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:7df6b27000b0e26a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(-n3cc(CO)nn3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CC(=O)NCC1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(-n3cc(CO)nn3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.32, "target": -0.17, "change": 1.15}, "qed": {"source": 0.81, "target": 0.93, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.89, "change": 0.31}, "mutag... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(-n3cc(CO)nn3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.32,
"target": -0.17,
"change": 1.15
},
"qed": {
"source": 0.81,
"target": 0.93,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.89,
"change": 0.31
},
"mutagenicity": {
... | 2 | train | seen | CC(=O)NCC1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:fd4e4e7173ea09e8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC[NH+]1CCCC1)C1CCC[NH+](C2CCN(Cc3ccncc3)CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CCCCNC(=O)C1CCC[NH+](C2CCN(Cc3ccncc3)CC2)C1 </SMILES> | {"source_smiles": "O=C(NCC[NH+]1CCCC1)C1CCC[NH+](C2CCN(Cc3ccncc3)CC2)C1", "properties": {"plogp": {"source": -4.48, "target": -1.78, "change": 2.7}, "qed": {"source": 0.56, "target": 0.72, "change": 0.16}, "drd2": {"source": 0.07, "target": 0.13, "change": 0.06}, "bbbp": {"source": 0.12, "target": 0.52, "change": 0.4},... | bbbp+plogp+qed | O=C(NCC[NH+]1CCCC1)C1CCC[NH+](C2CCN(Cc3ccncc3)CC2)C1 | CCCCNC(=O)C1CCC[NH+](C2CCN(Cc3ccncc3)CC2)C1 | {
"plogp": {
"source": -4.48,
"target": -1.78,
"change": 2.7
},
"qed": {
"source": 0.56,
"target": 0.72,
"change": 0.16
},
"drd2": {
"source": 0.07,
"target": 0.13,
"change": 0.06
},
"bbbp": {
"source": 0.12,
"target": 0.52,
"change": 0.4
},
"mutagenicit... | 1 | train | seen | CCCCNC(=O)C1CCC[NH+](C2CCN(Cc3ccncc3)CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:135c8f21eb93e5da | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Cc1ccc(OCC(=O)[O-])cc1)NCC(O)c1cccc(Cl)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cc1ccc(CC(C)NCC(O)c2cccc(Cl)c2)cc1 </SMILES> | {"source_smiles": "CC(Cc1ccc(OCC(=O)[O-])cc1)NCC(O)c1cccc(Cl)c1", "properties": {"plogp": {"source": -0.42, "target": 1.76, "change": 2.18}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.04, "target": 0.14, "change": 0.1}, "bbbp": {"source": 0.19, "target": 0.69, "change": 0.5}, "mutagen... | bbbp+plogp+qed | CC(Cc1ccc(OCC(=O)[O-])cc1)NCC(O)c1cccc(Cl)c1 | Cc1ccc(CC(C)NCC(O)c2cccc(Cl)c2)cc1 | {
"plogp": {
"source": -0.42,
"target": 1.76,
"change": 2.18
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0.04,
"target": 0.14,
"change": 0.1
},
"bbbp": {
"source": 0.19,
"target": 0.69,
"change": 0.5
},
"mutagenicity... | 4 | train | seen | Cc1ccc(CC(C)NCC(O)c2cccc(Cl)c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:2d5f3461efccecce | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1cc2c(cc1O)CCN(C(=S)NCCc1ccc(Cl)cc1)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> S=C(NCCc1ccc(Cl)cc1)N1CCc2ccccc2C1 </SMILES> | {"source_smiles": "Oc1cc2c(cc1O)CCN(C(=S)NCCc1ccc(Cl)cc1)CC2", "properties": {"plogp": {"source": -1.81, "target": 2.41, "change": 4.22}, "qed": {"source": 0.57, "target": 0.86, "change": 0.29}, "drd2": {"source": 0.34, "target": 0.03, "change": -0.31}, "bbbp": {"source": 0.39, "target": 0.95, "change": 0.56}, "mutagen... | bbbp+plogp+qed | Oc1cc2c(cc1O)CCN(C(=S)NCCc1ccc(Cl)cc1)CC2 | S=C(NCCc1ccc(Cl)cc1)N1CCc2ccccc2C1 | {
"plogp": {
"source": -1.81,
"target": 2.41,
"change": 4.22
},
"qed": {
"source": 0.57,
"target": 0.86,
"change": 0.29
},
"drd2": {
"source": 0.34,
"target": 0.03,
"change": -0.31
},
"bbbp": {
"source": 0.39,
"target": 0.95,
"change": 0.56
},
"mutagenic... | 0 | train | seen | S=C(NCCc1ccc(Cl)cc1)N1CCc2ccccc2C1 | bbbp+plogp+qed |
mumoinstruct:train:bbc66040192a2d44 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C(O)CS(=O)(=O)CCO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and i... | <SMILES> CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES> | {"source_smiles": "O=C(C(O)CS(=O)(=O)CCO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -2.34, "target": 0.04, "change": 2.38}, "qed": {"source": 0.43, "target": 0.78, "change": 0.35}, "drd2": {"source": 0.01, "target": 0.55, "change": 0.54}, "bbbp": {"source": 0.52, "target": 0.97, ... | bbbp+plogp+qed | O=C(C(O)CS(=O)(=O)CCO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | {
"plogp": {
"source": -2.34,
"target": 0.04,
"change": 2.38
},
"qed": {
"source": 0.43,
"target": 0.78,
"change": 0.35
},
"drd2": {
"source": 0.01,
"target": 0.55,
"change": 0.54
},
"bbbp": {
"source": 0.52,
"target": 0.97,
"change": 0.45
},
"mutagenici... | 2 | train | seen | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | bbbp+plogp+qed |
mumoinstruct:train:cd4fba188e30dc32 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc2ncnn2c(O)c1CC(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only conta... | <SMILES> Cc1nc2ncnn2c(O)c1CCC(C)C </SMILES> | {"source_smiles": "Cc1nc2ncnn2c(O)c1CC(=O)O", "properties": {"plogp": {"source": -1.27, "target": 0.05, "change": 1.32}, "qed": {"source": 0.71, "target": 0.86, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.67, "target": 0.94, "change": 0.27}, "mutagenicity": {"source": ... | bbbp+plogp+qed | Cc1nc2ncnn2c(O)c1CC(=O)O | Cc1nc2ncnn2c(O)c1CCC(C)C | {
"plogp": {
"source": -1.27,
"target": 0.05,
"change": 1.32
},
"qed": {
"source": 0.71,
"target": 0.86,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.67,
"target": 0.94,
"change": 0.27
},
"mutagenicity"... | 0 | train | seen | Cc1nc2ncnn2c(O)c1CCC(C)C | bbbp+plogp+qed |
mumoinstruct:train:a0a84d84547a3576 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)CCN1C(N)=[NH+]CC1c1ccc(C)c(C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CCc1ccc(CN2C(N)=[NH+]CC2c2ccc(C)c(C)c2)cc1 </SMILES> | {"source_smiles": "CC[NH+](CC)CCN1C(N)=[NH+]CC1c1ccc(C)c(C)c1", "properties": {"plogp": {"source": -4.35, "target": -0.59, "change": 3.76}, "qed": {"source": 0.63, "target": 0.9, "change": 0.27}, "drd2": {"source": 0.01, "target": 0.06, "change": 0.05}, "bbbp": {"source": 0.13, "target": 0.5, "change": 0.37}, "mutageni... | bbbp+plogp+qed | CC[NH+](CC)CCN1C(N)=[NH+]CC1c1ccc(C)c(C)c1 | CCc1ccc(CN2C(N)=[NH+]CC2c2ccc(C)c(C)c2)cc1 | {
"plogp": {
"source": -4.35,
"target": -0.59,
"change": 3.76
},
"qed": {
"source": 0.63,
"target": 0.9,
"change": 0.27
},
"drd2": {
"source": 0.01,
"target": 0.06,
"change": 0.05
},
"bbbp": {
"source": 0.13,
"target": 0.5,
"change": 0.37
},
"mutagenicit... | 4 | train | seen | CCc1ccc(CN2C(N)=[NH+]CC2c2ccc(C)c(C)c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:eb8c75c63d397686 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1c(O)cc2c(c1O)C(=O)C(O)C(c1ccccc1)O2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> COc1c(O)cc2c(c1O)C(=O)CC(c1ccccc1)O2 </SMILES> | {"source_smiles": "COc1c(O)cc2c(c1O)C(=O)C(O)C(c1ccccc1)O2", "properties": {"plogp": {"source": -0.48, "target": 0.68, "change": 1.16}, "qed": {"source": 0.78, "target": 0.89, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.2, "target": 0.47, "change": 0.27}, "mutagenicity... | bbbp+plogp+qed | COc1c(O)cc2c(c1O)C(=O)C(O)C(c1ccccc1)O2 | COc1c(O)cc2c(c1O)C(=O)CC(c1ccccc1)O2 | {
"plogp": {
"source": -0.48,
"target": 0.68,
"change": 1.16
},
"qed": {
"source": 0.78,
"target": 0.89,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.2,
"target": 0.47,
"change": 0.27
},
"mutagenicity":... | 1 | train | seen | COc1c(O)cc2c(c1O)C(=O)CC(c1ccccc1)O2 | bbbp+plogp+qed |
mumoinstruct:train:634fb90f02243562 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCN(CCO)CC3)cc2)ccc2[nH]ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> Cc1c(Nc2c(C#N)cncc2-c2ccccc2)ccc2[nH]ccc12 </SMILES> | {"source_smiles": "Cc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCN(CCO)CC3)cc2)ccc2[nH]ccc12", "properties": {"plogp": {"source": 1.72, "target": 2.81, "change": 1.09}, "qed": {"source": 0.32, "target": 0.55, "change": 0.23}, "drd2": {"source": 0.26, "target": 0.0, "change": -0.26}, "bbbp": {"source": 0.32, "target": 0.79, "change"... | bbbp+plogp+qed | Cc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCN(CCO)CC3)cc2)ccc2[nH]ccc12 | Cc1c(Nc2c(C#N)cncc2-c2ccccc2)ccc2[nH]ccc12 | {
"plogp": {
"source": 1.72,
"target": 2.81,
"change": 1.09
},
"qed": {
"source": 0.32,
"target": 0.55,
"change": 0.23
},
"drd2": {
"source": 0.26,
"target": 0,
"change": -0.26
},
"bbbp": {
"source": 0.32,
"target": 0.79,
"change": 0.47
},
"mutagenicity"... | 5 | train | seen | Cc1c(Nc2c(C#N)cncc2-c2ccccc2)ccc2[nH]ccc12 | bbbp+plogp+qed |
mumoinstruct:train:c919b28fb47c9c62 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCC(C)Nc1ncnc(N2CC[NH+](Cc3ccccc3)CC2)c1N </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> COCC(C)Nc1ncnc(N2CCCCC2)c1N </SMILES> | {"source_smiles": "COCC(C)Nc1ncnc(N2CC[NH+](Cc3ccccc3)CC2)c1N", "properties": {"plogp": {"source": -2.27, "target": -0.19, "change": 2.08}, "qed": {"source": 0.67, "target": 0.84, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.64, "target": 0.98, "change": 0.34}, "mutagen... | bbbp+plogp+qed | COCC(C)Nc1ncnc(N2CC[NH+](Cc3ccccc3)CC2)c1N | COCC(C)Nc1ncnc(N2CCCCC2)c1N | {
"plogp": {
"source": -2.27,
"target": -0.19,
"change": 2.08
},
"qed": {
"source": 0.67,
"target": 0.84,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.64,
"target": 0.98,
"change": 0.34
},
"mutagenicity... | 0 | train | seen | COCC(C)Nc1ncnc(N2CCCCC2)c1N | bbbp+plogp+qed |
mumoinstruct:train:5f2e8bee914413f5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1CCC(N2C(=O)c3ccc(C(=O)O)cc3C2=O)C(=O)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> Cc1ccc(-c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1 </SMILES> | {"source_smiles": "O=C1CCC(N2C(=O)c3ccc(C(=O)O)cc3C2=O)C(=O)N1", "properties": {"plogp": {"source": -1.32, "target": 0.36, "change": 1.68}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.45, "target": 0.87, "change": 0.42}, "mutagenic... | bbbp+plogp+qed | O=C1CCC(N2C(=O)c3ccc(C(=O)O)cc3C2=O)C(=O)N1 | Cc1ccc(-c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1 | {
"plogp": {
"source": -1.32,
"target": 0.36,
"change": 1.68
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.45,
"target": 0.87,
"change": 0.42
},
"mutagenicity": {
... | 4 | train | seen | Cc1ccc(-c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:182f86bba5cd9777 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCc2cc(C(=O)O)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> Cc1cccc(C)c1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCc2cc(C(=O)O)ccc21", "properties": {"plogp": {"source": 0.18, "target": 1.67, "change": 1.49}, "qed": {"source": 0.83, "target": 0.93, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.96, "change": 0.26}, "mutagenicity": {"source"... | bbbp+plogp+qed | CS(=O)(=O)N1CCc2cc(C(=O)O)ccc21 | Cc1cccc(C)c1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O | {
"plogp": {
"source": 0.18,
"target": 1.67,
"change": 1.49
},
"qed": {
"source": 0.83,
"target": 0.93,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.96,
"change": 0.26
},
"mutagenicity": {
"... | 2 | train | seen | Cc1cccc(C)c1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O | bbbp+plogp+qed |
mumoinstruct:train:cb3253f96961df1f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4cnc(N5CCC(N)C5)nc4)c3c2)cc(Cl)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and i... | <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NCC4CCN(C)CC4)c3c2)cc(Cl)c1O </SMILES> | {"source_smiles": "COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4cnc(N5CCC(N)C5)nc4)c3c2)cc(Cl)c1O", "properties": {"plogp": {"source": 1.57, "target": 2.84, "change": 1.27}, "qed": {"source": 0.28, "target": 0.43, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.26, "change": 0.24}, "bbbp": {"source": 0.45, "target": 0.93, "... | bbbp+plogp+qed | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4cnc(N5CCC(N)C5)nc4)c3c2)cc(Cl)c1O | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NCC4CCN(C)CC4)c3c2)cc(Cl)c1O | {
"plogp": {
"source": 1.57,
"target": 2.84,
"change": 1.27
},
"qed": {
"source": 0.28,
"target": 0.43,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0.26,
"change": 0.24
},
"bbbp": {
"source": 0.45,
"target": 0.93,
"change": 0.48
},
"mutagenicit... | 4 | train | seen | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NCC4CCN(C)CC4)c3c2)cc(Cl)c1O | bbbp+plogp+qed |
mumoinstruct:train:995ffc1e7ad4073d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(F)cc(NC(=O)Nc2cnn(CC[NH+]3CCCCC3)c2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CCn1cc(NC(=O)Nc2cc(F)cc(OC)c2)cn1 </SMILES> | {"source_smiles": "COc1cc(F)cc(NC(=O)Nc2cnn(CC[NH+]3CCCCC3)c2)c1", "properties": {"plogp": {"source": -0.75, "target": 1.48, "change": 2.23}, "qed": {"source": 0.73, "target": 0.9, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.94, "change": 0.4}, "mutagenic... | bbbp+plogp+qed | COc1cc(F)cc(NC(=O)Nc2cnn(CC[NH+]3CCCCC3)c2)c1 | CCn1cc(NC(=O)Nc2cc(F)cc(OC)c2)cn1 | {
"plogp": {
"source": -0.75,
"target": 1.48,
"change": 2.23
},
"qed": {
"source": 0.73,
"target": 0.9,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.94,
"change": 0.4
},
"mutagenicity": {
... | 1 | train | seen | CCn1cc(NC(=O)Nc2cc(F)cc(OC)c2)cn1 | bbbp+plogp+qed |
mumoinstruct:train:d85fbbffc9761400 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1ccc(C#Cc2ccc(CC(C)NC(=O)C3CNC(=O)C3)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CCOc1ccc(C#Cc2ccc(CC(C)NC(C)=O)cc2)cc1 </SMILES> | {"source_smiles": "CCOc1ccc(C#Cc2ccc(CC(C)NC(=O)C3CNC(=O)C3)cc2)cc1", "properties": {"plogp": {"source": 0.22, "target": 1.6, "change": 1.38}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.3, "target": 0.5, "change": 0.2}, "mutagenic... | bbbp+plogp+qed | CCOc1ccc(C#Cc2ccc(CC(C)NC(=O)C3CNC(=O)C3)cc2)cc1 | CCOc1ccc(C#Cc2ccc(CC(C)NC(C)=O)cc2)cc1 | {
"plogp": {
"source": 0.22,
"target": 1.6,
"change": 1.38
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.3,
"target": 0.5,
"change": 0.2
},
"mutagenicity": {
"so... | 0 | train | seen | CCOc1ccc(C#Cc2ccc(CC(C)NC(C)=O)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:1e7de78de876adec | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCN1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> O=C(NCCN1CCOCC1)c1ccc(Cl)c(Cl)c1 </SMILES> | {"source_smiles": "O=C(NCCN1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1", "properties": {"plogp": {"source": -0.18, "target": 1.39, "change": 1.57}, "qed": {"source": 0.72, "target": 0.93, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.63, "target": 0.97, "change": 0.34}, "mutag... | bbbp+plogp+qed | O=C(NCCN1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 | O=C(NCCN1CCOCC1)c1ccc(Cl)c(Cl)c1 | {
"plogp": {
"source": -0.18,
"target": 1.39,
"change": 1.57
},
"qed": {
"source": 0.72,
"target": 0.93,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.63,
"target": 0.97,
"change": 0.34
},
"mutagenicity": {
... | 0 | train | seen | O=C(NCCN1CCOCC1)c1ccc(Cl)c(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:89e4a0c2fdfc58a5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and in... | <SMILES> Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3ccccc3)CC2)n1 </SMILES> | {"source_smiles": "Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)n1", "properties": {"plogp": {"source": 0.93, "target": 2.55, "change": 1.62}, "qed": {"source": 0.39, "target": 0.62, "change": 0.23}, "drd2": {"source": 0.01, "target": 0.22, "change": 0.21}, "bbbp": {"source": 0.64, "target": 0.91, "c... | bbbp+plogp+qed | Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)n1 | Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3ccccc3)CC2)n1 | {
"plogp": {
"source": 0.93,
"target": 2.55,
"change": 1.62
},
"qed": {
"source": 0.39,
"target": 0.62,
"change": 0.23
},
"drd2": {
"source": 0.01,
"target": 0.22,
"change": 0.21
},
"bbbp": {
"source": 0.64,
"target": 0.91,
"change": 0.27
},
"mutagenicit... | 0 | train | seen | Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3ccccc3)CC2)n1 | bbbp+plogp+qed |
mumoinstruct:train:eca5aeb403a0c9f4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1nccc1C=CC(=O)NC(CO)C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CCC(C)C(NC(=O)C=Cc1ccnn1C)C(=O)[O-] </SMILES> | {"source_smiles": "Cn1nccc1C=CC(=O)NC(CO)C(=O)[O-]", "properties": {"plogp": {"source": -3.83, "target": -2.6, "change": 1.23}, "qed": {"source": 0.56, "target": 0.72, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.75, "change": 0.21}, "mutagenicity": {"sour... | bbbp+plogp+qed | Cn1nccc1C=CC(=O)NC(CO)C(=O)[O-] | CCC(C)C(NC(=O)C=Cc1ccnn1C)C(=O)[O-] | {
"plogp": {
"source": -3.83,
"target": -2.6,
"change": 1.23
},
"qed": {
"source": 0.56,
"target": 0.72,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.75,
"change": 0.21
},
"mutagenicity": {
... | 4 | train | seen | CCC(C)C(NC(=O)C=Cc1ccnn1C)C(=O)[O-] | bbbp+plogp+qed |
mumoinstruct:train:f3edf6b5bb78c7c8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Clc1ccc2c(N3CCCNCCN(c4ccnc5cc(Cl)ccc45)CCCNCC3)ccnc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> Clc1ccc2c(N3CCNCCNCC3)ccnc2c1 </SMILES> | {"source_smiles": "Clc1ccc2c(N3CCCNCCN(c4ccnc5cc(Cl)ccc45)CCCNCC3)ccnc2c1", "properties": {"plogp": {"source": -25.79, "target": -10.32, "change": 15.47}, "qed": {"source": 0.37, "target": 0.84, "change": 0.47}, "drd2": {"source": 0.1, "target": 0.47, "change": 0.37}, "bbbp": {"source": 0.68, "target": 0.93, "change": ... | bbbp+plogp+qed | Clc1ccc2c(N3CCCNCCN(c4ccnc5cc(Cl)ccc45)CCCNCC3)ccnc2c1 | Clc1ccc2c(N3CCNCCNCC3)ccnc2c1 | {
"plogp": {
"source": -25.79,
"target": -10.32,
"change": 15.47
},
"qed": {
"source": 0.37,
"target": 0.84,
"change": 0.47
},
"drd2": {
"source": 0.1,
"target": 0.47,
"change": 0.37
},
"bbbp": {
"source": 0.68,
"target": 0.93,
"change": 0.25
},
"mutagen... | 4 | train | seen | Clc1ccc2c(N3CCNCCNCC3)ccnc2c1 | bbbp+plogp+qed |
mumoinstruct:train:4b33d3c74fbaa40c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(NC(=O)C(=O)NC2CCC([NH+](C)C)C2)c(N(C)C)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1ccc(NC(=O)C(=O)NC2CCCC2)c(N(C)C)n1 </SMILES> | {"source_smiles": "Cc1ccc(NC(=O)C(=O)NC2CCC([NH+](C)C)C2)c(N(C)C)n1", "properties": {"plogp": {"source": -3.14, "target": 0.35, "change": 3.49}, "qed": {"source": 0.65, "target": 0.83, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.95, "change": 0.36}, "muta... | bbbp+plogp+qed | Cc1ccc(NC(=O)C(=O)NC2CCC([NH+](C)C)C2)c(N(C)C)n1 | Cc1ccc(NC(=O)C(=O)NC2CCCC2)c(N(C)C)n1 | {
"plogp": {
"source": -3.14,
"target": 0.35,
"change": 3.49
},
"qed": {
"source": 0.65,
"target": 0.83,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.95,
"change": 0.36
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(NC(=O)C(=O)NC2CCCC2)c(N(C)C)n1 | bbbp+plogp+qed |
mumoinstruct:train:ebd468f36c4e0e02 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]=C(NCC1CC[NH+](C)CC1)NC1CCC(SC)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC[NH+]=C(NCC(C)C)NC1CCC(SC)C1 </SMILES> | {"source_smiles": "CC[NH+]=C(NCC1CC[NH+](C)CC1)NC1CCC(SC)C1", "properties": {"plogp": {"source": -5.31, "target": -2.94, "change": 2.37}, "qed": {"source": 0.38, "target": 0.5, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.22, "target": 0.57, "change": 0.35}, "mutagenic... | bbbp+plogp+qed | CC[NH+]=C(NCC1CC[NH+](C)CC1)NC1CCC(SC)C1 | CC[NH+]=C(NCC(C)C)NC1CCC(SC)C1 | {
"plogp": {
"source": -5.31,
"target": -2.94,
"change": 2.37
},
"qed": {
"source": 0.38,
"target": 0.5,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.22,
"target": 0.57,
"change": 0.35
},
"mutagenicity... | 1 | train | seen | CC[NH+]=C(NCC(C)C)NC1CCC(SC)C1 | bbbp+plogp+qed |
mumoinstruct:train:43354b8857a2d383 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CCN(CC)C1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21 </SMILES> | {"source_smiles": "NC1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21", "properties": {"plogp": {"source": -2.64, "target": -1.59, "change": 1.05}, "qed": {"source": 0.72, "target": 0.88, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.92, "change": 0.2}, "mutagenicity": {"s... | bbbp+plogp+qed | NC1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21 | CCN(CC)C1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21 | {
"plogp": {
"source": -2.64,
"target": -1.59,
"change": 1.05
},
"qed": {
"source": 0.72,
"target": 0.88,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.92,
"change": 0.2
},
"mutagenicity": {
... | 0 | train | seen | CCN(CC)C1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21 | bbbp+plogp+qed |
mumoinstruct:train:1054aedd704188b6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CC(=O)NCc2ccccc2F)cc1S(=O)(=O)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> COc1ccc(CC(=O)NCc2ccccc2F)cc1OC </SMILES> | {"source_smiles": "COc1ccc(CC(=O)NCc2ccccc2F)cc1S(=O)(=O)N1CCOCC1", "properties": {"plogp": {"source": 0.78, "target": 2.0, "change": 1.22}, "qed": {"source": 0.73, "target": 0.89, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.75, "target": 0.97, "change": 0.22}, "mutageni... | bbbp+plogp+qed | COc1ccc(CC(=O)NCc2ccccc2F)cc1S(=O)(=O)N1CCOCC1 | COc1ccc(CC(=O)NCc2ccccc2F)cc1OC | {
"plogp": {
"source": 0.78,
"target": 2,
"change": 1.22
},
"qed": {
"source": 0.73,
"target": 0.89,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.75,
"target": 0.97,
"change": 0.22
},
"mutagenicity": {
"s... | 1 | train | seen | COc1ccc(CC(=O)NCc2ccccc2F)cc1OC | bbbp+plogp+qed |
mumoinstruct:train:301b819f75830226 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(C)(N)C3)nc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21", "properties": {"plogp": {"source": -2.2, "target": -0.65, "change": 1.55}, "qed": {"source": 0.71, "target": 0.87, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.13, "target": 0.37, "change": 0.24}, "mutage... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(C)(N)C3)nc21 | {
"plogp": {
"source": -2.2,
"target": -0.65,
"change": 1.55
},
"qed": {
"source": 0.71,
"target": 0.87,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.13,
"target": 0.37,
"change": 0.24
},
"mutagenicity": {
... | 0 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(C)(N)C3)nc21 | bbbp+plogp+qed |
mumoinstruct:train:4f307c1616922a8a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCC(C[NH2+]C2CCOC3(CCOC3)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CSC1CCC(C[NH2+]C2CCOC3(CCOC3)C2)C1 </SMILES> | {"source_smiles": "CC[NH+]1CCC(C[NH2+]C2CCOC3(CCOC3)C2)CC1", "properties": {"plogp": {"source": -5.94, "target": -3.76, "change": 2.18}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.48, "target": 0.91, "change": 0.43}, "mutagenic... | bbbp+plogp+qed | CC[NH+]1CCC(C[NH2+]C2CCOC3(CCOC3)C2)CC1 | CSC1CCC(C[NH2+]C2CCOC3(CCOC3)C2)C1 | {
"plogp": {
"source": -5.94,
"target": -3.76,
"change": 2.18
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.48,
"target": 0.91,
"change": 0.43
},
"mutagenicit... | 1 | train | seen | CSC1CCC(C[NH2+]C2CCOC3(CCOC3)C2)C1 | bbbp+plogp+qed |
mumoinstruct:train:24d2b4cb75186094 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3cnc[nH]3)c2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCC3CC3)c2)n1 </SMILES> | {"source_smiles": "COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3cnc[nH]3)c2)n1", "properties": {"plogp": {"source": 1.71, "target": 2.87, "change": 1.16}, "qed": {"source": 0.19, "target": 0.35, "change": 0.16}, "drd2": {"source": 0.05, "target": 0.5, "change": 0.45}, "bbbp": {"source": 0.2, "target": 0.6... | bbbp+plogp+qed | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3cnc[nH]3)c2)n1 | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCC3CC3)c2)n1 | {
"plogp": {
"source": 1.71,
"target": 2.87,
"change": 1.16
},
"qed": {
"source": 0.19,
"target": 0.35,
"change": 0.16
},
"drd2": {
"source": 0.05,
"target": 0.5,
"change": 0.45
},
"bbbp": {
"source": 0.2,
"target": 0.64,
"change": 0.44
},
"mutagenicity"... | 0 | train | seen | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCC3CC3)c2)n1 | bbbp+plogp+qed |
mumoinstruct:train:91e94c13962b3295 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCN(Cc1cccs1)C(=O)NC1CCC([NH+](C)C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> C[NH+](C)CCN(Cc1cccs1)C(=O)NC1CCCC1 </SMILES> | {"source_smiles": "C[NH+](C)CCN(Cc1cccs1)C(=O)NC1CCC([NH+](C)C)C1", "properties": {"plogp": {"source": -4.18, "target": -0.79, "change": 3.39}, "qed": {"source": 0.61, "target": 0.82, "change": 0.21}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.63, "target": 0.87, "change": 0.24}, "mu... | bbbp+plogp+qed | C[NH+](C)CCN(Cc1cccs1)C(=O)NC1CCC([NH+](C)C)C1 | C[NH+](C)CCN(Cc1cccs1)C(=O)NC1CCCC1 | {
"plogp": {
"source": -4.18,
"target": -0.79,
"change": 3.39
},
"qed": {
"source": 0.61,
"target": 0.82,
"change": 0.21
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.63,
"target": 0.87,
"change": 0.24
},
"mutagenicit... | 2 | train | seen | C[NH+](C)CCN(Cc1cccs1)C(=O)NC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:5ce13c1333747582 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CN1CC=C(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 </SMILES> | {"source_smiles": "Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2", "properties": {"plogp": {"source": -0.85, "target": 0.74, "change": 1.59}, "qed": {"source": 0.37, "target": 0.55, "change": 0.18}, "drd2": {"source": 0.02, "target": 0.24, "change": 0.22}, "bbbp": {"source": 0.41, "ta... | bbbp+plogp+qed | Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2 | CN1CC=C(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 | {
"plogp": {
"source": -0.85,
"target": 0.74,
"change": 1.59
},
"qed": {
"source": 0.37,
"target": 0.55,
"change": 0.18
},
"drd2": {
"source": 0.02,
"target": 0.24,
"change": 0.22
},
"bbbp": {
"source": 0.41,
"target": 0.95,
"change": 0.54
},
"mutagenici... | 0 | train | seen | CN1CC=C(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:987bb427e65e15de | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(C)NC(=O)NCc1ccc(CS(=O)(=O)NC)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CCC(C)NC(=O)NCc1ccc(F)cc1 </SMILES> | {"source_smiles": "CCC(C)NC(=O)NCc1ccc(CS(=O)(=O)NC)cc1", "properties": {"plogp": {"source": 0.04, "target": 1.31, "change": 1.27}, "qed": {"source": 0.71, "target": 0.81, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.98, "change": 0.27}, "mutagenicity": {"s... | bbbp+plogp+qed | CCC(C)NC(=O)NCc1ccc(CS(=O)(=O)NC)cc1 | CCC(C)NC(=O)NCc1ccc(F)cc1 | {
"plogp": {
"source": 0.04,
"target": 1.31,
"change": 1.27
},
"qed": {
"source": 0.71,
"target": 0.81,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.98,
"change": 0.27
},
"mutagenicity": {
... | 0 | train | seen | CCC(C)NC(=O)NCc1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:7d4b56d800251071 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(N2CCSCC2)c(C(=O)[O-])c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> NS(=O)(=O)c1ccc(N2CCSCC2)c(Cl)c1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(N2CCSCC2)c(C(=O)[O-])c1", "properties": {"plogp": {"source": -1.75, "target": 0.47, "change": 2.22}, "qed": {"source": 0.79, "target": 0.9, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.3, "target": 0.78, "change": 0.48}, "mutagenicity": ... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(N2CCSCC2)c(C(=O)[O-])c1 | NS(=O)(=O)c1ccc(N2CCSCC2)c(Cl)c1 | {
"plogp": {
"source": -1.75,
"target": 0.47,
"change": 2.22
},
"qed": {
"source": 0.79,
"target": 0.9,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.3,
"target": 0.78,
"change": 0.48
},
"mutagenicity": {
... | 1 | train | seen | NS(=O)(=O)c1ccc(N2CCSCC2)c(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:405b2a7b9f5e537f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC[NH+]1CCC(N(C)C(=O)c2ccc(F)c(S(=O)(=O)NC(C)C)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CC1CCCC(N(C)C(=O)c2ccc(F)c(S(=O)(=O)NC(C)C)c2)C1 </SMILES> | {"source_smiles": "CCC[NH+]1CCC(N(C)C(=O)c2ccc(F)c(S(=O)(=O)NC(C)C)c2)CC1", "properties": {"plogp": {"source": -1.38, "target": 0.67, "change": 2.05}, "qed": {"source": 0.72, "target": 0.87, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.44, "target": 0.96, "change": 0.5... | bbbp+plogp+qed | CCC[NH+]1CCC(N(C)C(=O)c2ccc(F)c(S(=O)(=O)NC(C)C)c2)CC1 | CC1CCCC(N(C)C(=O)c2ccc(F)c(S(=O)(=O)NC(C)C)c2)C1 | {
"plogp": {
"source": -1.38,
"target": 0.67,
"change": 2.05
},
"qed": {
"source": 0.72,
"target": 0.87,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.44,
"target": 0.96,
"change": 0.52
},
"mutagenicity... | 4 | train | seen | CC1CCCC(N(C)C(=O)c2ccc(F)c(S(=O)(=O)NC(C)C)c2)C1 | bbbp+plogp+qed |
mumoinstruct:train:114e3a43bf7f7493 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1nc(C(=O)NCc2ccc(N3CCNC(=O)C3)c(F)c2)c[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cc1ccccc1C(=O)NCc1ccc(N2CCNC(=O)C2)c(F)c1 </SMILES> | {"source_smiles": "CCc1nc(C(=O)NCc2ccc(N3CCNC(=O)C3)c(F)c2)c[nH]1", "properties": {"plogp": {"source": -0.55, "target": 1.01, "change": 1.56}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.94, "change": 0.21}, "mutage... | bbbp+plogp+qed | CCc1nc(C(=O)NCc2ccc(N3CCNC(=O)C3)c(F)c2)c[nH]1 | Cc1ccccc1C(=O)NCc1ccc(N2CCNC(=O)C2)c(F)c1 | {
"plogp": {
"source": -0.55,
"target": 1.01,
"change": 1.56
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.94,
"change": 0.21
},
"mutagenicity": {
... | 2 | train | seen | Cc1ccccc1C(=O)NCc1ccc(N2CCNC(=O)C2)c(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:c72eb369bc1c9fc0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1", "properties": {"plogp": {"source": -0.06, "target": 1.05, "change": 1.11}, "qed": {"source": 0.3, "target": 0.47, "change": 0.17}, "drd2": {"source": 0.37, "target": 0.8, "change": 0.43}, "bbbp": {"source": 0.21, "target": 0.... | bbbp+plogp+qed | CNS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12 | {
"plogp": {
"source": -0.06,
"target": 1.05,
"change": 1.11
},
"qed": {
"source": 0.3,
"target": 0.47,
"change": 0.17
},
"drd2": {
"source": 0.37,
"target": 0.8,
"change": 0.43
},
"bbbp": {
"source": 0.21,
"target": 0.52,
"change": 0.31
},
"mutagenicity... | 1 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12 | bbbp+plogp+qed |
mumoinstruct:train:6a8d537759131038 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)cc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1OC </SMILES> | {"source_smiles": "COc1ccc(C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)cc1OC", "properties": {"plogp": {"source": 1.6, "target": 2.95, "change": 1.35}, "qed": {"source": 0.73, "target": 0.94, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.34, "target": 0.92, "change": 0.58}, "mutagenici... | bbbp+plogp+qed | COc1ccc(C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)cc1OC | COc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1OC | {
"plogp": {
"source": 1.6,
"target": 2.95,
"change": 1.35
},
"qed": {
"source": 0.73,
"target": 0.94,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.34,
"target": 0.92,
"change": 0.58
},
"mutagenicity": {
... | 4 | train | seen | COc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1OC | bbbp+plogp+qed |
mumoinstruct:train:29035b183aa7699c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CC(=O)O)C(N)=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CC(=O)O)C(N)=O", "properties": {"plogp": {"source": -1.97, "target": -0.6, "change": 1.37}, "qed": {"source": 0.36, "target": 0.78, "change": 0.42}, "drd2": {"source": 0.01, "target": 0.37, "change": 0.36}, "bbbp": {"source": 0.24, "target": 0.69, "chang... | bbbp+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CC(=O)O)C(N)=O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | {
"plogp": {
"source": -1.97,
"target": -0.6,
"change": 1.37
},
"qed": {
"source": 0.36,
"target": 0.78,
"change": 0.42
},
"drd2": {
"source": 0.01,
"target": 0.37,
"change": 0.36
},
"bbbp": {
"source": 0.24,
"target": 0.69,
"change": 0.45
},
"mutagenici... | 1 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | bbbp+plogp+qed |
mumoinstruct:train:b4afc6f760bc7eeb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCNCCNCCNC(=O)c1c(O)c2ccccc2[nH]c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CN(C)CCCNC(=O)c1c(O)c2ccccc2[nH]c1=O </SMILES> | {"source_smiles": "NCCNCCNCCNC(=O)c1c(O)c2ccccc2[nH]c1=O", "properties": {"plogp": {"source": -1.39, "target": 0.22, "change": 1.61}, "qed": {"source": 0.33, "target": 0.71, "change": 0.38}, "drd2": {"source": 0.37, "target": 0.02, "change": -0.35}, "bbbp": {"source": 0.63, "target": 0.85, "change": 0.22}, "mutagenicit... | bbbp+plogp+qed | NCCNCCNCCNC(=O)c1c(O)c2ccccc2[nH]c1=O | CN(C)CCCNC(=O)c1c(O)c2ccccc2[nH]c1=O | {
"plogp": {
"source": -1.39,
"target": 0.22,
"change": 1.61
},
"qed": {
"source": 0.33,
"target": 0.71,
"change": 0.38
},
"drd2": {
"source": 0.37,
"target": 0.02,
"change": -0.35
},
"bbbp": {
"source": 0.63,
"target": 0.85,
"change": 0.22
},
"mutagenic... | 0 | train | seen | CN(C)CCCNC(=O)c1c(O)c2ccccc2[nH]c1=O | bbbp+plogp+qed |
mumoinstruct:train:9546c14ad01cf6de | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)C(=O)Nc1cccnc1C(=O)Nc1nccs1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CC(C)(C)C(=O)Nc1cccnc1C(=O)Nc1nccs1 </SMILES> | {"source_smiles": "O=C(O)C(=O)Nc1cccnc1C(=O)Nc1nccs1", "properties": {"plogp": {"source": -0.07, "target": 1.29, "change": 1.36}, "qed": {"source": 0.72, "target": 0.91, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.82, "change": 0.35}, "mutagenicity": {"so... | bbbp+plogp+qed | O=C(O)C(=O)Nc1cccnc1C(=O)Nc1nccs1 | CC(C)(C)C(=O)Nc1cccnc1C(=O)Nc1nccs1 | {
"plogp": {
"source": -0.07,
"target": 1.29,
"change": 1.36
},
"qed": {
"source": 0.72,
"target": 0.91,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.82,
"change": 0.35
},
"mutagenicity": {
... | 4 | train | seen | CC(C)(C)C(=O)Nc1cccnc1C(=O)Nc1nccs1 | bbbp+plogp+qed |
mumoinstruct:train:a8826e47328d2ef9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C(=O)NNC(=O)c2ccncc2)cc1S(=O)(=O)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)nc1 </SMILES> | {"source_smiles": "Cc1ccc(C(=O)NNC(=O)c2ccncc2)cc1S(=O)(=O)N1CCOCC1", "properties": {"plogp": {"source": -0.14, "target": 0.97, "change": 1.11}, "qed": {"source": 0.72, "target": 0.88, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.83, "change": 0.48}, "muta... | bbbp+plogp+qed | Cc1ccc(C(=O)NNC(=O)c2ccncc2)cc1S(=O)(=O)N1CCOCC1 | Cc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)nc1 | {
"plogp": {
"source": -0.14,
"target": 0.97,
"change": 1.11
},
"qed": {
"source": 0.72,
"target": 0.88,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.83,
"change": 0.48
},
"mutagenicity": {
... | 4 | train | seen | Cc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)nc1 | bbbp+plogp+qed |
mumoinstruct:train:79a1833460c83d0f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ncnc(N2CCNC(=O)CC2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> COC1CCN(c2ncnc(C)c2C#Cc2ccc(N)nc2)CC1 </SMILES> | {"source_smiles": "Cc1ncnc(N2CCNC(=O)CC2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -4.48, "target": 0.01, "change": 4.49}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.71, "target": 0.93, "change": 0.22}, "mutagenicity... | bbbp+plogp+qed | Cc1ncnc(N2CCNC(=O)CC2)c1C#Cc1ccc(N)nc1 | COC1CCN(c2ncnc(C)c2C#Cc2ccc(N)nc2)CC1 | {
"plogp": {
"source": -4.48,
"target": 0.01,
"change": 4.49
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.71,
"target": 0.93,
"change": 0.22
},
"mutagenicity"... | 2 | train | seen | COC1CCN(c2ncnc(C)c2C#Cc2ccc(N)nc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:bd654493fc2f1c8d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(CNC(=S)NC(=O)c2ccco2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> O=C(NC(=S)NCc1ccc(Cl)cc1)c1ccco1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(CNC(=S)NC(=O)c2ccco2)cc1", "properties": {"plogp": {"source": 0.11, "target": 1.71, "change": 1.6}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.85, "change": 0.34}, "mutagenicity":... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(CNC(=S)NC(=O)c2ccco2)cc1 | O=C(NC(=S)NCc1ccc(Cl)cc1)c1ccco1 | {
"plogp": {
"source": 0.11,
"target": 1.71,
"change": 1.6
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.85,
"change": 0.34
},
"mutagenicity": {
... | 1 | train | seen | O=C(NC(=S)NCc1ccc(Cl)cc1)c1ccco1 | bbbp+plogp+qed |
mumoinstruct:train:b5ca505b8c5913bd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CC1CC(O)CN1C(=O)c1ccc(Br)cc1N </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CC(C)(C)C1CC(O)CN1C(=O)c1ccc(Br)cc1N </SMILES> | {"source_smiles": "C[NH+](C)CC1CC(O)CN1C(=O)c1ccc(Br)cc1N", "properties": {"plogp": {"source": -2.99, "target": -0.01, "change": 2.98}, "qed": {"source": 0.66, "target": 0.77, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.97, "change": 0.59}, "mutagenicity"... | bbbp+plogp+qed | C[NH+](C)CC1CC(O)CN1C(=O)c1ccc(Br)cc1N | CC(C)(C)C1CC(O)CN1C(=O)c1ccc(Br)cc1N | {
"plogp": {
"source": -2.99,
"target": -0.01,
"change": 2.98
},
"qed": {
"source": 0.66,
"target": 0.77,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.97,
"change": 0.59
},
"mutagenicity": {
... | 0 | train | seen | CC(C)(C)C1CC(O)CN1C(=O)c1ccc(Br)cc1N | bbbp+plogp+qed |
mumoinstruct:train:945c8ffd6cda693d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=C(C1CCCO1)N1CCN(C(=S)Nc2ccccc2)CC1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1", "properties": {"plogp": {"source": -0.88, "target": 0.32, "change": 1.2}, "qed": {"source": 0.71, "target": 0.84, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.98, "change": 0.3}, "mutage... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1 | O=C(C1CCCO1)N1CCN(C(=S)Nc2ccccc2)CC1 | {
"plogp": {
"source": -0.88,
"target": 0.32,
"change": 1.2
},
"qed": {
"source": 0.71,
"target": 0.84,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.98,
"change": 0.3
},
"mutagenicity": {
... | 1 | train | seen | O=C(C1CCCO1)N1CCN(C(=S)Nc2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:eecd386a413b5ee8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1cc2c(cc1Cl)CCCN(C(=S)NCCc1ccc(Cl)cc1)C2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> S=C(NCCc1ccc(Cl)cc1)N1CCc2ccccc2C1 </SMILES> | {"source_smiles": "Oc1cc2c(cc1Cl)CCCN(C(=S)NCCc1ccc(Cl)cc1)C2", "properties": {"plogp": {"source": -0.97, "target": 2.41, "change": 3.38}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.4, "target": 0.03, "change": -0.37}, "bbbp": {"source": 0.49, "target": 0.95, "change": 0.46}, "mutagen... | bbbp+plogp+qed | Oc1cc2c(cc1Cl)CCCN(C(=S)NCCc1ccc(Cl)cc1)C2 | S=C(NCCc1ccc(Cl)cc1)N1CCc2ccccc2C1 | {
"plogp": {
"source": -0.97,
"target": 2.41,
"change": 3.38
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0.4,
"target": 0.03,
"change": -0.37
},
"bbbp": {
"source": 0.49,
"target": 0.95,
"change": 0.46
},
"mutagenici... | 1 | train | seen | S=C(NCCc1ccc(Cl)cc1)N1CCc2ccccc2C1 | bbbp+plogp+qed |
mumoinstruct:train:34f9d677dbbce884 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2 </SMILES> | {"source_smiles": "O=C(O)CNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2", "properties": {"plogp": {"source": -17.66, "target": -16.64, "change": 1.02}, "qed": {"source": 0.77, "target": 0.91, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.93, "change": 0.37}, "mutageni... | bbbp+plogp+qed | O=C(O)CNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2 | CCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2 | {
"plogp": {
"source": -17.66,
"target": -16.64,
"change": 1.02
},
"qed": {
"source": 0.77,
"target": 0.91,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.93,
"change": 0.37
},
"mutagenicity": {... | 1 | train | seen | CCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2 | bbbp+plogp+qed |
mumoinstruct:train:40f2d56b8170cf49 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CC5CCC(C4)O5)n3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccc(C4CC4)cn3)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CC5CCC(C4)O5)n3)C2)cc1", "properties": {"plogp": {"source": -1.36, "target": 1.17, "change": 2.53}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.04, "target": 0.01, "change": -0.03}, "bbbp": {"source": 0.58, "target": 0.92, "change": 0... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CC5CCC(C4)O5)n3)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3ccc(C4CC4)cn3)C2)cc1 | {
"plogp": {
"source": -1.36,
"target": 1.17,
"change": 2.53
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0.04,
"target": 0.01,
"change": -0.03
},
"bbbp": {
"source": 0.58,
"target": 0.92,
"change": 0.34
},
"mutagenic... | 0 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3ccc(C4CC4)cn3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:716d9add58f90009 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)N1CCN(c2ccccn2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=C(c1ccccc1Cl)N1CCN(c2ccccn2)CC1 </SMILES> | {"source_smiles": "O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)N1CCN(c2ccccn2)CC1", "properties": {"plogp": {"source": 0.71, "target": 1.92, "change": 1.21}, "qed": {"source": 0.7, "target": 0.86, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.78, "target": 0.99, "change": 0.21}, "mu... | bbbp+plogp+qed | O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)N1CCN(c2ccccn2)CC1 | O=C(c1ccccc1Cl)N1CCN(c2ccccn2)CC1 | {
"plogp": {
"source": 0.71,
"target": 1.92,
"change": 1.21
},
"qed": {
"source": 0.7,
"target": 0.86,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.78,
"target": 0.99,
"change": 0.21
},
"mutagenicity": {
... | 2 | train | seen | O=C(c1ccccc1Cl)N1CCN(c2ccccn2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:141aa5d107d4904a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1cccc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> COc1cccc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)c1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1cccc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)c1", "properties": {"plogp": {"source": -0.4, "target": 0.77, "change": 1.17}, "qed": {"source": 0.82, "target": 0.92, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.95, "change": 0.28}, "mutagen... | bbbp+plogp+qed | NS(=O)(=O)c1cccc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)c1 | COc1cccc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)c1 | {
"plogp": {
"source": -0.4,
"target": 0.77,
"change": 1.17
},
"qed": {
"source": 0.82,
"target": 0.92,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.95,
"change": 0.28
},
"mutagenicity": {
... | 2 | train | seen | COc1cccc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)c1 | bbbp+plogp+qed |
mumoinstruct:train:1024bb9f081548d3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC[NH+]1CCC(NC(=O)NC(C)c2c(C)noc2C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> Cc1noc(C)c1C(C)NC(=O)NC1CCC2(CC1)OCCO2 </SMILES> | {"source_smiles": "CCC[NH+]1CCC(NC(=O)NC(C)c2c(C)noc2C)CC1", "properties": {"plogp": {"source": -2.29, "target": -0.72, "change": 1.57}, "qed": {"source": 0.76, "target": 0.89, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.49, "target": 0.99, "change": 0.5}, "mutagenici... | bbbp+plogp+qed | CCC[NH+]1CCC(NC(=O)NC(C)c2c(C)noc2C)CC1 | Cc1noc(C)c1C(C)NC(=O)NC1CCC2(CC1)OCCO2 | {
"plogp": {
"source": -2.29,
"target": -0.72,
"change": 1.57
},
"qed": {
"source": 0.76,
"target": 0.89,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.49,
"target": 0.99,
"change": 0.5
},
"mutagenicity... | 5 | train | seen | Cc1noc(C)c1C(C)NC(=O)NC1CCC2(CC1)OCCO2 | bbbp+plogp+qed |
mumoinstruct:train:19081cef038bce29 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCOCC3)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=C(Nc1ccccc1N1CCOCC1)c1cccc(F)c1 </SMILES> | {"source_smiles": "CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCOCC3)c2)CC1", "properties": {"plogp": {"source": 0.78, "target": 2.07, "change": 1.29}, "qed": {"source": 0.76, "target": 0.95, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.78, "target": 0.99, "change": 0.21}, "m... | bbbp+plogp+qed | CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCOCC3)c2)CC1 | O=C(Nc1ccccc1N1CCOCC1)c1cccc(F)c1 | {
"plogp": {
"source": 0.78,
"target": 2.07,
"change": 1.29
},
"qed": {
"source": 0.76,
"target": 0.95,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.78,
"target": 0.99,
"change": 0.21
},
"mutagenicity": {
... | 1 | train | seen | O=C(Nc1ccccc1N1CCOCC1)c1cccc(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:e83fab8984c136c5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCO)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CC(C)CC(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2 </SMILES> | {"source_smiles": "O=C(NCCO)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2", "properties": {"plogp": {"source": -0.41, "target": 1.78, "change": 2.19}, "qed": {"source": 0.71, "target": 0.93, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.97, "change": 0.33}, "mutagenicit... | bbbp+plogp+qed | O=C(NCCO)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2 | CC(C)CC(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2 | {
"plogp": {
"source": -0.41,
"target": 1.78,
"change": 2.19
},
"qed": {
"source": 0.71,
"target": 0.93,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.97,
"change": 0.33
},
"mutagenicity": {
... | 2 | train | seen | CC(C)CC(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2 | bbbp+plogp+qed |
mumoinstruct:train:ef2026e7fce8aeab | 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> CC(C)CCNC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12 </SMILES> | {"source_smiles": "CC1CCN(c2ccc3nnc(CCC(=O)NCC[NH+]4CCCC4)n3n2)CC1", "properties": {"plogp": {"source": -2.11, "target": 0.86, "change": 2.97}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.59, "target": 0.99, "change": 0.4}, "mut... | bbbp+plogp+qed | CC1CCN(c2ccc3nnc(CCC(=O)NCC[NH+]4CCCC4)n3n2)CC1 | CC(C)CCNC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12 | {
"plogp": {
"source": -2.11,
"target": 0.86,
"change": 2.97
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.59,
"target": 0.99,
"change": 0.4
},
"mutagenicity"... | 2 | train | seen | CC(C)CCNC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12 | bbbp+plogp+qed |
mumoinstruct:train:acd83846976370af | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccnc1-c1cc(N2CCC(C(=O)NC3CS(=O)(=O)CC3O)CC2)ncc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CC(=O)NC1CCN(c2cc(-c3ncccc3C)c(Cl)cn2)CC1 </SMILES> | {"source_smiles": "Cc1cccnc1-c1cc(N2CCC(C(=O)NC3CS(=O)(=O)CC3O)CC2)ncc1Cl", "properties": {"plogp": {"source": -0.94, "target": 1.5, "change": 2.44}, "qed": {"source": 0.71, "target": 0.93, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.6, "target": 0.97, "change": 0.37},... | bbbp+plogp+qed | Cc1cccnc1-c1cc(N2CCC(C(=O)NC3CS(=O)(=O)CC3O)CC2)ncc1Cl | CC(=O)NC1CCN(c2cc(-c3ncccc3C)c(Cl)cn2)CC1 | {
"plogp": {
"source": -0.94,
"target": 1.5,
"change": 2.44
},
"qed": {
"source": 0.71,
"target": 0.93,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.6,
"target": 0.97,
"change": 0.37
},
"mutagenicity": ... | 0 | train | seen | CC(=O)NC1CCN(c2cc(-c3ncccc3C)c(Cl)cn2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:3cb69e7291431553 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)Cc1c(O)ccn(CCc2ccc(S(N)(=O)=O)cc2)c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> COC(=O)Cc1c(O)ccn(CCc2ccccc2)c1=O </SMILES> | {"source_smiles": "COC(=O)Cc1c(O)ccn(CCc2ccc(S(N)(=O)=O)cc2)c1=O", "properties": {"plogp": {"source": -0.65, "target": 0.55, "change": 1.2}, "qed": {"source": 0.7, "target": 0.85, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.52, "target": 0.76, "change": 0.24}, "mutagenic... | bbbp+plogp+qed | COC(=O)Cc1c(O)ccn(CCc2ccc(S(N)(=O)=O)cc2)c1=O | COC(=O)Cc1c(O)ccn(CCc2ccccc2)c1=O | {
"plogp": {
"source": -0.65,
"target": 0.55,
"change": 1.2
},
"qed": {
"source": 0.7,
"target": 0.85,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.52,
"target": 0.76,
"change": 0.24
},
"mutagenicity": {
... | 5 | train | seen | COC(=O)Cc1c(O)ccn(CCc2ccccc2)c1=O | bbbp+plogp+qed |
mumoinstruct:train:205236174e3c4252 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1n[nH]c(C(=O)O)c1Cc1ccc(C(N)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> Cc1n[nH]c(C(=O)O)c1Cc1ccc(C(F)(F)F)cc1 </SMILES> | {"source_smiles": "Cc1n[nH]c(C(=O)O)c1Cc1ccc(C(N)=O)cc1", "properties": {"plogp": {"source": 0.18, "target": 1.42, "change": 1.24}, "qed": {"source": 0.76, "target": 0.91, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.45, "target": 0.66, "change": 0.21}, "mutagenicity": {"... | bbbp+plogp+qed | Cc1n[nH]c(C(=O)O)c1Cc1ccc(C(N)=O)cc1 | Cc1n[nH]c(C(=O)O)c1Cc1ccc(C(F)(F)F)cc1 | {
"plogp": {
"source": 0.18,
"target": 1.42,
"change": 1.24
},
"qed": {
"source": 0.76,
"target": 0.91,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.45,
"target": 0.66,
"change": 0.21
},
"mutagenicity": {
... | 1 | train | seen | Cc1n[nH]c(C(=O)O)c1Cc1ccc(C(F)(F)F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:c2af5690aa426e30 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC1CCN(c2nccc(N3CCC(Oc4ccc(C(C)NC(C)=O)cc4)C3)n2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3cccc(C4CCC4)n3)C2)cc1 </SMILES> | {"source_smiles": "COC1CCN(c2nccc(N3CCC(Oc4ccc(C(C)NC(C)=O)cc4)C3)n2)CC1", "properties": {"plogp": {"source": 0.25, "target": 1.34, "change": 1.09}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.71, "target": 0.92, "change": 0.21}... | bbbp+plogp+qed | COC1CCN(c2nccc(N3CCC(Oc4ccc(C(C)NC(C)=O)cc4)C3)n2)CC1 | CC(=O)NC(C)c1ccc(OC2CCN(c3cccc(C4CCC4)n3)C2)cc1 | {
"plogp": {
"source": 0.25,
"target": 1.34,
"change": 1.09
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.71,
"target": 0.92,
"change": 0.21
},
"mutagenicity"... | 2 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3cccc(C4CCC4)n3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:83476e7749de351d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)c1cnc2[nH]ccc2c1NC1CCN(c2ccc(CO)cn2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> NC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "NC(=O)c1cnc2[nH]ccc2c1NC1CCN(c2ccc(CO)cn2)CC1", "properties": {"plogp": {"source": 0.11, "target": 1.27, "change": 1.16}, "qed": {"source": 0.54, "target": 0.66, "change": 0.12}, "drd2": {"source": 0.03, "target": 0.74, "change": 0.71}, "bbbp": {"source": 0.49, "target": 0.95, "change": 0.46}, "mutag... | bbbp+plogp+qed | NC(=O)c1cnc2[nH]ccc2c1NC1CCN(c2ccc(CO)cn2)CC1 | NC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.11,
"target": 1.27,
"change": 1.16
},
"qed": {
"source": 0.54,
"target": 0.66,
"change": 0.12
},
"drd2": {
"source": 0.03,
"target": 0.74,
"change": 0.71
},
"bbbp": {
"source": 0.49,
"target": 0.95,
"change": 0.46
},
"mutagenicit... | 1 | train | seen | NC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:15378e51a66bb4a4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccccc1OCC(=O)NCC(C)NC(=O)COc1ccccc1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> Cc1ccccc1OCC(=O)NCc1ccccc1 </SMILES> | {"source_smiles": "Cc1ccccc1OCC(=O)NCC(C)NC(=O)COc1ccccc1C", "properties": {"plogp": {"source": 0.91, "target": 2.29, "change": 1.38}, "qed": {"source": 0.71, "target": 0.89, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.96, "change": 0.25}, "mutagenicity":... | bbbp+plogp+qed | Cc1ccccc1OCC(=O)NCC(C)NC(=O)COc1ccccc1C | Cc1ccccc1OCC(=O)NCc1ccccc1 | {
"plogp": {
"source": 0.91,
"target": 2.29,
"change": 1.38
},
"qed": {
"source": 0.71,
"target": 0.89,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.96,
"change": 0.25
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccccc1OCC(=O)NCc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:268087a66020ed23 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> CC(C)(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1", "properties": {"plogp": {"source": 0.14, "target": 1.44, "change": 1.3}, "qed": {"source": 0.59, "target": 0.75, "change": 0.16}, "drd2": {"source": 0.3, "target": 0.78, "change": 0.48}, "bbbp": {"source": 0.68, "target": 0.97, "change": 0... | bbbp+plogp+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 | CC(C)(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": 0.14,
"target": 1.44,
"change": 1.3
},
"qed": {
"source": 0.59,
"target": 0.75,
"change": 0.16
},
"drd2": {
"source": 0.3,
"target": 0.78,
"change": 0.48
},
"bbbp": {
"source": 0.68,
"target": 0.97,
"change": 0.29
},
"mutagenicity"... | 2 | train | seen | CC(C)(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:acbfc337e803fe23 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCCC[NH+]1Cc1ccc(CNC(=O)C[NH+]2CCCCC2CO)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CC1CCCC[NH+]1Cc1ccc(CNC(=O)C2CC=CC2)cc1 </SMILES> | {"source_smiles": "CC1CCCC[NH+]1Cc1ccc(CNC(=O)C[NH+]2CCCCC2CO)cc1", "properties": {"plogp": {"source": -4.45, "target": -1.22, "change": 3.23}, "qed": {"source": 0.53, "target": 0.8, "change": 0.27}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.12, "target": 0.66, "change": 0.54}, "mut... | bbbp+plogp+qed | CC1CCCC[NH+]1Cc1ccc(CNC(=O)C[NH+]2CCCCC2CO)cc1 | CC1CCCC[NH+]1Cc1ccc(CNC(=O)C2CC=CC2)cc1 | {
"plogp": {
"source": -4.45,
"target": -1.22,
"change": 3.23
},
"qed": {
"source": 0.53,
"target": 0.8,
"change": 0.27
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.12,
"target": 0.66,
"change": 0.54
},
"mutagenicity... | 5 | train | seen | CC1CCCC[NH+]1Cc1ccc(CNC(=O)C2CC=CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:425ba9b1a5fb3869 | 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> CC1(C)CC(NS(=O)(=O)c2ccc3ccccc3c2)CC(C)(C)N1 </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": 1.7, "change": 1.91}, "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": 0.94, "change": 0.44}, "mutag... | bbbp+plogp+qed | CC1(C)CC(NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC(C)(C)N1 | CC1(C)CC(NS(=O)(=O)c2ccc3ccccc3c2)CC(C)(C)N1 | {
"plogp": {
"source": -0.21,
"target": 1.7,
"change": 1.91
},
"qed": {
"source": 0.72,
"target": 0.9,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.94,
"change": 0.44
},
"mutagenicity": {
"... | 5 | train | seen | CC1(C)CC(NS(=O)(=O)c2ccc3ccccc3c2)CC(C)(C)N1 | bbbp+plogp+qed |
mumoinstruct:train:d1780d8f3a2fded7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1ccc2[nH]nnc2c1)N1CC(O)C2(CCCO2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> COC1CCCOC12CCN(C(=O)c1ccc3[nH]nnc3c1)CC2 </SMILES> | {"source_smiles": "O=C(c1ccc2[nH]nnc2c1)N1CC(O)C2(CCCO2)C1", "properties": {"plogp": {"source": -2.85, "target": -1.35, "change": 1.5}, "qed": {"source": 0.79, "target": 0.91, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.91, "change": 0.42}, "mutagenicity"... | bbbp+plogp+qed | O=C(c1ccc2[nH]nnc2c1)N1CC(O)C2(CCCO2)C1 | COC1CCCOC12CCN(C(=O)c1ccc3[nH]nnc3c1)CC2 | {
"plogp": {
"source": -2.85,
"target": -1.35,
"change": 1.5
},
"qed": {
"source": 0.79,
"target": 0.91,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.91,
"change": 0.42
},
"mutagenicity": {
... | 4 | train | seen | COC1CCCOC12CCN(C(=O)c1ccc3[nH]nnc3c1)CC2 | bbbp+plogp+qed |
mumoinstruct:train:99912023c834e5d0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) ... | <SMILES> CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.08, "target": 1.43, "change": 1.51}, "qed": {"source": 0.4, "target": 0.52, "change": 0.12}, "drd2": {"source": 0.13, "target": 0.36, "change": 0.23}, "bbbp": {"source": 0.52, "target": 0.... | bbbp+plogp+qed | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.08,
"target": 1.43,
"change": 1.51
},
"qed": {
"source": 0.4,
"target": 0.52,
"change": 0.12
},
"drd2": {
"source": 0.13,
"target": 0.36,
"change": 0.23
},
"bbbp": {
"source": 0.52,
"target": 0.83,
"change": 0.31
},
"mutagenicit... | 4 | train | seen | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:e7fe8fa956e6127e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1OC(=O)N2c3ccc(S(=O)(=O)N4CCOCC4)cc3CC12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CC(=O)NCC1OC(=O)N2c3ccc(-c4ccncc4)cc3CC12 </SMILES> | {"source_smiles": "CC(=O)NCC1OC(=O)N2c3ccc(S(=O)(=O)N4CCOCC4)cc3CC12", "properties": {"plogp": {"source": -1.8, "target": -0.26, "change": 1.54}, "qed": {"source": 0.77, "target": 0.94, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.88, "change": 0.24}, "mut... | bbbp+plogp+qed | CC(=O)NCC1OC(=O)N2c3ccc(S(=O)(=O)N4CCOCC4)cc3CC12 | CC(=O)NCC1OC(=O)N2c3ccc(-c4ccncc4)cc3CC12 | {
"plogp": {
"source": -1.8,
"target": -0.26,
"change": 1.54
},
"qed": {
"source": 0.77,
"target": 0.94,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.88,
"change": 0.24
},
"mutagenicity": {
... | 4 | train | seen | CC(=O)NCC1OC(=O)N2c3ccc(-c4ccncc4)cc3CC12 | bbbp+plogp+qed |
mumoinstruct:train:f9ff390364dd3e62 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1Oc2c(ccc3ccccc23)C(=O)C1C1[NH+]=c2ccccc2=[NH+]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> NC1Oc2c(ccc3ccccc23)C(=O)C1I </SMILES> | {"source_smiles": "NC1Oc2c(ccc3ccccc23)C(=O)C1C1[NH+]=c2ccccc2=[NH+]1", "properties": {"plogp": {"source": -4.94, "target": -0.36, "change": 4.58}, "qed": {"source": 0.47, "target": 0.59, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.9, "change": 0.33}, "mu... | bbbp+plogp+qed | NC1Oc2c(ccc3ccccc23)C(=O)C1C1[NH+]=c2ccccc2=[NH+]1 | NC1Oc2c(ccc3ccccc23)C(=O)C1I | {
"plogp": {
"source": -4.94,
"target": -0.36,
"change": 4.58
},
"qed": {
"source": 0.47,
"target": 0.59,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.9,
"change": 0.33
},
"mutagenicity": {
... | 0 | train | seen | NC1Oc2c(ccc3ccccc23)C(=O)C1I | bbbp+plogp+qed |
mumoinstruct:train:ab4adfad5249fa4e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1Cc2ccc(CNS(=O)(=O)c3c[nH]cn3)cc2N1C(=O)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CCC(=O)NCc1ccc2c(c1)N(C(=O)c1ccccc1)C(C)C2 </SMILES> | {"source_smiles": "CC1Cc2ccc(CNS(=O)(=O)c3c[nH]cn3)cc2N1C(=O)c1ccccc1", "properties": {"plogp": {"source": 0.09, "target": 1.43, "change": 1.34}, "qed": {"source": 0.69, "target": 0.94, "change": 0.25}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.98, "change": 0.27}, "mut... | bbbp+plogp+qed | CC1Cc2ccc(CNS(=O)(=O)c3c[nH]cn3)cc2N1C(=O)c1ccccc1 | CCC(=O)NCc1ccc2c(c1)N(C(=O)c1ccccc1)C(C)C2 | {
"plogp": {
"source": 0.09,
"target": 1.43,
"change": 1.34
},
"qed": {
"source": 0.69,
"target": 0.94,
"change": 0.25
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.98,
"change": 0.27
},
"mutagenicity": {
... | 0 | train | seen | CCC(=O)NCc1ccc2c(c1)N(C(=O)c1ccccc1)C(C)C2 | bbbp+plogp+qed |
mumoinstruct:train:165792e549f0b166 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CSc1nc2cc(Cl)ccc2s1)N1CCN(C(=O)C2COc3ccccc3O2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> O=C(CSc1nc2cc(Cl)ccc2s1)N1CCCC1 </SMILES> | {"source_smiles": "O=C(CSc1nc2cc(Cl)ccc2s1)N1CCN(C(=O)C2COc3ccccc3O2)CC1", "properties": {"plogp": {"source": 1.12, "target": 2.18, "change": 1.06}, "qed": {"source": 0.52, "target": 0.81, "change": 0.29}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.74, "target": 0.99, "change": 0.25}... | bbbp+plogp+qed | O=C(CSc1nc2cc(Cl)ccc2s1)N1CCN(C(=O)C2COc3ccccc3O2)CC1 | O=C(CSc1nc2cc(Cl)ccc2s1)N1CCCC1 | {
"plogp": {
"source": 1.12,
"target": 2.18,
"change": 1.06
},
"qed": {
"source": 0.52,
"target": 0.81,
"change": 0.29
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.74,
"target": 0.99,
"change": 0.25
},
"mutagenicity"... | 1 | train | seen | O=C(CSc1nc2cc(Cl)ccc2s1)N1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:36367f70b2e804cb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCC(NC(N)=O)C(=O)NC1CCC([NH+](C)C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CCCC(NC(N)=O)C(=O)NC1CCCC1 </SMILES> | {"source_smiles": "CCCC(NC(N)=O)C(=O)NC1CCC([NH+](C)C)C1", "properties": {"plogp": {"source": -3.76, "target": -0.19, "change": 3.57}, "qed": {"source": 0.5, "target": 0.65, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.62, "target": 0.99, "change": 0.37}, "mutagenicity": ... | bbbp+plogp+qed | CCCC(NC(N)=O)C(=O)NC1CCC([NH+](C)C)C1 | CCCC(NC(N)=O)C(=O)NC1CCCC1 | {
"plogp": {
"source": -3.76,
"target": -0.19,
"change": 3.57
},
"qed": {
"source": 0.5,
"target": 0.65,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 0.99,
"change": 0.37
},
"mutagenicity": {
... | 0 | train | seen | CCCC(NC(N)=O)C(=O)NC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:277fad6040e2608c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(O)C#Cc1ccc(C(=O)NCCC(=O)O)s1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> Cc1ccc(CNC(=O)c2ccc(C#CC(C)(C)O)s2)cc1 </SMILES> | {"source_smiles": "CC(C)(O)C#Cc1ccc(C(=O)NCCC(=O)O)s1", "properties": {"plogp": {"source": -0.22, "target": 1.5, "change": 1.72}, "qed": {"source": 0.72, "target": 0.86, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.67, "change": 0.2}, "mutagenicity": {"sou... | bbbp+plogp+qed | CC(C)(O)C#Cc1ccc(C(=O)NCCC(=O)O)s1 | Cc1ccc(CNC(=O)c2ccc(C#CC(C)(C)O)s2)cc1 | {
"plogp": {
"source": -0.22,
"target": 1.5,
"change": 1.72
},
"qed": {
"source": 0.72,
"target": 0.86,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.67,
"change": 0.2
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccc(CNC(=O)c2ccc(C#CC(C)(C)O)s2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:a397e91eb57c5c88 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCC[NH+]1CCCCC1)NCc1ccc(-n2ccnc2)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CN(C)C(=O)CCNC(=O)NCc1ccc(-n2ccnc2)nc1 </SMILES> | {"source_smiles": "O=C(NCCC[NH+]1CCCCC1)NCc1ccc(-n2ccnc2)nc1", "properties": {"plogp": {"source": -1.73, "target": -0.34, "change": 1.39}, "qed": {"source": 0.64, "target": 0.81, "change": 0.17}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.36, "target": 0.82, "change": 0.46}, "mutagen... | bbbp+plogp+qed | O=C(NCCC[NH+]1CCCCC1)NCc1ccc(-n2ccnc2)nc1 | CN(C)C(=O)CCNC(=O)NCc1ccc(-n2ccnc2)nc1 | {
"plogp": {
"source": -1.73,
"target": -0.34,
"change": 1.39
},
"qed": {
"source": 0.64,
"target": 0.81,
"change": 0.17
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.36,
"target": 0.82,
"change": 0.46
},
"mutagenicit... | 1 | train | seen | CN(C)C(=O)CCNC(=O)NCc1ccc(-n2ccnc2)nc1 | bbbp+plogp+qed |
mumoinstruct:train:992ed84ad6f85c0c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4ccno4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4ccno4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.7, "target": 0.69, "change": 1.39}, "qed": {"source": 0.76, "target": 0.9, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.89, "change": 0.36},... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4ccno4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.7,
"target": 0.69,
"change": 1.39
},
"qed": {
"source": 0.76,
"target": 0.9,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.89,
"change": 0.36
},
"mutagenicity": {
... | 5 | train | seen | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:7a2e8835310710fd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCC1CC[NH+](CC(=O)NCC2COc3ccccc3O2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> O=C(C[NH+]1CCCC1)NCC1COc2ccccc2O1 </SMILES> | {"source_smiles": "C[NH+](C)CCC1CC[NH+](CC(=O)NCC2COc3ccccc3O2)CC1", "properties": {"plogp": {"source": -4.3, "target": -2.93, "change": 1.37}, "qed": {"source": 0.57, "target": 0.79, "change": 0.22}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.64, "target": 0.86, "change": 0.22}, "m... | bbbp+plogp+qed | C[NH+](C)CCC1CC[NH+](CC(=O)NCC2COc3ccccc3O2)CC1 | O=C(C[NH+]1CCCC1)NCC1COc2ccccc2O1 | {
"plogp": {
"source": -4.3,
"target": -2.93,
"change": 1.37
},
"qed": {
"source": 0.57,
"target": 0.79,
"change": 0.22
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.64,
"target": 0.86,
"change": 0.22
},
"mutagenic... | 1 | train | seen | O=C(C[NH+]1CCCC1)NCC1COc2ccccc2O1 | bbbp+plogp+qed |
mumoinstruct:train:3841c561e70fe343 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1ncnc1NC(=O)N1CCCC([NH+]2CCCC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> Cn1ncnc1NC(=O)N1CCCC(c2ccccc2)CC1 </SMILES> | {"source_smiles": "Cn1ncnc1NC(=O)N1CCCC([NH+]2CCCC2)CC1", "properties": {"plogp": {"source": -6.81, "target": -2.86, "change": 3.95}, "qed": {"source": 0.8, "target": 0.93, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.36, "target": 0.99, "change": 0.63}, "mutagenicity"... | bbbp+plogp+qed | Cn1ncnc1NC(=O)N1CCCC([NH+]2CCCC2)CC1 | Cn1ncnc1NC(=O)N1CCCC(c2ccccc2)CC1 | {
"plogp": {
"source": -6.81,
"target": -2.86,
"change": 3.95
},
"qed": {
"source": 0.8,
"target": 0.93,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.36,
"target": 0.99,
"change": 0.63
},
"mutagenicity... | 5 | train | seen | Cn1ncnc1NC(=O)N1CCCC(c2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:a034ac5fb819bb0b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCN(C(=O)CN2CC3C[NH2+]CCN3C2=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CC(C)N(C)C(=O)CN1CC2C[NH2+]CCN2C1=O </SMILES> | {"source_smiles": "C[NH+]1CCN(C(=O)CN2CC3C[NH2+]CCN3C2=O)CC1", "properties": {"plogp": {"source": -7.04, "target": -4.2, "change": 2.84}, "qed": {"source": 0.54, "target": 0.67, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.26, "target": 0.72, "change": 0.46}, "mutageni... | bbbp+plogp+qed | C[NH+]1CCN(C(=O)CN2CC3C[NH2+]CCN3C2=O)CC1 | CC(C)N(C)C(=O)CN1CC2C[NH2+]CCN2C1=O | {
"plogp": {
"source": -7.04,
"target": -4.2,
"change": 2.84
},
"qed": {
"source": 0.54,
"target": 0.67,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.26,
"target": 0.72,
"change": 0.46
},
"mutagenicity... | 1 | train | seen | CC(C)N(C)C(=O)CN1CC2C[NH2+]CCN2C1=O | bbbp+plogp+qed |
mumoinstruct:train:421d1e5ad72d78be | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nnc(C2OC(OC3C=CC4C5Cc6ccc(O)c7c6C4(CCN5C)C3O7)C(O)C(O)C2O)o1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> COC1C=CC2C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 </SMILES> | {"source_smiles": "Cc1nnc(C2OC(OC3C=CC4C5Cc6ccc(O)c7c6C4(CCN5C)C3O7)C(O)C(O)C2O)o1", "properties": {"plogp": {"source": -22.68, "target": -20.45, "change": 2.23}, "qed": {"source": 0.43, "target": 0.8, "change": 0.37}, "drd2": {"source": 0.04, "target": 0.44, "change": 0.4}, "bbbp": {"source": 0.52, "target": 0.99, "ch... | bbbp+plogp+qed | Cc1nnc(C2OC(OC3C=CC4C5Cc6ccc(O)c7c6C4(CCN5C)C3O7)C(O)C(O)C2O)o1 | COC1C=CC2C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 | {
"plogp": {
"source": -22.68,
"target": -20.45,
"change": 2.23
},
"qed": {
"source": 0.43,
"target": 0.8,
"change": 0.37
},
"drd2": {
"source": 0.04,
"target": 0.44,
"change": 0.4
},
"bbbp": {
"source": 0.52,
"target": 0.99,
"change": 0.47
},
"mutagenic... | 0 | train | seen | COC1C=CC2C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 | bbbp+plogp+qed |
mumoinstruct:train:a5b16310d778a410 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCOCC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O", "properties": {"plogp": {"source": -4.51, "target": 0.68, "change": 5.19}, "qed": {"source": 0.75, "target": 0.93, "change": 0.18}, "drd2": {"source": 0.04, "target": 0.0, "change": -0.04}, "bbbp": {"source": 0.15, "target": 0.51, "change": 0.36}, "mut... | bbbp+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCOCC3)c(F)cc2c1=O | {
"plogp": {
"source": -4.51,
"target": 0.68,
"change": 5.19
},
"qed": {
"source": 0.75,
"target": 0.93,
"change": 0.18
},
"drd2": {
"source": 0.04,
"target": 0,
"change": -0.04
},
"bbbp": {
"source": 0.15,
"target": 0.51,
"change": 0.36
},
"mutagenicity... | 4 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCOCC3)c(F)cc2c1=O | bbbp+plogp+qed |
mumoinstruct:train:ca5286946517e19d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)N(C)CCC(C)O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC(O)CCN(C)C(=O)Nc1cc(Cl)ccc1N1CCCC(C)C1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)N(C)CCC(C)O)CC1", "properties": {"plogp": {"source": -1.66, "target": 1.14, "change": 2.8}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.28, "target": 0.97, "change": 0.69}, "mutageni... | bbbp+plogp+qed | CC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)N(C)CCC(C)O)CC1 | CC(O)CCN(C)C(=O)Nc1cc(Cl)ccc1N1CCCC(C)C1 | {
"plogp": {
"source": -1.66,
"target": 1.14,
"change": 2.8
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.28,
"target": 0.97,
"change": 0.69
},
"mutagenicity": {
... | 0 | train | seen | CC(O)CCN(C)C(=O)Nc1cc(Cl)ccc1N1CCCC(C)C1 | bbbp+plogp+qed |
mumoinstruct:train:8b6d806d16289192 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(N4CCOCC4)c3F)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3nc(C)ccc3F)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(N4CCOCC4)c3F)C2)cc1", "properties": {"plogp": {"source": -0.22, "target": 0.87, "change": 1.09}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.62, "target": 0.91, "change": 0.29}, ... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(N4CCOCC4)c3F)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3nc(C)ccc3F)C2)cc1 | {
"plogp": {
"source": -0.22,
"target": 0.87,
"change": 1.09
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.62,
"target": 0.91,
"change": 0.29
},
"mutagenicity... | 0 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3nc(C)ccc3F)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:79f69674b946c462 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1cccc(C(=O)NCC(c2cccs2)N2CCOCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> COc1cccc(C(=O)NCC(c2cccs2)N2CCOCC2)c1 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1cccc(C(=O)NCC(c2cccs2)N2CCOCC2)c1", "properties": {"plogp": {"source": -0.11, "target": 0.91, "change": 1.02}, "qed": {"source": 0.72, "target": 0.87, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.95, "change": 0.23}, "mutage... | bbbp+plogp+qed | CNS(=O)(=O)c1cccc(C(=O)NCC(c2cccs2)N2CCOCC2)c1 | COc1cccc(C(=O)NCC(c2cccs2)N2CCOCC2)c1 | {
"plogp": {
"source": -0.11,
"target": 0.91,
"change": 1.02
},
"qed": {
"source": 0.72,
"target": 0.87,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.95,
"change": 0.23
},
"mutagenicity": {
... | 4 | train | seen | COc1cccc(C(=O)NCC(c2cccs2)N2CCOCC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:1c43d01546fb8504 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCN(C(=O)c2ccnc(OCC[NH+](C)C)c2)CC1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> Cc1ccc(COc2cc(C(=O)N3CCC(C)C(O)C3)ccn2)s1 </SMILES> | {"source_smiles": "CC1CCN(C(=O)c2ccnc(OCC[NH+](C)C)c2)CC1O", "properties": {"plogp": {"source": -3.12, "target": 0.24, "change": 3.36}, "qed": {"source": 0.77, "target": 0.92, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.19, "target": 0.88, "change": 0.69}, "mutagenici... | bbbp+plogp+qed | CC1CCN(C(=O)c2ccnc(OCC[NH+](C)C)c2)CC1O | Cc1ccc(COc2cc(C(=O)N3CCC(C)C(O)C3)ccn2)s1 | {
"plogp": {
"source": -3.12,
"target": 0.24,
"change": 3.36
},
"qed": {
"source": 0.77,
"target": 0.92,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.19,
"target": 0.88,
"change": 0.69
},
"mutagenicity... | 0 | train | seen | Cc1ccc(COc2cc(C(=O)N3CCC(C)C(O)C3)ccn2)s1 | bbbp+plogp+qed |
mumoinstruct:train:c3d524e73cd4ad42 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCC1CCC[NH+]1Cc1cccc(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> COCC1CCC[NH+]1Cc1cccc(OC(F)(F)F)c1 </SMILES> | {"source_smiles": "COCC1CCC[NH+]1Cc1cccc(O)c1", "properties": {"plogp": {"source": -2.94, "target": -1.86, "change": 1.08}, "qed": {"source": 0.78, "target": 0.89, "change": 0.11}, "drd2": {"source": 0.05, "target": 0.0, "change": -0.05}, "bbbp": {"source": 0.41, "target": 0.87, "change": 0.46}, "mutagenicity": {"sourc... | bbbp+plogp+qed | COCC1CCC[NH+]1Cc1cccc(O)c1 | COCC1CCC[NH+]1Cc1cccc(OC(F)(F)F)c1 | {
"plogp": {
"source": -2.94,
"target": -1.86,
"change": 1.08
},
"qed": {
"source": 0.78,
"target": 0.89,
"change": 0.11
},
"drd2": {
"source": 0.05,
"target": 0,
"change": -0.05
},
"bbbp": {
"source": 0.41,
"target": 0.87,
"change": 0.46
},
"mutagenicit... | 2 | train | seen | COCC1CCC[NH+]1Cc1cccc(OC(F)(F)F)c1 | bbbp+plogp+qed |
mumoinstruct:train:9ab9c0dbf7ca7029 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)C1CCN(C(=O)C2CC[NH+](CC(=O)N3CCCCC3)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> O=C(C[NH+]1CCC(C(=O)N2CCC(c3ccccc3)CC2)CC1)N1CCCCC1 </SMILES> | {"source_smiles": "NC(=O)C1CCN(C(=O)C2CC[NH+](CC(=O)N3CCCCC3)CC2)CC1", "properties": {"plogp": {"source": -2.54, "target": -0.44, "change": 2.1}, "qed": {"source": 0.67, "target": 0.84, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.26, "target": 0.59, "change": 0.33}, "... | bbbp+plogp+qed | NC(=O)C1CCN(C(=O)C2CC[NH+](CC(=O)N3CCCCC3)CC2)CC1 | O=C(C[NH+]1CCC(C(=O)N2CCC(c3ccccc3)CC2)CC1)N1CCCCC1 | {
"plogp": {
"source": -2.54,
"target": -0.44,
"change": 2.1
},
"qed": {
"source": 0.67,
"target": 0.84,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.26,
"target": 0.59,
"change": 0.33
},
"mutagenici... | 1 | train | seen | O=C(C[NH+]1CCC(C(=O)N2CCC(c3ccccc3)CC2)CC1)N1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:28ce09783522e29d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC[NH+]1CCC(CNC(=O)NCC2CCC[NH+](C(C)C)C2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC(C)[NH+]1CCCC(CNC(=O)NCC(C2CC2)C2CC2)C1 </SMILES> | {"source_smiles": "CCC[NH+]1CCC(CNC(=O)NCC2CCC[NH+](C(C)C)C2)C1", "properties": {"plogp": {"source": -5.25, "target": -2.17, "change": 3.08}, "qed": {"source": 0.49, "target": 0.65, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.81, "change": 0.46}, "mutag... | bbbp+plogp+qed | CCC[NH+]1CCC(CNC(=O)NCC2CCC[NH+](C(C)C)C2)C1 | CC(C)[NH+]1CCCC(CNC(=O)NCC(C2CC2)C2CC2)C1 | {
"plogp": {
"source": -5.25,
"target": -2.17,
"change": 3.08
},
"qed": {
"source": 0.49,
"target": 0.65,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.81,
"change": 0.46
},
"mutagenicity... | 2 | train | seen | CC(C)[NH+]1CCCC(CNC(=O)NCC(C2CC2)C2CC2)C1 | 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)c1ccccn1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -20.11, "change": 1.49}, "qed": {"source": 0.34, "target": 0.66, "change": 0.32}, "drd2": {"source": 0.06, "target": 0.88, "change": 0.82}, "bbbp": {"source": 0.52, "target": 0.84, "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)c1ccccn1 | {
"plogp": {
"source": -21.6,
"target": -20.11,
"change": 1.49
},
"qed": {
"source": 0.34,
"target": 0.66,
"change": 0.32
},
"drd2": {
"source": 0.06,
"target": 0.88,
"change": 0.82
},
"bbbp": {
"source": 0.52,
"target": 0.84,
"change": 0.32
},
"mutageni... | 2 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccn1 | 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(C=Cc1ccoc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -20.04, "change": 1.56}, "qed": {"source": 0.34, "target": 0.59, "change": 0.25}, "drd2": {"source": 0.06, "target": 0.5, "change": 0.44}, "bbbp": {"source": 0.52, "target": 0.79, "chan... | bbbp+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(C=Cc1ccoc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -20.04,
"change": 1.56
},
"qed": {
"source": 0.34,
"target": 0.59,
"change": 0.25
},
"drd2": {
"source": 0.06,
"target": 0.5,
"change": 0.44
},
"bbbp": {
"source": 0.52,
"target": 0.79,
"change": 0.27
},
"mutagenic... | 2 | train | seen | O=C(C=Cc1ccoc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+plogp+qed |
mumoinstruct:train:8f1254de965e21fb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCCn1c(=O)[nH]c2sc3c(c2c1=[NH2+])CC(C)(C)OC3 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC1(C)Cc2c(sc3[nH]c(=O)n(CC4CC4)c(=[NH2+])c23)CO1 </SMILES> | {"source_smiles": "C[NH+](C)CCCn1c(=O)[nH]c2sc3c(c2c1=[NH2+])CC(C)(C)OC3", "properties": {"plogp": {"source": -4.24, "target": -1.94, "change": 2.3}, "qed": {"source": 0.63, "target": 0.84, "change": 0.21}, "drd2": {"source": 0.02, "target": 0.02, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.94, "change": 0.45}... | bbbp+plogp+qed | C[NH+](C)CCCn1c(=O)[nH]c2sc3c(c2c1=[NH2+])CC(C)(C)OC3 | CC1(C)Cc2c(sc3[nH]c(=O)n(CC4CC4)c(=[NH2+])c23)CO1 | {
"plogp": {
"source": -4.24,
"target": -1.94,
"change": 2.3
},
"qed": {
"source": 0.63,
"target": 0.84,
"change": 0.21
},
"drd2": {
"source": 0.02,
"target": 0.02,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.94,
"change": 0.45
},
"mutagenicity"... | 0 | train | seen | CC1(C)Cc2c(sc3[nH]c(=O)n(CC4CC4)c(=[NH2+])c23)CO1 | bbbp+plogp+qed |
mumoinstruct:train:24e959c115aa0937 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC[NH+](C)CC1CCN(C(=O)NCc2cc[nH+]c(N3CCCC3)c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> COC1CCCN(C(=O)NCc2cc[nH+]c(N3CCCC3)c2)C1 </SMILES> | {"source_smiles": "CCC[NH+](C)CC1CCN(C(=O)NCc2cc[nH+]c(N3CCCC3)c2)C1", "properties": {"plogp": {"source": -3.22, "target": -1.32, "change": 1.9}, "qed": {"source": 0.75, "target": 0.91, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.38, "target": 0.95, "change": 0.57}, "... | bbbp+plogp+qed | CCC[NH+](C)CC1CCN(C(=O)NCc2cc[nH+]c(N3CCCC3)c2)C1 | COC1CCCN(C(=O)NCc2cc[nH+]c(N3CCCC3)c2)C1 | {
"plogp": {
"source": -3.22,
"target": -1.32,
"change": 1.9
},
"qed": {
"source": 0.75,
"target": 0.91,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.38,
"target": 0.95,
"change": 0.57
},
"mutagenicity... | 2 | train | seen | COC1CCCN(C(=O)NCc2cc[nH+]c(N3CCCC3)c2)C1 | bbbp+plogp+qed |
mumoinstruct:train:5f13f5275bc0c62e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(c3ccccn3)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> O=C(CN1CCN(c2ccccn2)CC1)Nc1cc(C(F)(F)F)ccc1Cl </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(c3ccccn3)CC2)c1", "properties": {"plogp": {"source": 0.8, "target": 2.12, "change": 1.32}, "qed": {"source": 0.74, "target": 0.86, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.03, "change": 0.02}, "bbbp": {"source": 0.74, "target": 0.97, "change": 0.23},... | bbbp+plogp+qed | CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(c3ccccn3)CC2)c1 | O=C(CN1CCN(c2ccccn2)CC1)Nc1cc(C(F)(F)F)ccc1Cl | {
"plogp": {
"source": 0.8,
"target": 2.12,
"change": 1.32
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.03,
"change": 0.02
},
"bbbp": {
"source": 0.74,
"target": 0.97,
"change": 0.23
},
"mutagenicity... | 1 | train | seen | O=C(CN1CCN(c2ccccn2)CC1)Nc1cc(C(F)(F)F)ccc1Cl | bbbp+plogp+qed |
mumoinstruct:train:5d58b16a100e39b9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCNC(=O)C1CCN(c2ccc(F)cc2)C1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> O=C(NCc1ccncc1)C1CCN(c2ccc(F)cc2)C1=O </SMILES> | {"source_smiles": "C[NH+](C)CCNC(=O)C1CCN(c2ccc(F)cc2)C1=O", "properties": {"plogp": {"source": -2.54, "target": 0.38, "change": 2.92}, "qed": {"source": 0.72, "target": 0.88, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.95, "change": 0.37}, "mutagenicity"... | bbbp+plogp+qed | C[NH+](C)CCNC(=O)C1CCN(c2ccc(F)cc2)C1=O | O=C(NCc1ccncc1)C1CCN(c2ccc(F)cc2)C1=O | {
"plogp": {
"source": -2.54,
"target": 0.38,
"change": 2.92
},
"qed": {
"source": 0.72,
"target": 0.88,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.95,
"change": 0.37
},
"mutagenicity": {
... | 1 | train | seen | O=C(NCc1ccncc1)C1CCN(c2ccc(F)cc2)C1=O | bbbp+plogp+qed |
mumoinstruct:train:e2da8fe85700cc48 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3C)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(CCN3C)C1O5 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3C)C1O5", "properties": {"plogp": {"source": -22.44, "target": -21.16, "change": 1.28}, "qed": {"source": 0.38, "target": 0.7, "change": 0.32}, "drd2": {"source": 0.02, "target": 0.46, "change": 0.44}, "bbbp": {"source": 0.49, "target": 0.91, "change... | bbbp+plogp+qed | CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 | {
"plogp": {
"source": -22.44,
"target": -21.16,
"change": 1.28
},
"qed": {
"source": 0.38,
"target": 0.7,
"change": 0.32
},
"drd2": {
"source": 0.02,
"target": 0.46,
"change": 0.44
},
"bbbp": {
"source": 0.49,
"target": 0.91,
"change": 0.42
},
"mutageni... | 4 | train | seen | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 | bbbp+plogp+qed |
mumoinstruct:train:480dee79925054fd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)cc1F </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)cc1F </SMILES> | {"source_smiles": "Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)cc1F", "properties": {"plogp": {"source": -3.05, "target": 1.25, "change": 4.3}, "qed": {"source": 0.71, "target": 0.91, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.75, "change": 0.26}, "muta... | bbbp+plogp+qed | Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)cc1F | Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)cc1F | {
"plogp": {
"source": -3.05,
"target": 1.25,
"change": 4.3
},
"qed": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.75,
"change": 0.26
},
"mutagenicity": {
... | 1 | train | seen | Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)cc1F | bbbp+plogp+qed |
mumoinstruct:train:11fcaa1627257866 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)C(=O)C[NH+]1CCC(NC(=O)NC2CCCCC2CO)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> O=C(NC1CCCCC1)NC1CCCCC1CO </SMILES> | {"source_smiles": "CN(C)C(=O)C[NH+]1CCC(NC(=O)NC2CCCCC2CO)CC1", "properties": {"plogp": {"source": -3.83, "target": 0.19, "change": 4.02}, "qed": {"source": 0.52, "target": 0.72, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.96, "change": 0.45}, "mutagenicit... | bbbp+plogp+qed | CN(C)C(=O)C[NH+]1CCC(NC(=O)NC2CCCCC2CO)CC1 | O=C(NC1CCCCC1)NC1CCCCC1CO | {
"plogp": {
"source": -3.83,
"target": 0.19,
"change": 4.02
},
"qed": {
"source": 0.52,
"target": 0.72,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.96,
"change": 0.45
},
"mutagenicity": {
... | 4 | train | seen | O=C(NC1CCCCC1)NC1CCCCC1CO | bbbp+plogp+qed |
mumoinstruct:train:4443e02115dc89a7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH2+]C(C)CC1CCCCC[NH2+]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> CC(CC1CCCCC[NH2+]1)[NH2+]CC1CCCCC1 </SMILES> | {"source_smiles": "CC[NH2+]C(C)CC1CCCCC[NH2+]1", "properties": {"plogp": {"source": -8.46, "target": -6.44, "change": 2.02}, "qed": {"source": 0.61, "target": 0.74, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.43, "target": 0.68, "change": 0.25}, "mutagenicity": {"sourc... | bbbp+plogp+qed | CC[NH2+]C(C)CC1CCCCC[NH2+]1 | CC(CC1CCCCC[NH2+]1)[NH2+]CC1CCCCC1 | {
"plogp": {
"source": -8.46,
"target": -6.44,
"change": 2.02
},
"qed": {
"source": 0.61,
"target": 0.74,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.43,
"target": 0.68,
"change": 0.25
},
"mutagenicity... | 5 | train | seen | CC(CC1CCCCC[NH2+]1)[NH2+]CC1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:4eb87ac21fc12b0b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(OCC(O)CN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> Fc1ccc(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3ccccc32)cc1 </SMILES> | {"source_smiles": "COc1ccc(OCC(O)CN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1", "properties": {"plogp": {"source": 1.95, "target": 3.34, "change": 1.39}, "qed": {"source": 0.33, "target": 0.46, "change": 0.13}, "drd2": {"source": 0.2, "target": 0.73, "change": 0.53}, "bbbp": {"source": 0.53, "target": 0.97, "change": 0.44... | bbbp+plogp+qed | COc1ccc(OCC(O)CN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | Fc1ccc(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3ccccc32)cc1 | {
"plogp": {
"source": 1.95,
"target": 3.34,
"change": 1.39
},
"qed": {
"source": 0.33,
"target": 0.46,
"change": 0.13
},
"drd2": {
"source": 0.2,
"target": 0.73,
"change": 0.53
},
"bbbp": {
"source": 0.53,
"target": 0.97,
"change": 0.44
},
"mutagenicity... | 2 | train | seen | Fc1ccc(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3ccccc32)cc1 | bbbp+plogp+qed |
mumoinstruct:train:1e515a6b131707f2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(CCO)c2cc(N3CCNCC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> O=C(O)c1cn(C2CCC2)c2cc(N3CCNCC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(CCO)c2cc(N3CCNCC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -0.71, "target": 0.52, "change": 1.23}, "qed": {"source": 0.74, "target": 0.89, "change": 0.15}, "drd2": {"source": 0.04, "target": 0.06, "change": 0.02}, "bbbp": {"source": 0.11, "target": 0.31, "change": 0.2}, "mutagenici... | bbbp+plogp+qed | O=C(O)c1cn(CCO)c2cc(N3CCNCC3)c(F)cc2c1=O | O=C(O)c1cn(C2CCC2)c2cc(N3CCNCC3)c(F)cc2c1=O | {
"plogp": {
"source": -0.71,
"target": 0.52,
"change": 1.23
},
"qed": {
"source": 0.74,
"target": 0.89,
"change": 0.15
},
"drd2": {
"source": 0.04,
"target": 0.06,
"change": 0.02
},
"bbbp": {
"source": 0.11,
"target": 0.31,
"change": 0.2
},
"mutagenicit... | 0 | train | seen | O=C(O)c1cn(C2CCC2)c2cc(N3CCNCC3)c(F)cc2c1=O | bbbp+plogp+qed |
mumoinstruct:train:ad47762a3f46aeb0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(F)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.18, "target": -26.05, "change": 3.13}, "qed": {"source": 0.16, "target": 0.58, "change": 0.42}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"sourc... | bbbp+plogp+qed | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5c(F)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.18,
"target": -26.05,
"change": 3.13
},
"qed": {
"source": 0.16,
"target": 0.58,
"change": 0.42
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.3,
"target": 0.98,
"change": 0.68
},
"mutageni... | 2 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5c(F)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+plogp+qed |
mumoinstruct:train:b37111ad23c36ce9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH2+]C(CC)C1([NH+](C)C)CCCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> CC[NH2+]C(CC)C1([NH+](C)c2ccccc2)CCCCC1 </SMILES> | {"source_smiles": "CC[NH2+]C(CC)C1([NH+](C)C)CCCCC1", "properties": {"plogp": {"source": -4.11, "target": -2.54, "change": 1.57}, "qed": {"source": 0.65, "target": 0.79, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.96, "change": 0.23}, "mutagenicity": {"so... | bbbp+plogp+qed | CC[NH2+]C(CC)C1([NH+](C)C)CCCCC1 | CC[NH2+]C(CC)C1([NH+](C)c2ccccc2)CCCCC1 | {
"plogp": {
"source": -4.11,
"target": -2.54,
"change": 1.57
},
"qed": {
"source": 0.65,
"target": 0.79,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.96,
"change": 0.23
},
"mutagenicity": {
... | 4 | train | seen | CC[NH2+]C(CC)C1([NH+](C)c2ccccc2)CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:f2bb444171d10f02 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C#CCNCC(=O)NCCc1ccc(O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> CCC(=O)NCCc1ccc(O)cc1 </SMILES> | {"source_smiles": "C#CCNCC(=O)NCCc1ccc(O)cc1", "properties": {"plogp": {"source": -0.33, "target": 1.16, "change": 1.49}, "qed": {"source": 0.49, "target": 0.76, "change": 0.27}, "drd2": {"source": 0.21, "target": 0.01, "change": -0.2}, "bbbp": {"source": 0.38, "target": 0.66, "change": 0.28}, "mutagenicity": {"source"... | bbbp+plogp+qed | C#CCNCC(=O)NCCc1ccc(O)cc1 | CCC(=O)NCCc1ccc(O)cc1 | {
"plogp": {
"source": -0.33,
"target": 1.16,
"change": 1.49
},
"qed": {
"source": 0.49,
"target": 0.76,
"change": 0.27
},
"drd2": {
"source": 0.21,
"target": 0.01,
"change": -0.2
},
"bbbp": {
"source": 0.38,
"target": 0.66,
"change": 0.28
},
"mutagenici... | 4 | train | seen | CCC(=O)NCCc1ccc(O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:88e8099ef7b56544 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1COC(CNC(=O)c2cccs2)C1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> C[NH+](C)C1COC(CNC(=O)c2cccs2)C1OCc1cccc(F)c1 </SMILES> | {"source_smiles": "C[NH+](C)C1COC(CNC(=O)c2cccs2)C1O", "properties": {"plogp": {"source": -4.14, "target": -2.02, "change": 2.12}, "qed": {"source": 0.64, "target": 0.76, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.12, "target": 0.56, "change": 0.44}, "mutagenicity": {"s... | bbbp+plogp+qed | C[NH+](C)C1COC(CNC(=O)c2cccs2)C1O | C[NH+](C)C1COC(CNC(=O)c2cccs2)C1OCc1cccc(F)c1 | {
"plogp": {
"source": -4.14,
"target": -2.02,
"change": 2.12
},
"qed": {
"source": 0.64,
"target": 0.76,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.12,
"target": 0.56,
"change": 0.44
},
"mutagenicity": {
... | 0 | train | seen | C[NH+](C)C1COC(CNC(=O)c2cccs2)C1OCc1cccc(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:dc8097002c620b3e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CO)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CCC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES> | {"source_smiles": "NC(CO)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1", "properties": {"plogp": {"source": -4.13, "target": -2.35, "change": 1.78}, "qed": {"source": 0.62, "target": 0.81, "change": 0.19}, "drd2": {"source": 0.12, "target": 0.73, "change": 0.61}, "bbbp": {"source": 0.76, "target": 0.99, "cha... | bbbp+plogp+qed | NC(CO)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 | CCC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | {
"plogp": {
"source": -4.13,
"target": -2.35,
"change": 1.78
},
"qed": {
"source": 0.62,
"target": 0.81,
"change": 0.19
},
"drd2": {
"source": 0.12,
"target": 0.73,
"change": 0.61
},
"bbbp": {
"source": 0.76,
"target": 0.99,
"change": 0.23
},
"mutagenic... | 4 | train | seen | CCC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | bbbp+plogp+qed |
mumoinstruct:train:89036e796669205d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CC(N)=O)[NH2+]Cc1ccnc(OC2CCOC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CC([NH2+]Cc1ccnc(OC2CCOC2)c1)C1CCCCC1 </SMILES> | {"source_smiles": "CC(CC(N)=O)[NH2+]Cc1ccnc(OC2CCOC2)c1", "properties": {"plogp": {"source": -3.24, "target": -1.15, "change": 2.09}, "qed": {"source": 0.71, "target": 0.88, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.63, "target": 0.84, "change": 0.21}, "mutagenicity"... | bbbp+plogp+qed | CC(CC(N)=O)[NH2+]Cc1ccnc(OC2CCOC2)c1 | CC([NH2+]Cc1ccnc(OC2CCOC2)c1)C1CCCCC1 | {
"plogp": {
"source": -3.24,
"target": -1.15,
"change": 2.09
},
"qed": {
"source": 0.71,
"target": 0.88,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.63,
"target": 0.84,
"change": 0.21
},
"mutagenicity... | 0 | train | seen | CC([NH2+]Cc1ccnc(OC2CCOC2)c1)C1CCCCC1 | bbbp+plogp+qed |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.