]1CC(=O)NCC1CCC[NH+](Cc2cccs2)C1 | CC=C(C)C(=O)NCC1CCC[NH+](Cc2cccs2)C1 | {
"plogp": {
"source": -4.91,
"target": -2.23,
"change": 2.68
},
"qed": {
"source": 0.66,
"target": 0.79,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.58,
"target": 0.78,
"change": 0.2
},
"mutagenic... | 4 | train | seen | CC=C(C)C(=O)NCC1CCC[NH+](Cc2cccs2)C1 | bbbp+plogp+qed |
mumoinstruct:train:90164d4f1e00043b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(c2ccc(NC(=O)c3[nH]c(C)c(C(=O)OC)c3C)c(C)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> COC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(N3CCCC3)cc2C)c1C </SMILES> | {"source_smiles": "CC[NH+]1CCN(c2ccc(NC(=O)c3[nH]c(C)c(C(=O)OC)c3C)c(C)c2)CC1", "properties": {"plogp": {"source": -0.61, "target": 2.04, "change": 2.65}, "qed": {"source": 0.67, "target": 0.82, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.2, "target": 0.84, "change": 0.6... | bbbp+plogp+qed | CC[NH+]1CCN(c2ccc(NC(=O)c3[nH]c(C)c(C(=O)OC)c3C)c(C)c2)CC1 | COC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(N3CCCC3)cc2C)c1C | {
"plogp": {
"source": -0.61,
"target": 2.04,
"change": 2.65
},
"qed": {
"source": 0.67,
"target": 0.82,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.2,
"target": 0.84,
"change": 0.64
},
"mutagenicity": {
... | 0 | train | seen | COC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(N3CCCC3)cc2C)c1C | bbbp+plogp+qed |
mumoinstruct:train:1feb963a63d13d8d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(CC(=O)Nc2ccc(CN3CCOCC3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CC1CN(CC(=O)Nc2ccc(CN3CCOCC3)cc2)CC(C)O1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(CC(=O)Nc2ccc(CN3CCOCC3)cc2)CC1", "properties": {"plogp": {"source": -1.7, "target": -0.08, "change": 1.62}, "qed": {"source": 0.74, "target": 0.88, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.92, "change": 0.35}, "mutagenici... | bbbp+plogp+qed | CC[NH+]1CCN(CC(=O)Nc2ccc(CN3CCOCC3)cc2)CC1 | CC1CN(CC(=O)Nc2ccc(CN3CCOCC3)cc2)CC(C)O1 | {
"plogp": {
"source": -1.7,
"target": -0.08,
"change": 1.62
},
"qed": {
"source": 0.74,
"target": 0.88,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.92,
"change": 0.35
},
"mutagenicity": {
... | 2 | train | seen | CC1CN(CC(=O)Nc2ccc(CN3CCOCC3)cc2)CC(C)O1 | bbbp+plogp+qed |
mumoinstruct:train:9571f5516c61a620 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)c1cn(-c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)nn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CNC(=O)c1cn(-c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)nn1", "properties": {"plogp": {"source": -1.39, "target": 0.69, "change": 2.08}, "qed": {"source": 0.77, "target": 0.9, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.89, "change": 0.21}, "mutage... | bbbp+plogp+qed | CNC(=O)c1cn(-c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)nn1 | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.39,
"target": 0.69,
"change": 2.08
},
"qed": {
"source": 0.77,
"target": 0.9,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.89,
"change": 0.21
},
"mutagenicity": {
... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:51cc28916a954191 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1ccc(NC(=O)CCNC(=O)c2ccco2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> O=C(CCNC(=O)c1ccco1)Nc1ccc(C(F)(F)F)cc1 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1ccc(NC(=O)CCNC(=O)c2ccco2)cc1", "properties": {"plogp": {"source": 0.66, "target": 1.97, "change": 1.31}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.97, "change": 0.29}, "mutageni... | bbbp+plogp+qed | CN(C)S(=O)(=O)c1ccc(NC(=O)CCNC(=O)c2ccco2)cc1 | O=C(CCNC(=O)c1ccco1)Nc1ccc(C(F)(F)F)cc1 | {
"plogp": {
"source": 0.66,
"target": 1.97,
"change": 1.31
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.97,
"change": 0.29
},
"mutagenicity": {
... | 2 | train | seen | O=C(CCNC(=O)c1ccco1)Nc1ccc(C(F)(F)F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:79db9e7b9e26e430 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1cccc(-n2cnnc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(F)cc1 </SMILES> | {"source_smiles": "O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1cccc(-n2cnnc2)c1", "properties": {"plogp": {"source": 1.48, "target": 2.48, "change": 1.0}, "qed": {"source": 0.75, "target": 0.93, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.94, "change": 0.3}, "mutagenic... | bbbp+plogp+qed | O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1cccc(-n2cnnc2)c1 | O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(F)cc1 | {
"plogp": {
"source": 1.48,
"target": 2.48,
"change": 1
},
"qed": {
"source": 0.75,
"target": 0.93,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.94,
"change": 0.3
},
"mutagenicity": {
"so... | 1 | train | seen | O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(F)cc1 | bbbp+plogp+qed |
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