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:0793201aa0371c23 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> Cc1cc(NC(=O)CCN2CCN(C)CC2)ccc1Br </SMILES> | {"source_smiles": "CN1CCN(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1", "properties": {"plogp": {"source": -0.18, "target": 1.48, "change": 1.66}, "qed": {"source": 0.79, "target": 0.91, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.77, "target": 0.99, "change": 0.22}, "mutagenicit... | bbbp+plogp+qed | CN1CCN(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 | Cc1cc(NC(=O)CCN2CCN(C)CC2)ccc1Br | {
"plogp": {
"source": -0.18,
"target": 1.48,
"change": 1.66
},
"qed": {
"source": 0.79,
"target": 0.91,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.77,
"target": 0.99,
"change": 0.22
},
"mutagenicity"... | 0 | train | seen | Cc1cc(NC(=O)CCN2CCN(C)CC2)ccc1Br | bbbp+plogp+qed |
mumoinstruct:train:657ab598ad8e9be4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C[NH+]1CCCCC1CO)c1ccco1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> O=C(C[NH+]1CCCCC1c1ccccc1Cl)c1ccco1 </SMILES> | {"source_smiles": "O=C(C[NH+]1CCCCC1CO)c1ccco1", "properties": {"plogp": {"source": -3.57, "target": -0.78, "change": 2.79}, "qed": {"source": 0.7, "target": 0.88, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.45, "target": 0.91, "change": 0.46}, "mutagenicity": {"sourc... | bbbp+plogp+qed | O=C(C[NH+]1CCCCC1CO)c1ccco1 | O=C(C[NH+]1CCCCC1c1ccccc1Cl)c1ccco1 | {
"plogp": {
"source": -3.57,
"target": -0.78,
"change": 2.79
},
"qed": {
"source": 0.7,
"target": 0.88,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.45,
"target": 0.91,
"change": 0.46
},
"mutagenicity... | 4 | train | seen | O=C(C[NH+]1CCCCC1c1ccccc1Cl)c1ccco1 | bbbp+plogp+qed |
mumoinstruct:train:e75b76723b319694 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCC[NH+]1CCCCC1)C(=O)Nc1cccc(N2CCCC2=O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(NCCCC1CCCC1)C(=O)Nc1cccc(N2CCCC2=O)c1 </SMILES> | {"source_smiles": "O=C(NCCC[NH+]1CCCCC1)C(=O)Nc1cccc(N2CCCC2=O)c1", "properties": {"plogp": {"source": -1.61, "target": 1.48, "change": 3.09}, "qed": {"source": 0.5, "target": 0.61, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.44, "target": 0.96, "change": 0.52}, "mutagen... | bbbp+plogp+qed | O=C(NCCC[NH+]1CCCCC1)C(=O)Nc1cccc(N2CCCC2=O)c1 | O=C(NCCCC1CCCC1)C(=O)Nc1cccc(N2CCCC2=O)c1 | {
"plogp": {
"source": -1.61,
"target": 1.48,
"change": 3.09
},
"qed": {
"source": 0.5,
"target": 0.61,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.44,
"target": 0.96,
"change": 0.52
},
"mutagenicity": {
... | 0 | train | seen | O=C(NCCCC1CCCC1)C(=O)Nc1cccc(N2CCCC2=O)c1 | bbbp+plogp+qed |
mumoinstruct:train:aa0a421cc9bbda9e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(CC(=O)NCc2cccc(NC(=O)C3CCC3)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(CN1CCCC1)NCc1cccc(NC(=O)C2CCC2)c1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(CC(=O)NCc2cccc(NC(=O)C3CCC3)c2)CC1", "properties": {"plogp": {"source": -1.33, "target": 1.46, "change": 2.79}, "qed": {"source": 0.65, "target": 0.85, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.98, "change": 0.34}, "mutag... | bbbp+plogp+qed | CC[NH+]1CCN(CC(=O)NCc2cccc(NC(=O)C3CCC3)c2)CC1 | O=C(CN1CCCC1)NCc1cccc(NC(=O)C2CCC2)c1 | {
"plogp": {
"source": -1.33,
"target": 1.46,
"change": 2.79
},
"qed": {
"source": 0.65,
"target": 0.85,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.98,
"change": 0.34
},
"mutagenicity":... | 2 | train | seen | O=C(CN1CCCC1)NCc1cccc(NC(=O)C2CCC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:e7f65be9ef35a333 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> Cc1cccc(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)c1 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)cc1", "properties": {"plogp": {"source": 0.93, "target": 1.94, "change": 1.01}, "qed": {"source": 0.8, "target": 0.94, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.95, "change": 0.27}, "m... | bbbp+plogp+qed | CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)cc1 | Cc1cccc(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)c1 | {
"plogp": {
"source": 0.93,
"target": 1.94,
"change": 1.01
},
"qed": {
"source": 0.8,
"target": 0.94,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.95,
"change": 0.27
},
"mutagenicity": {
... | 5 | train | seen | Cc1cccc(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)c1 | bbbp+plogp+qed |
mumoinstruct:train:047d9df64791afab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1c(=O)n(C)c2cc(S(=O)(=O)NCC(=O)O)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CCCNS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C </SMILES> | {"source_smiles": "Cn1c(=O)n(C)c2cc(S(=O)(=O)NCC(=O)O)ccc21", "properties": {"plogp": {"source": -1.12, "target": -0.09, "change": 1.03}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.43, "target": 0.84, "change": 0.41}, "mutagenicit... | bbbp+plogp+qed | Cn1c(=O)n(C)c2cc(S(=O)(=O)NCC(=O)O)ccc21 | CCCNS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C | {
"plogp": {
"source": -1.12,
"target": -0.09,
"change": 1.03
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.43,
"target": 0.84,
"change": 0.41
},
"mutagenicity": {
... | 4 | train | seen | CCCNS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C | bbbp+plogp+qed |
mumoinstruct:train:b92981aac88ac243 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C(=O)NCC(c2ccco2)[NH+](C)C)c2ccccc2n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> Cc1cc(C(=O)NCC(C)C)c2ccccc2n1 </SMILES> | {"source_smiles": "Cc1cc(C(=O)NCC(c2ccco2)[NH+](C)C)c2ccccc2n1", "properties": {"plogp": {"source": -0.75, "target": 2.07, "change": 2.82}, "qed": {"source": 0.75, "target": 0.9, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.99, "change": 0.32}, "mutagenici... | bbbp+plogp+qed | Cc1cc(C(=O)NCC(c2ccco2)[NH+](C)C)c2ccccc2n1 | Cc1cc(C(=O)NCC(C)C)c2ccccc2n1 | {
"plogp": {
"source": -0.75,
"target": 2.07,
"change": 2.82
},
"qed": {
"source": 0.75,
"target": 0.9,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.99,
"change": 0.32
},
"mutagenicity": {
... | 2 | train | seen | Cc1cc(C(=O)NCC(C)C)c2ccccc2n1 | bbbp+plogp+qed |
mumoinstruct:train:e445b5ecda55b3be | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC1CCC(n2cnc3c(O)ncnc32)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> OCC1CCC(n2cnc3c(NC4CC4)ccnc32)O1 </SMILES> | {"source_smiles": "OCC1CCC(n2cnc3c(O)ncnc32)O1", "properties": {"plogp": {"source": -2.1, "target": -0.81, "change": 1.29}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.03, "change": 0.03}, "bbbp": {"source": 0.57, "target": 0.86, "change": 0.29}, "mutagenicity": {"source... | bbbp+plogp+qed | OCC1CCC(n2cnc3c(O)ncnc32)O1 | OCC1CCC(n2cnc3c(NC4CC4)ccnc32)O1 | {
"plogp": {
"source": -2.1,
"target": -0.81,
"change": 1.29
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.03,
"change": 0.03
},
"bbbp": {
"source": 0.57,
"target": 0.86,
"change": 0.29
},
"mutagenicity"... | 5 | train | seen | OCC1CCC(n2cnc3c(NC4CC4)ccnc32)O1 | bbbp+plogp+qed |
mumoinstruct:train:1b32e5e2d825237a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1=C(C(N)=O)C(c2cccc(O)c2)n2ncnc2N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CC1=C(C(N)=O)C(c2ccc(Cl)cc2Cl)n2ncnc2N1 </SMILES> | {"source_smiles": "CC1=C(C(N)=O)C(c2cccc(O)c2)n2ncnc2N1", "properties": {"plogp": {"source": -1.35, "target": -0.23, "change": 1.12}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.72, "target": 0.93, "change": 0.21}, "mutagenicity... | bbbp+plogp+qed | CC1=C(C(N)=O)C(c2cccc(O)c2)n2ncnc2N1 | CC1=C(C(N)=O)C(c2ccc(Cl)cc2Cl)n2ncnc2N1 | {
"plogp": {
"source": -1.35,
"target": -0.23,
"change": 1.12
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.72,
"target": 0.93,
"change": 0.21
},
"mutagenicit... | 0 | train | seen | CC1=C(C(N)=O)C(c2ccc(Cl)cc2Cl)n2ncnc2N1 | bbbp+plogp+qed |
mumoinstruct:train:47c4f0d82d2a821b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(C(=O)NCCC[NH+](C)C)c1[N+](=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCCNC(=O)c1cccc(C)c1[N+](=O)[O-] </SMILES> | {"source_smiles": "Cc1cccc(C(=O)NCCC[NH+](C)C)c1[N+](=O)[O-]", "properties": {"plogp": {"source": -1.51, "target": 1.3, "change": 2.81}, "qed": {"source": 0.44, "target": 0.63, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.99, "change": 0.34}, "mutagenicity... | bbbp+plogp+qed | Cc1cccc(C(=O)NCCC[NH+](C)C)c1[N+](=O)[O-] | CCCNC(=O)c1cccc(C)c1[N+](=O)[O-] | {
"plogp": {
"source": -1.51,
"target": 1.3,
"change": 2.81
},
"qed": {
"source": 0.44,
"target": 0.63,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.99,
"change": 0.34
},
"mutagenicity": {
... | 5 | train | seen | CCCNC(=O)c1cccc(C)c1[N+](=O)[O-] | bbbp+plogp+qed |
mumoinstruct:train:e036f6e33794e6fb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(NC(=O)NCCCC[NH+]2CCC(C)CC2)cc1C(=O)N(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCCCCNC(=O)Nc1ccc(C)c(C(=O)N(C)C)c1 </SMILES> | {"source_smiles": "Cc1ccc(NC(=O)NCCCC[NH+]2CCC(C)CC2)cc1C(=O)N(C)C", "properties": {"plogp": {"source": -0.51, "target": 1.99, "change": 2.5}, "qed": {"source": 0.64, "target": 0.79, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.7, "target": 0.97, "change": 0.27}, "muta... | bbbp+plogp+qed | Cc1ccc(NC(=O)NCCCC[NH+]2CCC(C)CC2)cc1C(=O)N(C)C | CCCCCNC(=O)Nc1ccc(C)c(C(=O)N(C)C)c1 | {
"plogp": {
"source": -0.51,
"target": 1.99,
"change": 2.5
},
"qed": {
"source": 0.64,
"target": 0.79,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.7,
"target": 0.97,
"change": 0.27
},
"mutagenicity":... | 4 | train | seen | CCCCCNC(=O)Nc1ccc(C)c(C(=O)N(C)C)c1 | bbbp+plogp+qed |
mumoinstruct:train:72a022242082fc63 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)C[NH+]1CCC(NC(=O)c2cccc3[nH]ccc23)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CC1CCC(NC(=O)c2cccc3[nH]ccc23)CC1 </SMILES> | {"source_smiles": "NC(=O)C[NH+]1CCC(NC(=O)c2cccc3[nH]ccc23)CC1", "properties": {"plogp": {"source": -2.46, "target": 2.11, "change": 4.57}, "qed": {"source": 0.61, "target": 0.85, "change": 0.24}, "drd2": {"source": 0.03, "target": 0.06, "change": 0.03}, "bbbp": {"source": 0.75, "target": 0.98, "change": 0.23}, "mutage... | bbbp+plogp+qed | NC(=O)C[NH+]1CCC(NC(=O)c2cccc3[nH]ccc23)CC1 | CC1CCC(NC(=O)c2cccc3[nH]ccc23)CC1 | {
"plogp": {
"source": -2.46,
"target": 2.11,
"change": 4.57
},
"qed": {
"source": 0.61,
"target": 0.85,
"change": 0.24
},
"drd2": {
"source": 0.03,
"target": 0.06,
"change": 0.03
},
"bbbp": {
"source": 0.75,
"target": 0.98,
"change": 0.23
},
"mutagenici... | 0 | train | seen | CC1CCC(NC(=O)c2cccc3[nH]ccc23)CC1 | bbbp+plogp+qed |
mumoinstruct:train:d66c1db56c49dcd1 | 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)=CC(=O)Nc1cccnc1C(=O)Nc1nccs1 </SMILES> | {"source_smiles": "O=C(O)C(=O)Nc1cccnc1C(=O)Nc1nccs1", "properties": {"plogp": {"source": -0.07, "target": 1.1, "change": 1.17}, "qed": {"source": 0.72, "target": 0.85, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.83, "change": 0.36}, "mutagenicity": {"sou... | bbbp+plogp+qed | O=C(O)C(=O)Nc1cccnc1C(=O)Nc1nccs1 | CC(C)=CC(=O)Nc1cccnc1C(=O)Nc1nccs1 | {
"plogp": {
"source": -0.07,
"target": 1.1,
"change": 1.17
},
"qed": {
"source": 0.72,
"target": 0.85,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.83,
"change": 0.36
},
"mutagenicity": {
... | 0 | train | seen | CC(C)=CC(=O)Nc1cccnc1C(=O)Nc1nccs1 | bbbp+plogp+qed |
mumoinstruct:train:bbda3803f0daf97e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)NCCNC(=O)c2ccco2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> O=C(NCCNC(=O)c1ccco1)NC1CCCC1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)NCCNC(=O)c2ccco2)C1", "properties": {"plogp": {"source": -3.01, "target": 0.57, "change": 3.58}, "qed": {"source": 0.53, "target": 0.7, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.65, "target": 0.98, "change": 0.33}, "mutagenici... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)NCCNC(=O)c2ccco2)C1 | O=C(NCCNC(=O)c1ccco1)NC1CCCC1 | {
"plogp": {
"source": -3.01,
"target": 0.57,
"change": 3.58
},
"qed": {
"source": 0.53,
"target": 0.7,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.65,
"target": 0.98,
"change": 0.33
},
"mutagenicity"... | 0 | train | seen | O=C(NCCNC(=O)c1ccco1)NC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:e78754a1cbd07378 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1csc(=O)n1CCC(=O)NCc1ccc(C[NH+]2CC(C)CC(C)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> Cc1csc(=O)n1CCC(=O)NCc1ccc(F)cc1 </SMILES> | {"source_smiles": "Cc1csc(=O)n1CCC(=O)NCc1ccc(C[NH+]2CC(C)CC(C)C2)cc1", "properties": {"plogp": {"source": -1.38, "target": 1.12, "change": 2.5}, "qed": {"source": 0.74, "target": 0.92, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.27, "target": 0.96, "change": 0.69}, "mut... | bbbp+plogp+qed | Cc1csc(=O)n1CCC(=O)NCc1ccc(C[NH+]2CC(C)CC(C)C2)cc1 | Cc1csc(=O)n1CCC(=O)NCc1ccc(F)cc1 | {
"plogp": {
"source": -1.38,
"target": 1.12,
"change": 2.5
},
"qed": {
"source": 0.74,
"target": 0.92,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.27,
"target": 0.96,
"change": 0.69
},
"mutagenicity": {
... | 0 | train | seen | Cc1csc(=O)n1CCC(=O)NCc1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:fea54621ba2ee645 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CC1(n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc32)CCC1 </SMILES> | {"source_smiles": "CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21", "properties": {"plogp": {"source": -0.83, "target": 0.2, "change": 1.03}, "qed": {"source": 0.76, "target": 0.88, "change": 0.12}, "drd2": {"source": 0.05, "target": 0.03, "change": -0.02}, "bbbp": {"source": 0.17, "target": 0.43, "change": 0.26}, "mutageni... | bbbp+plogp+qed | CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 | CC1(n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc32)CCC1 | {
"plogp": {
"source": -0.83,
"target": 0.2,
"change": 1.03
},
"qed": {
"source": 0.76,
"target": 0.88,
"change": 0.12
},
"drd2": {
"source": 0.05,
"target": 0.03,
"change": -0.02
},
"bbbp": {
"source": 0.17,
"target": 0.43,
"change": 0.26
},
"mutagenici... | 5 | train | seen | CC1(n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc32)CCC1 | bbbp+plogp+qed |
mumoinstruct:train:bd89b1e1f3c110d4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1ccc(S(=O)(=O)NC(=O)Nc2cc(Cl)cc(Cl)c2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1", "properties": {"plogp": {"source": 0.68, "target": 2.48, "change": 1.8}, "qed": {"source": 0.74, "target": 0.88, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.62, "change": 0.23}, "mutagen... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 | Cc1ccc(S(=O)(=O)NC(=O)Nc2cc(Cl)cc(Cl)c2)cc1 | {
"plogp": {
"source": 0.68,
"target": 2.48,
"change": 1.8
},
"qed": {
"source": 0.74,
"target": 0.88,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.62,
"change": 0.23
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccc(S(=O)(=O)NC(=O)Nc2cc(Cl)cc(Cl)c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:a3fc3b630ac16fdb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C2=NN(C(=O)C[NH+]3CCN(c4ccc(O)cc4)CC3)C(c3ccco3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> COc1ccc(C2=NN(C(=O)CN3CCOCC3)C(c3ccco3)C2)cc1 </SMILES> | {"source_smiles": "COc1ccc(C2=NN(C(=O)C[NH+]3CCN(c4ccc(O)cc4)CC3)C(c3ccco3)C2)cc1", "properties": {"plogp": {"source": -0.91, "target": 0.41, "change": 1.32}, "qed": {"source": 0.59, "target": 0.81, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.09, "target": 0.79, "change"... | bbbp+plogp+qed | COc1ccc(C2=NN(C(=O)C[NH+]3CCN(c4ccc(O)cc4)CC3)C(c3ccco3)C2)cc1 | COc1ccc(C2=NN(C(=O)CN3CCOCC3)C(c3ccco3)C2)cc1 | {
"plogp": {
"source": -0.91,
"target": 0.41,
"change": 1.32
},
"qed": {
"source": 0.59,
"target": 0.81,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.09,
"target": 0.79,
"change": 0.7
},
"mutagenicity": {
... | 0 | train | seen | COc1ccc(C2=NN(C(=O)CN3CCOCC3)C(c3ccco3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:c660831363c68573 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C)Oc2ccc(C#N)cc2C(N2CC[N+](C)(C)CC2=O)C1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC1(C)Oc2ccc(C#N)cc2C(N2CCN(c3ccccc3)C2=O)C1O </SMILES> | {"source_smiles": "CC1(C)Oc2ccc(C#N)cc2C(N2CC[N+](C)(C)CC2=O)C1O", "properties": {"plogp": {"source": -1.94, "target": 0.33, "change": 2.27}, "qed": {"source": 0.78, "target": 0.89, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.16, "target": 0.78, "change": 0.62}, "mutagen... | bbbp+plogp+qed | CC1(C)Oc2ccc(C#N)cc2C(N2CC[N+](C)(C)CC2=O)C1O | CC1(C)Oc2ccc(C#N)cc2C(N2CCN(c3ccccc3)C2=O)C1O | {
"plogp": {
"source": -1.94,
"target": 0.33,
"change": 2.27
},
"qed": {
"source": 0.78,
"target": 0.89,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.16,
"target": 0.78,
"change": 0.62
},
"mutagenicity": {
... | 2 | train | seen | CC1(C)Oc2ccc(C#N)cc2C(N2CCN(c3ccccc3)C2=O)C1O | bbbp+plogp+qed |
mumoinstruct:train:278fb3403e3d3f78 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1cccc(CC[NH+]2CCCC2)c1)N1CC[NH+](C2CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=C(Nc1cccc(CC[NH+]2CCCC2)c1)N1CCCC2CCCC21 </SMILES> | {"source_smiles": "O=C(Nc1cccc(CC[NH+]2CCCC2)c1)N1CC[NH+](C2CC2)CC1", "properties": {"plogp": {"source": -3.33, "target": -0.84, "change": 2.49}, "qed": {"source": 0.68, "target": 0.87, "change": 0.19}, "drd2": {"source": 0.03, "target": 0.01, "change": -0.02}, "bbbp": {"source": 0.43, "target": 0.92, "change": 0.49}, ... | bbbp+plogp+qed | O=C(Nc1cccc(CC[NH+]2CCCC2)c1)N1CC[NH+](C2CC2)CC1 | O=C(Nc1cccc(CC[NH+]2CCCC2)c1)N1CCCC2CCCC21 | {
"plogp": {
"source": -3.33,
"target": -0.84,
"change": 2.49
},
"qed": {
"source": 0.68,
"target": 0.87,
"change": 0.19
},
"drd2": {
"source": 0.03,
"target": 0.01,
"change": -0.02
},
"bbbp": {
"source": 0.43,
"target": 0.92,
"change": 0.49
},
"mutageni... | 2 | train | seen | O=C(Nc1cccc(CC[NH+]2CCCC2)c1)N1CCCC2CCCC21 | bbbp+plogp+qed |
mumoinstruct:train:4872e62bb5801513 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1[nH+]ccn1C1CCCN(C(=O)Cc2ccc(-n3cccn3)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCC1CCCN(C(=O)Cc2ccc(-n3cccn3)cc2)C1 </SMILES> | {"source_smiles": "Cc1[nH+]ccn1C1CCCN(C(=O)Cc2ccc(-n3cccn3)cc2)C1", "properties": {"plogp": {"source": -0.6, "target": 1.21, "change": 1.81}, "qed": {"source": 0.72, "target": 0.87, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.56, "target": 0.98, "change": 0.42}, "muta... | bbbp+plogp+qed | Cc1[nH+]ccn1C1CCCN(C(=O)Cc2ccc(-n3cccn3)cc2)C1 | CCC1CCCN(C(=O)Cc2ccc(-n3cccn3)cc2)C1 | {
"plogp": {
"source": -0.6,
"target": 1.21,
"change": 1.81
},
"qed": {
"source": 0.72,
"target": 0.87,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.56,
"target": 0.98,
"change": 0.42
},
"mutagenicity"... | 4 | train | seen | CCC1CCCN(C(=O)Cc2ccc(-n3cccn3)cc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:1a20270747d0bc8e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(-c2noc(C(C)NC(=O)NCC3CCC[NH+](C)C3)n2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CCC(C)NC(=O)NC(C)c1nc(-c2cccc(OC)c2)no1 </SMILES> | {"source_smiles": "COc1cccc(-c2noc(C(C)NC(=O)NCC3CCC[NH+](C)C3)n2)c1", "properties": {"plogp": {"source": -2.11, "target": 0.69, "change": 2.8}, "qed": {"source": 0.7, "target": 0.85, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.88, "change": 0.29}, "mutag... | bbbp+plogp+qed | COc1cccc(-c2noc(C(C)NC(=O)NCC3CCC[NH+](C)C3)n2)c1 | CCC(C)NC(=O)NC(C)c1nc(-c2cccc(OC)c2)no1 | {
"plogp": {
"source": -2.11,
"target": 0.69,
"change": 2.8
},
"qed": {
"source": 0.7,
"target": 0.85,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.88,
"change": 0.29
},
"mutagenicity": {
... | 0 | train | seen | CCC(C)NC(=O)NC(C)c1nc(-c2cccc(OC)c2)no1 | bbbp+plogp+qed |
mumoinstruct:train:3a5d08fb3180369e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccc(F)cc4c2CC3(O)C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5", "properties": {"plogp": {"source": -28.97, "target": -26.45, "change": 2.52}, "qed": {"source": 0.27, "target": 0.55, "change": 0.28}, "drd2": {"source": 0.04, "target": 0.99, "change": 0.95}, "bbbp": {"source": 0.55, ... | bbbp+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5 | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccc(F)cc4c2CC3(O)C1C5 | {
"plogp": {
"source": -28.97,
"target": -26.45,
"change": 2.52
},
"qed": {
"source": 0.27,
"target": 0.55,
"change": 0.28
},
"drd2": {
"source": 0.04,
"target": 0.99,
"change": 0.95
},
"bbbp": {
"source": 0.55,
"target": 0.96,
"change": 0.41
},
"mutagen... | 4 | train | seen | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccc(F)cc4c2CC3(O)C1C5 | bbbp+plogp+qed |
mumoinstruct:train:5cf7cd99b921e30f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(S(=O)(=O)c2cccc(C(=O)NC3(C(=O)[O-])CCCCC3)c2)CC(C)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> CC1CN(S(=O)(=O)c2cccc(C(=O)NC3CC3)c2)CC(C)O1 </SMILES> | {"source_smiles": "CC1CN(S(=O)(=O)c2cccc(C(=O)NC3(C(=O)[O-])CCCCC3)c2)CC(C)O1", "properties": {"plogp": {"source": -1.55, "target": -0.25, "change": 1.3}, "qed": {"source": 0.74, "target": 0.9, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.32, "target": 0.84, "change": 0.5... | bbbp+plogp+qed | CC1CN(S(=O)(=O)c2cccc(C(=O)NC3(C(=O)[O-])CCCCC3)c2)CC(C)O1 | CC1CN(S(=O)(=O)c2cccc(C(=O)NC3CC3)c2)CC(C)O1 | {
"plogp": {
"source": -1.55,
"target": -0.25,
"change": 1.3
},
"qed": {
"source": 0.74,
"target": 0.9,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.32,
"target": 0.84,
"change": 0.52
},
"mutagenicity": {
... | 1 | train | seen | CC1CN(S(=O)(=O)c2cccc(C(=O)NC3CC3)c2)CC(C)O1 | bbbp+plogp+qed |
mumoinstruct:train:23b88e8f96faa52d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1cccnc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccccc1 </SMILES> | {"source_smiles": "O=C(NCc1cccnc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1", "properties": {"plogp": {"source": 0.08, "target": 1.6, "change": 1.52}, "qed": {"source": 0.52, "target": 0.68, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.26, "change": 0.26}, "bbbp": {"source": 0.67, "target": 0.93, "change": 0.26}, "... | bbbp+plogp+qed | O=C(NCc1cccnc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1 | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccccc1 | {
"plogp": {
"source": 0.08,
"target": 1.6,
"change": 1.52
},
"qed": {
"source": 0.52,
"target": 0.68,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.26,
"change": 0.26
},
"bbbp": {
"source": 0.67,
"target": 0.93,
"change": 0.26
},
"mutagenicity": ... | 1 | train | seen | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:a8acfc0e6321c4b9 | 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(CO)C(N)=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CO)C(N)=O", "properties": {"plogp": {"source": -2.27, "target": 0.32, "change": 2.59}, "qed": {"source": 0.39, "target": 0.9, "change": 0.51}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.12, "target": 0.82, "change": 0.... | bbbp+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CO)C(N)=O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -2.27,
"target": 0.32,
"change": 2.59
},
"qed": {
"source": 0.39,
"target": 0.9,
"change": 0.51
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.12,
"target": 0.82,
"change": 0.7
},
"mutagenicity... | 2 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | bbbp+plogp+qed |
mumoinstruct:train:5961b1ef177ed14d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CC#N </SMILES> | {"source_smiles": "CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC", "properties": {"plogp": {"source": -1.34, "target": -0.26, "change": 1.08}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.1, "target": 0.1, "change": 0.0}, "bbbp": {"source": 0.22, "target": 0.54, "change": 0.32}, "muta... | bbbp+plogp+qed | CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CC#N | {
"plogp": {
"source": -1.34,
"target": -0.26,
"change": 1.08
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0.1,
"target": 0.1,
"change": 0
},
"bbbp": {
"source": 0.22,
"target": 0.54,
"change": 0.32
},
"mutagenicity":... | 2 | train | seen | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CC#N | bbbp+plogp+qed |
mumoinstruct:train:3afffd5b39757da0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccc2c(c1)OCCO2)C1CC(O)CN1C(=O)Nc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(Nc1ccc2c(c1)OCCO2)C1CCCN1C(=O)Nc1ccccc1 </SMILES> | {"source_smiles": "O=C(Nc1ccc2c(c1)OCCO2)C1CC(O)CN1C(=O)Nc1ccccc1", "properties": {"plogp": {"source": 0.13, "target": 1.36, "change": 1.23}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.94, "change": 0.23}, "mutagen... | bbbp+plogp+qed | O=C(Nc1ccc2c(c1)OCCO2)C1CC(O)CN1C(=O)Nc1ccccc1 | O=C(Nc1ccc2c(c1)OCCO2)C1CCCN1C(=O)Nc1ccccc1 | {
"plogp": {
"source": 0.13,
"target": 1.36,
"change": 1.23
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.94,
"change": 0.23
},
"mutagenicity": {
... | 5 | train | seen | O=C(Nc1ccc2c(c1)OCCO2)C1CCCN1C(=O)Nc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:bc4455e9bea3c0f4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)C(C[NH+](C)C)NC(=O)NC(C)(C(=O)[O-])C(F)(F)F </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CCC(NC(=O)NC(C)(C(=O)[O-])C(F)(F)F)C(C)C </SMILES> | {"source_smiles": "CC(C)C(C[NH+](C)C)NC(=O)NC(C)(C(=O)[O-])C(F)(F)F", "properties": {"plogp": {"source": -4.84, "target": -2.09, "change": 2.75}, "qed": {"source": 0.56, "target": 0.78, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.18, "target": 0.79, "change": 0.61}, "mut... | bbbp+plogp+qed | CC(C)C(C[NH+](C)C)NC(=O)NC(C)(C(=O)[O-])C(F)(F)F | CCC(NC(=O)NC(C)(C(=O)[O-])C(F)(F)F)C(C)C | {
"plogp": {
"source": -4.84,
"target": -2.09,
"change": 2.75
},
"qed": {
"source": 0.56,
"target": 0.78,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.18,
"target": 0.79,
"change": 0.61
},
"mutagenicity": {
... | 1 | train | seen | CCC(NC(=O)NC(C)(C(=O)[O-])C(F)(F)F)C(C)C | bbbp+plogp+qed |
mumoinstruct:train:5987abd2aa2e0a2d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C[NH+]2CCCC2CN1C1(C[NH3+])CC[NH+](C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CC1C[NH+]2CCCC2CN1C1(C[NH3+])CCCC(C2CC2)C1 </SMILES> | {"source_smiles": "CC1C[NH+]2CCCC2CN1C1(C[NH3+])CC[NH+](C)CC1", "properties": {"plogp": {"source": -8.28, "target": -4.7, "change": 3.58}, "qed": {"source": 0.49, "target": 0.77, "change": 0.28}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.71, "change": 0.33}, "mutageni... | bbbp+plogp+qed | CC1C[NH+]2CCCC2CN1C1(C[NH3+])CC[NH+](C)CC1 | CC1C[NH+]2CCCC2CN1C1(C[NH3+])CCCC(C2CC2)C1 | {
"plogp": {
"source": -8.28,
"target": -4.7,
"change": 3.58
},
"qed": {
"source": 0.49,
"target": 0.77,
"change": 0.28
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.71,
"change": 0.33
},
"mutagenicity"... | 4 | train | seen | CC1C[NH+]2CCCC2CN1C1(C[NH3+])CCCC(C2CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:649c3ab61aa1c86c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CON=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1N </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> O=C(O)c1cn(C2CC2)c2c(F)c(N3CCC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "CON=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1N", "properties": {"plogp": {"source": -1.16, "target": 0.93, "change": 2.09}, "qed": {"source": 0.76, "target": 0.94, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.41, "target": 0.67, "change": 0.26}, ... | bbbp+plogp+qed | CON=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1N | O=C(O)c1cn(C2CC2)c2c(F)c(N3CCC3)c(F)cc2c1=O | {
"plogp": {
"source": -1.16,
"target": 0.93,
"change": 2.09
},
"qed": {
"source": 0.76,
"target": 0.94,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.41,
"target": 0.67,
"change": 0.26
},
"mutagenicity"... | 0 | train | seen | O=C(O)c1cn(C2CC2)c2c(F)c(N3CCC3)c(F)cc2c1=O | bbbp+plogp+qed |
mumoinstruct:train:7bea9431009060bf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])C1C[NH2+]CC1c1ccncc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> O=C([O-])C1C[NH2+]CC1c1ccc(C2CC2)cc1 </SMILES> | {"source_smiles": "O=C([O-])C1C[NH2+]CC1c1ccncc1", "properties": {"plogp": {"source": -5.03, "target": -3.42, "change": 1.61}, "qed": {"source": 0.6, "target": 0.77, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.14, "target": 0.45, "change": 0.31}, "mutagenicity": {"sou... | bbbp+plogp+qed | O=C([O-])C1C[NH2+]CC1c1ccncc1 | O=C([O-])C1C[NH2+]CC1c1ccc(C2CC2)cc1 | {
"plogp": {
"source": -5.03,
"target": -3.42,
"change": 1.61
},
"qed": {
"source": 0.6,
"target": 0.77,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.14,
"target": 0.45,
"change": 0.31
},
"mutagenici... | 1 | train | seen | O=C([O-])C1C[NH2+]CC1c1ccc(C2CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:fd706d707ce0b099 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> COc1ccc(NC(=O)N2CCN(c3cccc(OC)c3)CC2)cc1 </SMILES> | {"source_smiles": "COc1ccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)cc3)CC2)cc1", "properties": {"plogp": {"source": 0.8, "target": 2.17, "change": 1.37}, "qed": {"source": 0.78, "target": 0.93, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.67, "target": 0.9, "change": 0.23}, "mut... | bbbp+plogp+qed | COc1ccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)cc3)CC2)cc1 | COc1ccc(NC(=O)N2CCN(c3cccc(OC)c3)CC2)cc1 | {
"plogp": {
"source": 0.8,
"target": 2.17,
"change": 1.37
},
"qed": {
"source": 0.78,
"target": 0.93,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.67,
"target": 0.9,
"change": 0.23
},
"mutagenicity": ... | 2 | train | seen | COc1ccc(NC(=O)N2CCN(c3cccc(OC)c3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:ebae681e1f460990 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCC1(C(=O)N2CCOC(CC(=O)[O-])C2)CC[NH2+]CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCCC1(C(=O)N2CCOC(CC(=O)Nc3cccc(C)c3)C2)CC[NH2+]CC1 </SMILES> | {"source_smiles": "CCCC1(C(=O)N2CCOC(CC(=O)[O-])C2)CC[NH2+]CC1", "properties": {"plogp": {"source": -4.43, "target": -1.18, "change": 3.25}, "qed": {"source": 0.67, "target": 0.78, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.43, "target": 0.72, "change": 0.29}, "mutageni... | bbbp+plogp+qed | CCCC1(C(=O)N2CCOC(CC(=O)[O-])C2)CC[NH2+]CC1 | CCCC1(C(=O)N2CCOC(CC(=O)Nc3cccc(C)c3)C2)CC[NH2+]CC1 | {
"plogp": {
"source": -4.43,
"target": -1.18,
"change": 3.25
},
"qed": {
"source": 0.67,
"target": 0.78,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.43,
"target": 0.72,
"change": 0.29
},
"mutagenicity": {
... | 2 | train | seen | CCCC1(C(=O)N2CCOC(CC(=O)Nc3cccc(C)c3)C2)CC[NH2+]CC1 | bbbp+plogp+qed |
mumoinstruct:train:c67c8d4307bddfa6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(c1ccc(-c2cn(C)c(=O)cc2CO)cc1)C(N)C(=O)N1CCC(F)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(c1ccc(-c2ccc(F)cc2)cc1)C(N)C(=O)N1CCC(F)C1 </SMILES> | {"source_smiles": "CC(c1ccc(-c2cn(C)c(=O)cc2CO)cc1)C(N)C(=O)N1CCC(F)C1", "properties": {"plogp": {"source": -1.22, "target": 0.78, "change": 2.0}, "qed": {"source": 0.81, "target": 0.92, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.75, "target": 0.97, "change": 0.22}, "... | bbbp+plogp+qed | CC(c1ccc(-c2cn(C)c(=O)cc2CO)cc1)C(N)C(=O)N1CCC(F)C1 | CC(c1ccc(-c2ccc(F)cc2)cc1)C(N)C(=O)N1CCC(F)C1 | {
"plogp": {
"source": -1.22,
"target": 0.78,
"change": 2
},
"qed": {
"source": 0.81,
"target": 0.92,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.75,
"target": 0.97,
"change": 0.22
},
"mutagenicity": {... | 5 | train | seen | CC(c1ccc(-c2ccc(F)cc2)cc1)C(N)C(=O)N1CCC(F)C1 | bbbp+plogp+qed |
mumoinstruct:train:b93ecbfce1601394 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C1=C(C)NC(=O)NC1c1cc(OC)ccc1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Cl)cc1Cl </SMILES> | {"source_smiles": "CCOC(=O)C1=C(C)NC(=O)NC1c1cc(OC)ccc1O", "properties": {"plogp": {"source": 0.0, "target": 1.16, "change": 1.16}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.92, "change": 0.25}, "mutagenicity": {"... | bbbp+plogp+qed | CCOC(=O)C1=C(C)NC(=O)NC1c1cc(OC)ccc1O | CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Cl)cc1Cl | {
"plogp": {
"source": 0,
"target": 1.16,
"change": 1.16
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.92,
"change": 0.25
},
"mutagenicity": {
"s... | 5 | train | seen | CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Cl)cc1Cl | bbbp+plogp+qed |
mumoinstruct:train:448192160cf7e9fe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)S1(=O)=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CCN1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)S1(=O)=O", "properties": {"plogp": {"source": -1.51, "target": 0.69, "change": 2.2}, "qed": {"source": 0.78, "target": 0.9, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.89, "change": 0.24}, "mutagen... | bbbp+plogp+qed | CCN1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)S1(=O)=O | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.51,
"target": 0.69,
"change": 2.2
},
"qed": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.89,
"change": 0.24
},
"mutagenicity": {
... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:e5c856c8f48bae5e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(c1ccc(Cl)s1)N1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 </SMILES> | {"source_smiles": "O=S(=O)(c1ccc(Cl)s1)N1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1", "properties": {"plogp": {"source": -2.03, "target": 0.53, "change": 2.56}, "qed": {"source": 0.7, "target": 0.82, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.98, "change": 0.25}, "mu... | bbbp+plogp+qed | O=S(=O)(c1ccc(Cl)s1)N1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1 | CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 | {
"plogp": {
"source": -2.03,
"target": 0.53,
"change": 2.56
},
"qed": {
"source": 0.7,
"target": 0.82,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.98,
"change": 0.25
},
"mutagenicity": {
... | 2 | train | seen | CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:fc9511508a1fbf71 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCC[NH2+]Cc1cc2cccc3c2n(c1=O)CCC3 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CCC[NH2+]Cc1cc2cccc3c2n(c1=O)CCC3 </SMILES> | {"source_smiles": "C[NH+](C)CCC[NH2+]Cc1cc2cccc3c2n(c1=O)CCC3", "properties": {"plogp": {"source": -24.19, "target": -21.98, "change": 2.21}, "qed": {"source": 0.7, "target": 0.83, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.6, "target": 0.91, "change": 0.31}, "mutag... | bbbp+plogp+qed | C[NH+](C)CCC[NH2+]Cc1cc2cccc3c2n(c1=O)CCC3 | CCC[NH2+]Cc1cc2cccc3c2n(c1=O)CCC3 | {
"plogp": {
"source": -24.19,
"target": -21.98,
"change": 2.21
},
"qed": {
"source": 0.7,
"target": 0.83,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.6,
"target": 0.91,
"change": 0.31
},
"mutageni... | 0 | train | seen | CCC[NH2+]Cc1cc2cccc3c2n(c1=O)CCC3 | bbbp+plogp+qed |
mumoinstruct:train:9ed709541ffc2bf7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CC(O)CNC(=O)CCc1ccco1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CC(C)(C)C(O)CNC(=O)CCc1ccco1 </SMILES> | {"source_smiles": "C[NH+](C)CC(O)CNC(=O)CCc1ccco1", "properties": {"plogp": {"source": -3.2, "target": 0.02, "change": 3.22}, "qed": {"source": 0.56, "target": 0.82, "change": 0.26}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.07, "target": 0.83, "change": 0.76}, "mutagenicity": {"sou... | bbbp+plogp+qed | C[NH+](C)CC(O)CNC(=O)CCc1ccco1 | CC(C)(C)C(O)CNC(=O)CCc1ccco1 | {
"plogp": {
"source": -3.2,
"target": 0.02,
"change": 3.22
},
"qed": {
"source": 0.56,
"target": 0.82,
"change": 0.26
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.07,
"target": 0.83,
"change": 0.76
},
"mutagenicity"... | 5 | train | seen | CC(C)(C)C(O)CNC(=O)CCc1ccco1 | bbbp+plogp+qed |
mumoinstruct:train:69d0106f59ecb679 | 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> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1", "properties": {"plogp": {"source": 0.14, "target": 1.64, "change": 1.5}, "qed": {"source": 0.59, "target": 0.75, "change": 0.16}, "drd2": {"source": 0.3, "target": 1.0, "change": 0.7}, "bbbp": {"source": 0.68, "target": 0.94, "change": 0.2... | bbbp+plogp+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1 | {
"plogp": {
"source": 0.14,
"target": 1.64,
"change": 1.5
},
"qed": {
"source": 0.59,
"target": 0.75,
"change": 0.16
},
"drd2": {
"source": 0.3,
"target": 1,
"change": 0.7
},
"bbbp": {
"source": 0.68,
"target": 0.94,
"change": 0.26
},
"mutagenicity": {
... | 4 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:ddf4c3bd878d5644 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC[NH+](C)CC1CCN(c2cc(C(N)=O)ccn2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CCC[NH+](C)CC1CCN(c2cc(-c3ccccc3)ccn2)C1 </SMILES> | {"source_smiles": "CCC[NH+](C)CC1CCN(c2cc(C(N)=O)ccn2)C1", "properties": {"plogp": {"source": -2.87, "target": -0.62, "change": 2.25}, "qed": {"source": 0.77, "target": 0.88, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.89, "change": 0.22}, "mutagenicity... | bbbp+plogp+qed | CCC[NH+](C)CC1CCN(c2cc(C(N)=O)ccn2)C1 | CCC[NH+](C)CC1CCN(c2cc(-c3ccccc3)ccn2)C1 | {
"plogp": {
"source": -2.87,
"target": -0.62,
"change": 2.25
},
"qed": {
"source": 0.77,
"target": 0.88,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.89,
"change": 0.22
},
"mutagenicity... | 2 | train | seen | CCC[NH+](C)CC1CCN(c2cc(-c3ccccc3)ccn2)C1 | bbbp+plogp+qed |
mumoinstruct:train:ae0d464318b97f60 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1cncc(OCC2CCN2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain ... | <SMILES> c1ccc(-c2cncc(OCC3CCN3)c2)cc1 </SMILES> | {"source_smiles": "N#Cc1cncc(OCC2CCN2)c1", "properties": {"plogp": {"source": -1.07, "target": 0.83, "change": 1.9}, "qed": {"source": 0.76, "target": 0.89, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.03, "change": 0.02}, "bbbp": {"source": 0.67, "target": 0.92, "change": 0.25}, "mutagenicity": {"source": 0.1... | bbbp+plogp+qed | N#Cc1cncc(OCC2CCN2)c1 | c1ccc(-c2cncc(OCC3CCN3)c2)cc1 | {
"plogp": {
"source": -1.07,
"target": 0.83,
"change": 1.9
},
"qed": {
"source": 0.76,
"target": 0.89,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.03,
"change": 0.02
},
"bbbp": {
"source": 0.67,
"target": 0.92,
"change": 0.25
},
"mutagenicit... | 4 | train | seen | c1ccc(-c2cncc(OCC3CCN3)c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:49ea58c2b71c232e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C2Nc3ccccc3C(=O)N2NS(C)(=O)=O)ccc1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> COc1cc(C2Nc3ccccc3C(=O)N2CC(C)C)ccc1O </SMILES> | {"source_smiles": "COc1cc(C2Nc3ccccc3C(=O)N2NS(C)(=O)=O)ccc1O", "properties": {"plogp": {"source": -0.49, "target": 1.35, "change": 1.84}, "qed": {"source": 0.76, "target": 0.9, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.92, "change": 0.38}, "mutagenicit... | bbbp+plogp+qed | COc1cc(C2Nc3ccccc3C(=O)N2NS(C)(=O)=O)ccc1O | COc1cc(C2Nc3ccccc3C(=O)N2CC(C)C)ccc1O | {
"plogp": {
"source": -0.49,
"target": 1.35,
"change": 1.84
},
"qed": {
"source": 0.76,
"target": 0.9,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.92,
"change": 0.38
},
"mutagenicity": {
... | 0 | train | seen | COc1cc(C2Nc3ccccc3C(=O)N2CC(C)C)ccc1O | bbbp+plogp+qed |
mumoinstruct:train:7508eaf05b2bc9ef | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CC[NH+](C)C)NC(=O)Cn1cccc1C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CCC(C)NC(=O)Cn1cccc1C(=O)[O-] </SMILES> | {"source_smiles": "CC(CC[NH+](C)C)NC(=O)Cn1cccc1C(=O)[O-]", "properties": {"plogp": {"source": -4.51, "target": -1.86, "change": 2.65}, "qed": {"source": 0.59, "target": 0.75, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.06, "target": 0.54, "change": 0.48}, "mutagenicity"... | bbbp+plogp+qed | CC(CC[NH+](C)C)NC(=O)Cn1cccc1C(=O)[O-] | CCC(C)NC(=O)Cn1cccc1C(=O)[O-] | {
"plogp": {
"source": -4.51,
"target": -1.86,
"change": 2.65
},
"qed": {
"source": 0.59,
"target": 0.75,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.06,
"target": 0.54,
"change": 0.48
},
"mutagenicity": {
... | 2 | train | seen | CCC(C)NC(=O)Cn1cccc1C(=O)[O-] | bbbp+plogp+qed |
mumoinstruct:train:3f604acd99b52710 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc2ncc(C(=O)Nc3cccc(-c4nc[nH]n4)c3)n2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCN(CC)C(=O)c1cccc(NC(=O)c2cnc3ccc(C)cn23)c1 </SMILES> | {"source_smiles": "Cc1ccc2ncc(C(=O)Nc3cccc(-c4nc[nH]n4)c3)n2c1", "properties": {"plogp": {"source": 0.63, "target": 1.78, "change": 1.15}, "qed": {"source": 0.61, "target": 0.77, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.85, "change": 0.21}, "mutagenici... | bbbp+plogp+qed | Cc1ccc2ncc(C(=O)Nc3cccc(-c4nc[nH]n4)c3)n2c1 | CCN(CC)C(=O)c1cccc(NC(=O)c2cnc3ccc(C)cn23)c1 | {
"plogp": {
"source": 0.63,
"target": 1.78,
"change": 1.15
},
"qed": {
"source": 0.61,
"target": 0.77,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.85,
"change": 0.21
},
"mutagenicity": {
... | 0 | train | seen | CCN(CC)C(=O)c1cccc(NC(=O)c2cnc3ccc(C)cn23)c1 | bbbp+plogp+qed |
mumoinstruct:train:6b92cc78ecfd7866 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCN(c2ccc(NC(=O)C3CCCN(S(=O)(=O)Cc4ccc(Cl)cc4)C3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> O=C(NC1CC1)C1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 </SMILES> | {"source_smiles": "C[NH+]1CCN(c2ccc(NC(=O)C3CCCN(S(=O)(=O)Cc4ccc(Cl)cc4)C3)cc2)CC1", "properties": {"plogp": {"source": -0.72, "target": 0.62, "change": 1.34}, "qed": {"source": 0.65, "target": 0.88, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.28, "target": 0.96, "change... | bbbp+plogp+qed | C[NH+]1CCN(c2ccc(NC(=O)C3CCCN(S(=O)(=O)Cc4ccc(Cl)cc4)C3)cc2)CC1 | O=C(NC1CC1)C1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 | {
"plogp": {
"source": -0.72,
"target": 0.62,
"change": 1.34
},
"qed": {
"source": 0.65,
"target": 0.88,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.28,
"target": 0.96,
"change": 0.68
},
"mutagenicity": {
... | 1 | train | seen | O=C(NC1CC1)C1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:b34bf564cf8c727a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(c1ccc(Cl)s1)N1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 </SMILES> | {"source_smiles": "O=S(=O)(c1ccc(Cl)s1)N1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1", "properties": {"plogp": {"source": -2.03, "target": 1.54, "change": 3.57}, "qed": {"source": 0.7, "target": 0.83, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.99, "change": 0.26}, "mu... | bbbp+plogp+qed | O=S(=O)(c1ccc(Cl)s1)N1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1 | CC1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 | {
"plogp": {
"source": -2.03,
"target": 1.54,
"change": 3.57
},
"qed": {
"source": 0.7,
"target": 0.83,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.99,
"change": 0.26
},
"mutagenicity": {
... | 1 | train | seen | CC1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:b8534073f27df7e9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C)C(C(=O)[O-])C1C(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1 </SMILES> | {"source_smiles": "CC1(C)C(C(=O)[O-])C1C(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1", "properties": {"plogp": {"source": -0.35, "target": 2.21, "change": 2.56}, "qed": {"source": 0.76, "target": 0.89, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.96, "change": 0.26}, "m... | bbbp+plogp+qed | CC1(C)C(C(=O)[O-])C1C(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1 | CC(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1 | {
"plogp": {
"source": -0.35,
"target": 2.21,
"change": 2.56
},
"qed": {
"source": 0.76,
"target": 0.89,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.96,
"change": 0.26
},
"mutagenicity": {
... | 1 | train | seen | CC(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:c2659c5d3592b0d6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCc1cccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)c1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1", "properties": {"plogp": {"source": 0.61, "target": 2.13, "change": 1.52}, "qed": {"source": 0.74, "target": 0.91, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.42, "target": 0.68, "change": 0.26}, "mutage... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 | CCc1cccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)c1 | {
"plogp": {
"source": 0.61,
"target": 2.13,
"change": 1.52
},
"qed": {
"source": 0.74,
"target": 0.91,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.42,
"target": 0.68,
"change": 0.26
},
"mutagenicity": {
... | 1 | train | seen | CCc1cccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:19cf6d0d0a750f92 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(CNC(=O)NC2CC[NH+](C)CC2)c(OCC2CCOC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> Cc1ccc(CNC(=O)Nc2ccc(C#N)cc2)c(OCC2CCOC2)c1 </SMILES> | {"source_smiles": "Cc1ccc(CNC(=O)NC2CC[NH+](C)CC2)c(OCC2CCOC2)c1", "properties": {"plogp": {"source": -1.77, "target": 1.42, "change": 3.19}, "qed": {"source": 0.7, "target": 0.82, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.53, "target": 0.84, "change": 0.31}, "mutag... | bbbp+plogp+qed | Cc1ccc(CNC(=O)NC2CC[NH+](C)CC2)c(OCC2CCOC2)c1 | Cc1ccc(CNC(=O)Nc2ccc(C#N)cc2)c(OCC2CCOC2)c1 | {
"plogp": {
"source": -1.77,
"target": 1.42,
"change": 3.19
},
"qed": {
"source": 0.7,
"target": 0.82,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.53,
"target": 0.84,
"change": 0.31
},
"mutagenicity"... | 5 | train | seen | Cc1ccc(CNC(=O)Nc2ccc(C#N)cc2)c(OCC2CCOC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:cc51b78a274bce2c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(Cl)no4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(Cl)no4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.35, "target": 0.69, "change": 1.04}, "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": 0.89, "change": 0.... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(Cl)no4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.35,
"target": 0.69,
"change": 1.04
},
"qed": {
"source": 0.72,
"target": 0.9,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.89,
"change": 0.39
},
"mutagenicity": {
... | 1 | train | seen | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:b1b3ff83c2279bf3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(=O)c1ccc(N2CC(CNC(C)=O)OC2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)c1ccc(N2CC(CNC(C)=O)OC2=O)cc1", "properties": {"plogp": {"source": -0.82, "target": 0.21, "change": 1.03}, "qed": {"source": 0.74, "target": 0.88, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.96, "change": 0.31}, "mutagenici... | bbbp+plogp+qed | CC(=O)NCC(=O)c1ccc(N2CC(CNC(C)=O)OC2=O)cc1 | CC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1 | {
"plogp": {
"source": -0.82,
"target": 0.21,
"change": 1.03
},
"qed": {
"source": 0.74,
"target": 0.88,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.96,
"change": 0.31
},
"mutagenicity": {
... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:e71cc7ced695ec65 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)NCc2ccc(CN3CCCC3=O)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CC1CCCC(NC(=O)NCc2ccc(CN3CCCC3=O)cc2)C1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)NCc2ccc(CN3CCCC3=O)cc2)C1", "properties": {"plogp": {"source": -1.85, "target": 0.95, "change": 2.8}, "qed": {"source": 0.7, "target": 0.86, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.97, "change": 0.47}, "mutagenic... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)NCc2ccc(CN3CCCC3=O)cc2)C1 | CC1CCCC(NC(=O)NCc2ccc(CN3CCCC3=O)cc2)C1 | {
"plogp": {
"source": -1.85,
"target": 0.95,
"change": 2.8
},
"qed": {
"source": 0.7,
"target": 0.86,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.97,
"change": 0.47
},
"mutagenicity": {
"... | 5 | train | seen | CC1CCCC(NC(=O)NCc2ccc(CN3CCCC3=O)cc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:18ff777c56ddea0b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1cccnc1)C(=O)NCc1cccnc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> O=C(NCc1cccnc1)c1ccccc1Br </SMILES> | {"source_smiles": "O=C(NCc1cccnc1)C(=O)NCc1cccnc1", "properties": {"plogp": {"source": 0.09, "target": 2.06, "change": 1.97}, "qed": {"source": 0.79, "target": 0.94, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.93, "change": 0.27}, "mutagenicity": {"source... | bbbp+plogp+qed | O=C(NCc1cccnc1)C(=O)NCc1cccnc1 | O=C(NCc1cccnc1)c1ccccc1Br | {
"plogp": {
"source": 0.09,
"target": 2.06,
"change": 1.97
},
"qed": {
"source": 0.79,
"target": 0.94,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.93,
"change": 0.27
},
"mutagenicity": {
... | 0 | train | seen | O=C(NCc1cccnc1)c1ccccc1Br | bbbp+plogp+qed |
mumoinstruct:train:816fdf9c0a4898e6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CSC1(CNC(=O)NC(C)C(C)(C)C[NH+](C)C)CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCC(C)(C)C(C)NC(=O)NCC1(SC)CCOCC1 </SMILES> | {"source_smiles": "CSC1(CNC(=O)NC(C)C(C)(C)C[NH+](C)C)CCOCC1", "properties": {"plogp": {"source": -2.89, "target": -0.36, "change": 2.53}, "qed": {"source": 0.65, "target": 0.79, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.98, "change": 0.42}, "mutagenici... | bbbp+plogp+qed | CSC1(CNC(=O)NC(C)C(C)(C)C[NH+](C)C)CCOCC1 | CCC(C)(C)C(C)NC(=O)NCC1(SC)CCOCC1 | {
"plogp": {
"source": -2.89,
"target": -0.36,
"change": 2.53
},
"qed": {
"source": 0.65,
"target": 0.79,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.98,
"change": 0.42
},
"mutagenicity": {
... | 1 | train | seen | CCC(C)(C)C(C)NC(=O)NCC1(SC)CCOCC1 | bbbp+plogp+qed |
mumoinstruct:train:c230432f48a0e277 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCC(=C(C#N)C#N)C3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCC(=C(C#N)C#N)C3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.65, "target": 0.69, "change": 1.34}, "qed": {"source": 0.79, "target": 0.9, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.46, "target": 0.89, "change": 0.43}, "... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCC(=C(C#N)C#N)C3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.65,
"target": 0.69,
"change": 1.34
},
"qed": {
"source": 0.79,
"target": 0.9,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.46,
"target": 0.89,
"change": 0.43
},
"mutagenicity": {
... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:52246c564e686851 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)c(S(N)(=O)=O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cc1cc(N2C(N)=NC(N)=NC2(C)C)ccc1Cl </SMILES> | {"source_smiles": "CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)c(S(N)(=O)=O)c1", "properties": {"plogp": {"source": -1.18, "target": 0.14, "change": 1.32}, "qed": {"source": 0.71, "target": 0.81, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.95, "change": 0.38}, "mutagenic... | bbbp+plogp+qed | CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)c(S(N)(=O)=O)c1 | Cc1cc(N2C(N)=NC(N)=NC2(C)C)ccc1Cl | {
"plogp": {
"source": -1.18,
"target": 0.14,
"change": 1.32
},
"qed": {
"source": 0.71,
"target": 0.81,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.95,
"change": 0.38
},
"mutagenicity": {
... | 0 | train | seen | Cc1cc(N2C(N)=NC(N)=NC2(C)C)ccc1Cl | bbbp+plogp+qed |
mumoinstruct:train:c4688d2cfce1e2a0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(=O)NCC1CN(c2ccc(-n3cnc(C)n3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -2.04, "target": -0.74, "change": 1.3}, "qed": {"source": 0.77, "target": 0.91, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.87, "change": 0.34}, "mutag... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3cnc(C)n3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -2.04,
"target": -0.74,
"change": 1.3
},
"qed": {
"source": 0.77,
"target": 0.91,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.87,
"change": 0.34
},
"mutagenicity": {
... | 0 | train | seen | CC(=O)NCC1CN(c2ccc(-n3cnc(C)n3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:cc6cd136d97cd15e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)N1CC(C(=O)NC(CO)C(=O)[O-])CC1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CC(C)C(CO)NC(=O)C1CC(=O)N(C(C)C)C1 </SMILES> | {"source_smiles": "CC(C)N1CC(C(=O)NC(CO)C(=O)[O-])CC1=O", "properties": {"plogp": {"source": -3.88, "target": -1.36, "change": 2.52}, "qed": {"source": 0.56, "target": 0.75, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.4, "target": 0.75, "change": 0.35}, "mutagenicity": {... | bbbp+plogp+qed | CC(C)N1CC(C(=O)NC(CO)C(=O)[O-])CC1=O | CC(C)C(CO)NC(=O)C1CC(=O)N(C(C)C)C1 | {
"plogp": {
"source": -3.88,
"target": -1.36,
"change": 2.52
},
"qed": {
"source": 0.56,
"target": 0.75,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.4,
"target": 0.75,
"change": 0.35
},
"mutagenicity": {
... | 1 | train | seen | CC(C)C(CO)NC(=O)C1CC(=O)N(C(C)C)C1 | bbbp+plogp+qed |
mumoinstruct:train:5367498308d53bed | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=CN1CCN(c2nc(N3CCOCC3)nc(N3CCN(CCNc4ccnc5cc(Cl)ccc45)CC3)n2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incr... | <SMILES> Clc1ccc2c(NCCN3CCN(c4ccccc4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "O=CN1CCN(c2nc(N3CCOCC3)nc(N3CCN(CCNc4ccnc5cc(Cl)ccc45)CC3)n2)CC1", "properties": {"plogp": {"source": -0.38, "target": 2.59, "change": 2.97}, "qed": {"source": 0.4, "target": 0.74, "change": 0.34}, "drd2": {"source": 0.08, "target": 0.94, "change": 0.86}, "bbbp": {"source": 0.67, "target": 0.99, "cha... | bbbp+plogp+qed | O=CN1CCN(c2nc(N3CCOCC3)nc(N3CCN(CCNc4ccnc5cc(Cl)ccc45)CC3)n2)CC1 | Clc1ccc2c(NCCN3CCN(c4ccccc4)CC3)ccnc2c1 | {
"plogp": {
"source": -0.38,
"target": 2.59,
"change": 2.97
},
"qed": {
"source": 0.4,
"target": 0.74,
"change": 0.34
},
"drd2": {
"source": 0.08,
"target": 0.94,
"change": 0.86
},
"bbbp": {
"source": 0.67,
"target": 0.99,
"change": 0.32
},
"mutagenicit... | 0 | train | seen | Clc1ccc2c(NCCN3CCN(c4ccccc4)CC3)ccnc2c1 | bbbp+plogp+qed |
mumoinstruct:train:b32c28a28c9c9ec0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC(c2c(O)cc(O)c3c2OC(=Cc2ccc(S(N)(=O)=O)cc2)C3=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CN1CCC(c2c(O)cc(O)c3c2OC(=Cc2ccccc2)C3=O)CC1 </SMILES> | {"source_smiles": "CN1CCC(c2c(O)cc(O)c3c2OC(=Cc2ccc(S(N)(=O)=O)cc2)C3=O)CC1", "properties": {"plogp": {"source": 0.23, "target": 1.35, "change": 1.12}, "qed": {"source": 0.64, "target": 0.81, "change": 0.17}, "drd2": {"source": 0.21, "target": 0.61, "change": 0.4}, "bbbp": {"source": 0.5, "target": 0.81, "change": 0.31... | bbbp+plogp+qed | CN1CCC(c2c(O)cc(O)c3c2OC(=Cc2ccc(S(N)(=O)=O)cc2)C3=O)CC1 | CN1CCC(c2c(O)cc(O)c3c2OC(=Cc2ccccc2)C3=O)CC1 | {
"plogp": {
"source": 0.23,
"target": 1.35,
"change": 1.12
},
"qed": {
"source": 0.64,
"target": 0.81,
"change": 0.17
},
"drd2": {
"source": 0.21,
"target": 0.61,
"change": 0.4
},
"bbbp": {
"source": 0.5,
"target": 0.81,
"change": 0.31
},
"mutagenicity"... | 2 | train | seen | CN1CCC(c2c(O)cc(O)c3c2OC(=Cc2ccccc2)C3=O)CC1 | bbbp+plogp+qed |
mumoinstruct:train:3c6724e7db897d72 | 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> O=C(NCCC1CCCC1)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": -1.26, "change": 3.22}, "qed": {"source": 0.56, "target": 0.74, "change": 0.18}, "drd2": {"source": 0.07, "target": 0.07, "change": 0.0}, "bbbp": {"source": 0.12, "target": 0.64, "change": 0.52}... | bbbp+plogp+qed | O=C(NCC[NH+]1CCCC1)C1CCC[NH+](C2CCN(Cc3ccncc3)CC2)C1 | O=C(NCCC1CCCC1)C1CCC[NH+](C2CCN(Cc3ccncc3)CC2)C1 | {
"plogp": {
"source": -4.48,
"target": -1.26,
"change": 3.22
},
"qed": {
"source": 0.56,
"target": 0.74,
"change": 0.18
},
"drd2": {
"source": 0.07,
"target": 0.07,
"change": 0
},
"bbbp": {
"source": 0.12,
"target": 0.64,
"change": 0.52
},
"mutagenicity... | 0 | train | seen | O=C(NCCC1CCCC1)C1CCC[NH+](C2CCN(Cc3ccncc3)CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:ec6245783491112e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1ccc(C(=O)NCC(=O)Nc2c(C)cccc2C)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cc1cccc(C)c1NC(=O)CNC(=O)c1ccccc1 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc(C(=O)NCC(=O)Nc2c(C)cccc2C)cc1", "properties": {"plogp": {"source": 0.94, "target": 2.11, "change": 1.17}, "qed": {"source": 0.71, "target": 0.91, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.97, "change": 0.26}, "mutageni... | bbbp+plogp+qed | CNS(=O)(=O)c1ccc(C(=O)NCC(=O)Nc2c(C)cccc2C)cc1 | Cc1cccc(C)c1NC(=O)CNC(=O)c1ccccc1 | {
"plogp": {
"source": 0.94,
"target": 2.11,
"change": 1.17
},
"qed": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.97,
"change": 0.26
},
"mutagenicity": {
... | 2 | train | seen | Cc1cccc(C)c1NC(=O)CNC(=O)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:a95054d543b4fb46 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> NS(=O)(=O)c1cc(C(=O)Nc2cccc(Cl)c2)ccc1Cl </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1", "properties": {"plogp": {"source": 0.45, "target": 2.02, "change": 1.57}, "qed": {"source": 0.71, "target": 0.9, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.75, "change": 0.4}, "mutag... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1 | NS(=O)(=O)c1cc(C(=O)Nc2cccc(Cl)c2)ccc1Cl | {
"plogp": {
"source": 0.45,
"target": 2.02,
"change": 1.57
},
"qed": {
"source": 0.71,
"target": 0.9,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.75,
"change": 0.4
},
"mutagenicity": {
"... | 1 | train | seen | NS(=O)(=O)c1cc(C(=O)Nc2cccc(Cl)c2)ccc1Cl | bbbp+plogp+qed |
mumoinstruct:train:289710d14db6e09e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(=O)Nc2cccc(Cl)c2)cc1S(=O)(=O)N(C)OC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> COc1ccc(C(=O)Nc2cccc(Cl)c2)cc1OC </SMILES> | {"source_smiles": "COc1ccc(C(=O)Nc2cccc(Cl)c2)cc1S(=O)(=O)N(C)OC", "properties": {"plogp": {"source": 1.64, "target": 2.87, "change": 1.23}, "qed": {"source": 0.77, "target": 0.94, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.74, "target": 0.95, "change": 0.21}, "mutageni... | bbbp+plogp+qed | COc1ccc(C(=O)Nc2cccc(Cl)c2)cc1S(=O)(=O)N(C)OC | COc1ccc(C(=O)Nc2cccc(Cl)c2)cc1OC | {
"plogp": {
"source": 1.64,
"target": 2.87,
"change": 1.23
},
"qed": {
"source": 0.77,
"target": 0.94,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.74,
"target": 0.95,
"change": 0.21
},
"mutagenicity": {
... | 2 | train | seen | COc1ccc(C(=O)Nc2cccc(Cl)c2)cc1OC | bbbp+plogp+qed |
mumoinstruct:train:296fa1167c423620 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)Oc1ccc(OS(N)(=O)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> NS(=O)(=O)Oc1ccc(Oc2ccccc2)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)Oc1ccc(OS(N)(=O)=O)cc1", "properties": {"plogp": {"source": -1.43, "target": 1.47, "change": 2.9}, "qed": {"source": 0.71, "target": 0.92, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.54, "target": 0.87, "change": 0.33}, "mutagenicity": {"so... | bbbp+plogp+qed | NS(=O)(=O)Oc1ccc(OS(N)(=O)=O)cc1 | NS(=O)(=O)Oc1ccc(Oc2ccccc2)cc1 | {
"plogp": {
"source": -1.43,
"target": 1.47,
"change": 2.9
},
"qed": {
"source": 0.71,
"target": 0.92,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.54,
"target": 0.87,
"change": 0.33
},
"mutagenicity":... | 5 | train | seen | NS(=O)(=O)Oc1ccc(Oc2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:e040c8fcc3b4bc90 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCN(C(=O)N2CCOCC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 </SMILES> | {"source_smiles": "O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCN(C(=O)N2CCOCC2)CC1", "properties": {"plogp": {"source": -2.9, "target": 1.07, "change": 3.97}, "qed": {"source": 0.6, "target": 0.74, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.22, "change": 0.21}, "bbbp": {"source": 0.59, "target": 0.88, "change... | bbbp+plogp+qed | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCN(C(=O)N2CCOCC2)CC1 | CCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 | {
"plogp": {
"source": -2.9,
"target": 1.07,
"change": 3.97
},
"qed": {
"source": 0.6,
"target": 0.74,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.22,
"change": 0.21
},
"bbbp": {
"source": 0.59,
"target": 0.88,
"change": 0.29
},
"mutagenicity... | 4 | train | seen | CCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 | bbbp+plogp+qed |
mumoinstruct:train:ded5edee2f17dd97 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(CNC(=O)C2CCCN2C(=O)c2cccs2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cc1ccc(CNC(=O)C2CCCN2C(=O)c2cccs2)cc1F </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(CNC(=O)C2CCCN2C(=O)c2cccs2)cc1", "properties": {"plogp": {"source": -0.01, "target": 1.3, "change": 1.31}, "qed": {"source": 0.8, "target": 0.92, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.98, "change": 0.47}, "mutageni... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(CNC(=O)C2CCCN2C(=O)c2cccs2)cc1 | Cc1ccc(CNC(=O)C2CCCN2C(=O)c2cccs2)cc1F | {
"plogp": {
"source": -0.01,
"target": 1.3,
"change": 1.31
},
"qed": {
"source": 0.8,
"target": 0.92,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.98,
"change": 0.47
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccc(CNC(=O)C2CCCN2C(=O)c2cccs2)cc1F | bbbp+plogp+qed |
mumoinstruct:train:335e26e613d2e3e3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]=C(NCc1cccc(C(N)=O)c1)NC1CC1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CC1CC1NC(=O)NCc1cccc(C(N)=O)c1 </SMILES> | {"source_smiles": "CC[NH+]=C(NCc1cccc(C(N)=O)c1)NC1CC1C", "properties": {"plogp": {"source": -2.96, "target": -0.38, "change": 2.58}, "qed": {"source": 0.42, "target": 0.74, "change": 0.32}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.62, "target": 0.98, "change": 0.36}, "mutagenicity": ... | bbbp+plogp+qed | CC[NH+]=C(NCc1cccc(C(N)=O)c1)NC1CC1C | CC1CC1NC(=O)NCc1cccc(C(N)=O)c1 | {
"plogp": {
"source": -2.96,
"target": -0.38,
"change": 2.58
},
"qed": {
"source": 0.42,
"target": 0.74,
"change": 0.32
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 0.98,
"change": 0.36
},
"mutagenicity": {
... | 2 | train | seen | CC1CC1NC(=O)NCc1cccc(C(N)=O)c1 | bbbp+plogp+qed |
mumoinstruct:train:089a162477162601 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)c1ccc(Br)c(S(=O)(=O)NC2CCC([NH+](C)C)C2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CN(C)c1ccc(Br)c(S(=O)(=O)NC2CCCC2)c1 </SMILES> | {"source_smiles": "CN(C)c1ccc(Br)c(S(=O)(=O)NC2CCC([NH+](C)C)C2)c1", "properties": {"plogp": {"source": -2.25, "target": 1.37, "change": 3.62}, "qed": {"source": 0.78, "target": 0.91, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.73, "target": 0.96, "change": 0.23}, "mu... | bbbp+plogp+qed | CN(C)c1ccc(Br)c(S(=O)(=O)NC2CCC([NH+](C)C)C2)c1 | CN(C)c1ccc(Br)c(S(=O)(=O)NC2CCCC2)c1 | {
"plogp": {
"source": -2.25,
"target": 1.37,
"change": 3.62
},
"qed": {
"source": 0.78,
"target": 0.91,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.73,
"target": 0.96,
"change": 0.23
},
"mutagenicity... | 5 | train | seen | CN(C)c1ccc(Br)c(S(=O)(=O)NC2CCCC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:a4ebc037b86c8312 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(Cc2ccc(NC(=O)C(=O)NC(C)C3CCCO3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CCOCc1ccc(NC(=O)C(=O)NC(C)C2CCCO2)cc1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(Cc2ccc(NC(=O)C(=O)NC(C)C3CCCO3)cc2)CC1", "properties": {"plogp": {"source": -2.64, "target": -0.09, "change": 2.55}, "qed": {"source": 0.6, "target": 0.78, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.27, "target": 0.94, "change": 0.67}, "mu... | bbbp+plogp+qed | CC[NH+]1CCN(Cc2ccc(NC(=O)C(=O)NC(C)C3CCCO3)cc2)CC1 | CCOCc1ccc(NC(=O)C(=O)NC(C)C2CCCO2)cc1 | {
"plogp": {
"source": -2.64,
"target": -0.09,
"change": 2.55
},
"qed": {
"source": 0.6,
"target": 0.78,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.27,
"target": 0.94,
"change": 0.67
},
"mutagenicity": {
... | 4 | train | seen | CCOCc1ccc(NC(=O)C(=O)NC(C)C2CCCO2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:64192140bb2d9cbf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCc1nc2cccnc2[nH]1)NCc1cccnc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> O=C(CCc1ccccc1)NCc1cccnc1 </SMILES> | {"source_smiles": "O=C(CCc1nc2cccnc2[nH]1)NCc1cccnc1", "properties": {"plogp": {"source": 0.53, "target": 1.89, "change": 1.36}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.72, "target": 0.94, "change": 0.22}, "mutagenicity": {"... | bbbp+plogp+qed | O=C(CCc1nc2cccnc2[nH]1)NCc1cccnc1 | O=C(CCc1ccccc1)NCc1cccnc1 | {
"plogp": {
"source": 0.53,
"target": 1.89,
"change": 1.36
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.72,
"target": 0.94,
"change": 0.22
},
"mutagenicity"... | 5 | train | seen | O=C(CCc1ccccc1)NCc1cccnc1 | bbbp+plogp+qed |
mumoinstruct:train:4aab184432fe928b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C[NH+](C)C)cc1NC(C)CC1CCC[NH2+]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> COc1ccc(NC(C)CC2CCC[NH2+]2)cc1OC </SMILES> | {"source_smiles": "COc1ccc(C[NH+](C)C)cc1NC(C)CC1CCC[NH2+]1", "properties": {"plogp": {"source": -3.7, "target": -1.48, "change": 2.22}, "qed": {"source": 0.67, "target": 0.82, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.61, "target": 0.85, "change": 0.24}, "mutageni... | bbbp+plogp+qed | COc1ccc(C[NH+](C)C)cc1NC(C)CC1CCC[NH2+]1 | COc1ccc(NC(C)CC2CCC[NH2+]2)cc1OC | {
"plogp": {
"source": -3.7,
"target": -1.48,
"change": 2.22
},
"qed": {
"source": 0.67,
"target": 0.82,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.61,
"target": 0.85,
"change": 0.24
},
"mutagenic... | 1 | train | seen | COc1ccc(NC(C)CC2CCC[NH2+]2)cc1OC | bbbp+plogp+qed |
mumoinstruct:train:7f88add69aaba448 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCN1CCOCC1)c1ccc(O)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "O=C(NCCN1CCOCC1)c1ccc(O)nc1", "properties": {"plogp": {"source": -0.69, "target": 1.11, "change": 1.8}, "qed": {"source": 0.78, "target": 0.9, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.96, "change": 0.32}, "mutagenicity": {"source": 0... | bbbp+plogp+qed | O=C(NCCN1CCOCC1)c1ccc(O)nc1 | O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 | {
"plogp": {
"source": -0.69,
"target": 1.11,
"change": 1.8
},
"qed": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.96,
"change": 0.32
},
"mutagenicity": {
... | 5 | train | seen | O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:828cf97ee1eb1402 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penali... | <SMILES> Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -27.84, "target": -18.58, "change": 9.26}, "qed": {"source": 0.35, "target": 0.55, "change": 0.2}, "drd2": {"source": 0.04, "target": 0.93, "change": 0.89}, "bbbp": {"source": 0.73,... | bbbp+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -27.84,
"target": -18.58,
"change": 9.26
},
"qed": {
"source": 0.35,
"target": 0.55,
"change": 0.2
},
"drd2": {
"source": 0.04,
"target": 0.93,
"change": 0.89
},
"bbbp": {
"source": 0.73,
"target": 0.94,
"change": 0.21
},
"mutageni... | 0 | train | seen | Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+plogp+qed |
mumoinstruct:train:3bc7151a87976061 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)NC(=O)C[NH+]1CCN(CCO)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> COC(=O)NC(=O)C[NH+]1CCN(CCOc2ccccc2)CC1 </SMILES> | {"source_smiles": "COC(=O)NC(=O)C[NH+]1CCN(CCO)CC1", "properties": {"plogp": {"source": -4.64, "target": -2.37, "change": 2.27}, "qed": {"source": 0.49, "target": 0.71, "change": 0.22}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.68, "target": 0.93, "change": 0.25}, "mutagenicity": {"... | bbbp+plogp+qed | COC(=O)NC(=O)C[NH+]1CCN(CCO)CC1 | COC(=O)NC(=O)C[NH+]1CCN(CCOc2ccccc2)CC1 | {
"plogp": {
"source": -4.64,
"target": -2.37,
"change": 2.27
},
"qed": {
"source": 0.49,
"target": 0.71,
"change": 0.22
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.68,
"target": 0.93,
"change": 0.25
},
"mutagenicit... | 4 | train | seen | COC(=O)NC(=O)C[NH+]1CCN(CCOc2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:58ff3ca2a9963f41 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CN1CC[NH+](CCO)CC1)Nc1c(F)cccc1F </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> Cc1cc(C[NH+]2CCN(CC(=O)Nc3c(F)cccc3F)CC2)ccc1F </SMILES> | {"source_smiles": "O=C(CN1CC[NH+](CCO)CC1)Nc1c(F)cccc1F", "properties": {"plogp": {"source": -2.64, "target": -0.53, "change": 2.11}, "qed": {"source": 0.66, "target": 0.83, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.43, "target": 0.75, "change": 0.32}, "mutagenicity"... | bbbp+plogp+qed | O=C(CN1CC[NH+](CCO)CC1)Nc1c(F)cccc1F | Cc1cc(C[NH+]2CCN(CC(=O)Nc3c(F)cccc3F)CC2)ccc1F | {
"plogp": {
"source": -2.64,
"target": -0.53,
"change": 2.11
},
"qed": {
"source": 0.66,
"target": 0.83,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.43,
"target": 0.75,
"change": 0.32
},
"mutagenicity... | 0 | train | seen | Cc1cc(C[NH+]2CCN(CC(=O)Nc3c(F)cccc3F)CC2)ccc1F | bbbp+plogp+qed |
mumoinstruct:train:1e74438ed31dbcf9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cc1ccccc1NC(=O)CCN1CCN(c2ccccn2)CC1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1", "properties": {"plogp": {"source": 0.34, "target": 1.71, "change": 1.37}, "qed": {"source": 0.76, "target": 0.92, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.08, "change": 0.07}, "bbbp": {"source": 0.73, "target": 0.98, "change": 0.25}, "muta... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1 | Cc1ccccc1NC(=O)CCN1CCN(c2ccccn2)CC1 | {
"plogp": {
"source": 0.34,
"target": 1.71,
"change": 1.37
},
"qed": {
"source": 0.76,
"target": 0.92,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.08,
"change": 0.07
},
"bbbp": {
"source": 0.73,
"target": 0.98,
"change": 0.25
},
"mutagenicit... | 1 | train | seen | Cc1ccccc1NC(=O)CCN1CCN(c2ccccn2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:0cbd75a04e02d210 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1[nH]c(-c2ccncc2)nc2c1CNCC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CNCC2 </SMILES> | {"source_smiles": "O=c1[nH]c(-c2ccncc2)nc2c1CNCC2", "properties": {"plogp": {"source": -0.76, "target": 0.5, "change": 1.26}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.08, "target": 0.01, "change": -0.07}, "bbbp": {"source": 0.58, "target": 0.96, "change": 0.38}, "mutagenicity": {"so... | bbbp+plogp+qed | O=c1[nH]c(-c2ccncc2)nc2c1CNCC2 | O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CNCC2 | {
"plogp": {
"source": -0.76,
"target": 0.5,
"change": 1.26
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0.08,
"target": 0.01,
"change": -0.07
},
"bbbp": {
"source": 0.58,
"target": 0.96,
"change": 0.38
},
"mutagenici... | 1 | train | seen | O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CNCC2 | bbbp+plogp+qed |
mumoinstruct:train:69ace040216b9e10 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CC[NH+]1CCN(c2ccccc2NC(=O)CSc2ccccn2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> C=CN1CCN(c2ccccc2NC(=O)CSc2ccccn2)CC1 </SMILES> | {"source_smiles": "C=CC[NH+]1CCN(c2ccccc2NC(=O)CSc2ccccn2)CC1", "properties": {"plogp": {"source": -0.65, "target": 1.42, "change": 2.07}, "qed": {"source": 0.58, "target": 0.81, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.6, "target": 0.95, "change": 0.35}, "mutagenic... | bbbp+plogp+qed | C=CC[NH+]1CCN(c2ccccc2NC(=O)CSc2ccccn2)CC1 | C=CN1CCN(c2ccccc2NC(=O)CSc2ccccn2)CC1 | {
"plogp": {
"source": -0.65,
"target": 1.42,
"change": 2.07
},
"qed": {
"source": 0.58,
"target": 0.81,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.6,
"target": 0.95,
"change": 0.35
},
"mutagenicity":... | 1 | train | seen | C=CN1CCN(c2ccccc2NC(=O)CSc2ccccn2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:be7130a1bffe0c68 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CC1CCCCC[NH2+]1)[NH2+]CC1CC[NH+](C(C)C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC(CC1CCCCC[NH2+]1)[NH2+]CC1CCOCC1 </SMILES> | {"source_smiles": "CC(CC1CCCCC[NH2+]1)[NH2+]CC1CC[NH+](C(C)C)C1", "properties": {"plogp": {"source": -9.86, "target": -7.45, "change": 2.41}, "qed": {"source": 0.57, "target": 0.73, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.2, "target": 0.56, "change": 0.36}, "mutag... | bbbp+plogp+qed | CC(CC1CCCCC[NH2+]1)[NH2+]CC1CC[NH+](C(C)C)C1 | CC(CC1CCCCC[NH2+]1)[NH2+]CC1CCOCC1 | {
"plogp": {
"source": -9.86,
"target": -7.45,
"change": 2.41
},
"qed": {
"source": 0.57,
"target": 0.73,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.2,
"target": 0.56,
"change": 0.36
},
"mutagenicity... | 5 | train | seen | CC(CC1CCCCC[NH2+]1)[NH2+]CC1CCOCC1 | bbbp+plogp+qed |
mumoinstruct:train:244890ef0620569f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C[NH+](C)C)cc1NC(=O)C(=O)N(C)CCC(C)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> Cc1ccc(C(C)(C)C)cc1NC(=O)C(=O)N(C)CCC(C)O </SMILES> | {"source_smiles": "Cc1ccc(C[NH+](C)C)cc1NC(=O)C(=O)N(C)CCC(C)O", "properties": {"plogp": {"source": -2.52, "target": 0.46, "change": 2.98}, "qed": {"source": 0.64, "target": 0.84, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.18, "target": 0.89, "change": 0.71}, "mutagenici... | bbbp+plogp+qed | Cc1ccc(C[NH+](C)C)cc1NC(=O)C(=O)N(C)CCC(C)O | Cc1ccc(C(C)(C)C)cc1NC(=O)C(=O)N(C)CCC(C)O | {
"plogp": {
"source": -2.52,
"target": 0.46,
"change": 2.98
},
"qed": {
"source": 0.64,
"target": 0.84,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.18,
"target": 0.89,
"change": 0.71
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(C(C)(C)C)cc1NC(=O)C(=O)N(C)CCC(C)O | bbbp+plogp+qed |
mumoinstruct:train:44c0ed8ce9a9cb26 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1cc(C)cc(CC)c1-c1c(OS(=O)(=O)N(C)C)n2n(c1=O)CCOCC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CCOc1c(-c2c(CC)cc(C)cc2CC)c(=O)n2n1CCOCC2 </SMILES> | {"source_smiles": "CCc1cc(C)cc(CC)c1-c1c(OS(=O)(=O)N(C)C)n2n(c1=O)CCOCC2", "properties": {"plogp": {"source": -3.86, "target": -2.69, "change": 1.17}, "qed": {"source": 0.71, "target": 0.84, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.66, "target": 0.91, "change": 0.2... | bbbp+plogp+qed | CCc1cc(C)cc(CC)c1-c1c(OS(=O)(=O)N(C)C)n2n(c1=O)CCOCC2 | CCOc1c(-c2c(CC)cc(C)cc2CC)c(=O)n2n1CCOCC2 | {
"plogp": {
"source": -3.86,
"target": -2.69,
"change": 1.17
},
"qed": {
"source": 0.71,
"target": 0.84,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.66,
"target": 0.91,
"change": 0.25
},
"mutagenic... | 5 | train | seen | CCOc1c(-c2c(CC)cc(C)cc2CC)c(=O)n2n1CCOCC2 | bbbp+plogp+qed |
mumoinstruct:train:b18742d9e9ed0cb7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCCC1)C(c1ccc(Cl)cc1)N1CC[NH+](C2CCCCC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> O=C(NC1CCCC1)C(c1ccc(Cl)cc1)N1CCCCC1 </SMILES> | {"source_smiles": "O=C(NC1CCCC1)C(c1ccc(Cl)cc1)N1CC[NH+](C2CCCCC2)CC1", "properties": {"plogp": {"source": -0.3, "target": 1.96, "change": 2.26}, "qed": {"source": 0.79, "target": 0.91, "change": 0.12}, "drd2": {"source": 0.05, "target": 0.1, "change": 0.05}, "bbbp": {"source": 0.49, "target": 0.99, "change": 0.5}, "mu... | bbbp+plogp+qed | O=C(NC1CCCC1)C(c1ccc(Cl)cc1)N1CC[NH+](C2CCCCC2)CC1 | O=C(NC1CCCC1)C(c1ccc(Cl)cc1)N1CCCCC1 | {
"plogp": {
"source": -0.3,
"target": 1.96,
"change": 2.26
},
"qed": {
"source": 0.79,
"target": 0.91,
"change": 0.12
},
"drd2": {
"source": 0.05,
"target": 0.1,
"change": 0.05
},
"bbbp": {
"source": 0.49,
"target": 0.99,
"change": 0.5
},
"mutagenicity"... | 2 | train | seen | O=C(NC1CCCC1)C(c1ccc(Cl)cc1)N1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:fe8a7f09e85d6177 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)o1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> Cc1cc(C(=O)OCC(=O)Nc2ccc(F)cc2)c(C)o1 </SMILES> | {"source_smiles": "Cc1cc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)o1", "properties": {"plogp": {"source": 0.7, "target": 1.88, "change": 1.18}, "qed": {"source": 0.7, "target": 0.88, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.74, "target": 0.98, "change": 0.24}, "mu... | bbbp+plogp+qed | Cc1cc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)o1 | Cc1cc(C(=O)OCC(=O)Nc2ccc(F)cc2)c(C)o1 | {
"plogp": {
"source": 0.7,
"target": 1.88,
"change": 1.18
},
"qed": {
"source": 0.7,
"target": 0.88,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.74,
"target": 0.98,
"change": 0.24
},
"mutagenicity": {
"... | 1 | train | seen | Cc1cc(C(=O)OCC(=O)Nc2ccc(F)cc2)c(C)o1 | bbbp+plogp+qed |
mumoinstruct:train:f3927164f0221eb4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCC(CCNC(=O)NC2CCCN(c3ccccc3F)C2=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> C#CCNC(=O)NC1CCCN(c2ccccc2F)C1=O </SMILES> | {"source_smiles": "C[NH+]1CCC(CCNC(=O)NC2CCCN(c3ccccc3F)C2=O)CC1", "properties": {"plogp": {"source": -1.69, "target": -0.4, "change": 1.29}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.69, "target": 0.99, "change": 0.3}, "mutag... | bbbp+plogp+qed | C[NH+]1CCC(CCNC(=O)NC2CCCN(c3ccccc3F)C2=O)CC1 | C#CCNC(=O)NC1CCCN(c2ccccc2F)C1=O | {
"plogp": {
"source": -1.69,
"target": -0.4,
"change": 1.29
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.69,
"target": 0.99,
"change": 0.3
},
"mutagenicity"... | 4 | train | seen | C#CCNC(=O)NC1CCCN(c2ccccc2F)C1=O | bbbp+plogp+qed |
mumoinstruct:train:80143d4e6f979436 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C3COCCN3)cc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccccc2)c1 </SMILES> | {"source_smiles": "CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C3COCCN3)cc2)c1", "properties": {"plogp": {"source": 0.71, "target": 1.9, "change": 1.19}, "qed": {"source": 0.7, "target": 0.82, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.58, "target": 0.89, "change": 0.31}, "muta... | bbbp+plogp+qed | CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C3COCCN3)cc2)c1 | CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccccc2)c1 | {
"plogp": {
"source": 0.71,
"target": 1.9,
"change": 1.19
},
"qed": {
"source": 0.7,
"target": 0.82,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.58,
"target": 0.89,
"change": 0.31
},
"mutagenicity": ... | 4 | train | seen | CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccccc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:ea418d9a35ee14a2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(F)ccc12 </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": 1.01, "change": 1.07}, "qed": {"source": 0.3, "target": 0.45, "change": 0.15}, "drd2": {"source": 0.37, "target": 0.91, "change": 0.54}, "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)c2cc(F)ccc12 | {
"plogp": {
"source": -0.06,
"target": 1.01,
"change": 1.07
},
"qed": {
"source": 0.3,
"target": 0.45,
"change": 0.15
},
"drd2": {
"source": 0.37,
"target": 0.91,
"change": 0.54
},
"bbbp": {
"source": 0.21,
"target": 0.6,
"change": 0.39
},
"mutagenicity... | 5 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(F)ccc12 | bbbp+plogp+qed |
mumoinstruct:train:38acf6431dbfe463 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)CCc1ccc(CCNC(=O)c2cc(Cl)ccc2OC)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> COc1ccc(Cl)cc1C(=O)NCCc1ccc(Cl)cc1 </SMILES> | {"source_smiles": "CNC(=O)CCc1ccc(CCNC(=O)c2cc(Cl)ccc2OC)cc1", "properties": {"plogp": {"source": 1.97, "target": 2.97, "change": 1.0}, "qed": {"source": 0.75, "target": 0.9, "change": 0.15}, "drd2": {"source": 0.06, "target": 0.01, "change": -0.05}, "bbbp": {"source": 0.65, "target": 0.89, "change": 0.24}, "mutagenici... | bbbp+plogp+qed | CNC(=O)CCc1ccc(CCNC(=O)c2cc(Cl)ccc2OC)cc1 | COc1ccc(Cl)cc1C(=O)NCCc1ccc(Cl)cc1 | {
"plogp": {
"source": 1.97,
"target": 2.97,
"change": 1
},
"qed": {
"source": 0.75,
"target": 0.9,
"change": 0.15
},
"drd2": {
"source": 0.06,
"target": 0.01,
"change": -0.05
},
"bbbp": {
"source": 0.65,
"target": 0.89,
"change": 0.24
},
"mutagenicity":... | 1 | train | seen | COc1ccc(Cl)cc1C(=O)NCCc1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:3f23f04dba56db85 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1C(C(O)c2ccc(O)c(O)c2)CCCN1Cc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> O=C1C(C(O)c2cccc(Cl)c2)CCCN1Cc1ccccc1 </SMILES> | {"source_smiles": "O=C1C(C(O)c2ccc(O)c(O)c2)CCCN1Cc1ccccc1", "properties": {"plogp": {"source": 0.31, "target": 1.39, "change": 1.08}, "qed": {"source": 0.75, "target": 0.93, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.54, "target": 0.95, "change": 0.41}, "mutagenicit... | bbbp+plogp+qed | O=C1C(C(O)c2ccc(O)c(O)c2)CCCN1Cc1ccccc1 | O=C1C(C(O)c2cccc(Cl)c2)CCCN1Cc1ccccc1 | {
"plogp": {
"source": 0.31,
"target": 1.39,
"change": 1.08
},
"qed": {
"source": 0.75,
"target": 0.93,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.54,
"target": 0.95,
"change": 0.41
},
"mutagenicity"... | 5 | train | seen | O=C1C(C(O)c2cccc(Cl)c2)CCCN1Cc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:047ad32940dfd458 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CSC1CCCC1[NH+](C)CC1(CO)COC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> CSC1CCCC1[NH+](C)CC1(COc2ccccc2)COC1 </SMILES> | {"source_smiles": "CSC1CCCC1[NH+](C)CC1(CO)COC1", "properties": {"plogp": {"source": -4.34, "target": -1.93, "change": 2.41}, "qed": {"source": 0.7, "target": 0.83, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.32, "target": 0.71, "change": 0.39}, "mutagenicity": {"source"... | bbbp+plogp+qed | CSC1CCCC1[NH+](C)CC1(CO)COC1 | CSC1CCCC1[NH+](C)CC1(COc2ccccc2)COC1 | {
"plogp": {
"source": -4.34,
"target": -1.93,
"change": 2.41
},
"qed": {
"source": 0.7,
"target": 0.83,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.32,
"target": 0.71,
"change": 0.39
},
"mutagenicity": {
... | 2 | train | seen | CSC1CCCC1[NH+](C)CC1(COc2ccccc2)COC1 | bbbp+plogp+qed |
mumoinstruct:train:a8184c336a42c0cc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC(C)C[NH+](Cc2ccccc2CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> O=C(NCc1ccccc1F)c1ccc(Cl)cc1[N+](=O)[O-] </SMILES> | {"source_smiles": "CC1CC(C)C[NH+](Cc2ccccc2CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])C1", "properties": {"plogp": {"source": -0.31, "target": 2.24, "change": 2.55}, "qed": {"source": 0.56, "target": 0.7, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.97, "change": 0.3... | bbbp+plogp+qed | CC1CC(C)C[NH+](Cc2ccccc2CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])C1 | O=C(NCc1ccccc1F)c1ccc(Cl)cc1[N+](=O)[O-] | {
"plogp": {
"source": -0.31,
"target": 2.24,
"change": 2.55
},
"qed": {
"source": 0.56,
"target": 0.7,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.97,
"change": 0.36
},
"mutagenicity": {
... | 2 | train | seen | O=C(NCc1ccccc1F)c1ccc(Cl)cc1[N+](=O)[O-] | bbbp+plogp+qed |
mumoinstruct:train:39235087bf400181 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CN1CCCN(Cc2ccc(C(=O)O)cc2)CC1)Nc1ccc(Oc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CN1CCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1 </SMILES> | {"source_smiles": "O=C(CN1CCCN(Cc2ccc(C(=O)O)cc2)CC1)Nc1ccc(Oc2ccccc2)cc1", "properties": {"plogp": {"source": -0.7, "target": 1.97, "change": 2.67}, "qed": {"source": 0.52, "target": 0.92, "change": 0.4}, "drd2": {"source": 0.28, "target": 0.01, "change": -0.27}, "bbbp": {"source": 0.51, "target": 0.98, "change": 0.47... | bbbp+plogp+qed | O=C(CN1CCCN(Cc2ccc(C(=O)O)cc2)CC1)Nc1ccc(Oc2ccccc2)cc1 | CN1CCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1 | {
"plogp": {
"source": -0.7,
"target": 1.97,
"change": 2.67
},
"qed": {
"source": 0.52,
"target": 0.92,
"change": 0.4
},
"drd2": {
"source": 0.28,
"target": 0.01,
"change": -0.27
},
"bbbp": {
"source": 0.51,
"target": 0.98,
"change": 0.47
},
"mutagenicit... | 0 | train | seen | CN1CCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:d84ec83f3a64cbae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC1CCN(c2ncnc(N3CCC(Oc4ccc(C(C)NC(C)=O)cc4)C3)c2F)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3nc(C)ccc3F)C2)cc1 </SMILES> | {"source_smiles": "COC1CCN(c2ncnc(N3CCC(Oc4ccc(C(C)NC(C)=O)cc4)C3)c2F)C1", "properties": {"plogp": {"source": -0.32, "target": 0.87, "change": 1.19}, "qed": {"source": 0.7, "target": 0.89, "change": 0.19}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.56, "target": 0.91, "change": 0.35}... | bbbp+plogp+qed | COC1CCN(c2ncnc(N3CCC(Oc4ccc(C(C)NC(C)=O)cc4)C3)c2F)C1 | CC(=O)NC(C)c1ccc(OC2CCN(c3nc(C)ccc3F)C2)cc1 | {
"plogp": {
"source": -0.32,
"target": 0.87,
"change": 1.19
},
"qed": {
"source": 0.7,
"target": 0.89,
"change": 0.19
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.56,
"target": 0.91,
"change": 0.35
},
"mutagenicity"... | 0 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3nc(C)ccc3F)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:7ec5b36372d8f2f6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NNc1ccc(S(=O)(=O)N2CCCC2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> O=S(=O)(c1ccc(NC2CCCC2)nc1)N1CCCC1 </SMILES> | {"source_smiles": "NNc1ccc(S(=O)(=O)N2CCCC2)cn1", "properties": {"plogp": {"source": -0.29, "target": 1.18, "change": 1.47}, "qed": {"source": 0.58, "target": 0.92, "change": 0.34}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.94, "change": 0.23}, "mutagenicity": {"source"... | bbbp+plogp+qed | NNc1ccc(S(=O)(=O)N2CCCC2)cn1 | O=S(=O)(c1ccc(NC2CCCC2)nc1)N1CCCC1 | {
"plogp": {
"source": -0.29,
"target": 1.18,
"change": 1.47
},
"qed": {
"source": 0.58,
"target": 0.92,
"change": 0.34
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.94,
"change": 0.23
},
"mutagenicity": {
... | 0 | train | seen | O=S(=O)(c1ccc(NC2CCCC2)nc1)N1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:7428ac9859856b4c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2O)cc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1OC </SMILES> | {"source_smiles": "COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2O)cc1OC", "properties": {"plogp": {"source": -0.39, "target": 0.77, "change": 1.16}, "qed": {"source": 0.79, "target": 0.91, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.15, "target": 0.48, "change": 0.33}, "mutagenicit... | bbbp+plogp+qed | COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2O)cc1OC | COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1OC | {
"plogp": {
"source": -0.39,
"target": 0.77,
"change": 1.16
},
"qed": {
"source": 0.79,
"target": 0.91,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.15,
"target": 0.48,
"change": 0.33
},
"mutagenicity"... | 4 | train | seen | COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1OC | bbbp+plogp+qed |
mumoinstruct:train:53fee642d28abab2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CC1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)C1c1cccs1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> N#CC1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)C1c1cccs1 </SMILES> | {"source_smiles": "N#CC1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)C1c1cccs1", "properties": {"plogp": {"source": 0.26, "target": 1.41, "change": 1.15}, "qed": {"source": 0.78, "target": 0.89, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.92, "change": 0.24... | bbbp+plogp+qed | N#CC1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)C1c1cccs1 | N#CC1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)C1c1cccs1 | {
"plogp": {
"source": 0.26,
"target": 1.41,
"change": 1.15
},
"qed": {
"source": 0.78,
"target": 0.89,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.92,
"change": 0.24
},
"mutagenicity": {
... | 4 | train | seen | N#CC1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)C1c1cccs1 | bbbp+plogp+qed |
mumoinstruct:train:cf91f164148fc609 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(S(=O)(=O)N(C)C)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1cccc(Cl)c1 </SMILES> | {"source_smiles": "CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(S(=O)(=O)N(C)C)cc1", "properties": {"plogp": {"source": 0.04, "target": 1.12, "change": 1.08}, "qed": {"source": 0.72, "target": 0.86, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.42, "target": 0.79, "change": 0.37},... | bbbp+plogp+qed | CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(S(=O)(=O)N(C)C)cc1 | CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1cccc(Cl)c1 | {
"plogp": {
"source": 0.04,
"target": 1.12,
"change": 1.08
},
"qed": {
"source": 0.72,
"target": 0.86,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.42,
"target": 0.79,
"change": 0.37
},
"mutagenicity": {
... | 1 | train | seen | CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1cccc(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:243a2375bfa546c0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CC[NH+](CC2CCOC2)CC1)NC1CCCCC1CO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CCC1CCC(NC(=O)NC2CC[NH+](CC3CCOC3)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CC[NH+](CC2CCOC2)CC1)NC1CCCCC1CO", "properties": {"plogp": {"source": -3.44, "target": -1.77, "change": 1.67}, "qed": {"source": 0.57, "target": 0.71, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.43, "target": 0.71, "change": 0.28}, "mutagenici... | bbbp+plogp+qed | O=C(NC1CC[NH+](CC2CCOC2)CC1)NC1CCCCC1CO | CCC1CCC(NC(=O)NC2CC[NH+](CC3CCOC3)CC2)CC1 | {
"plogp": {
"source": -3.44,
"target": -1.77,
"change": 1.67
},
"qed": {
"source": 0.57,
"target": 0.71,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.43,
"target": 0.71,
"change": 0.28
},
"mutagenicity... | 5 | train | seen | CCC1CCC(NC(=O)NC2CC[NH+](CC3CCOC3)CC2)CC1 | bbbp+plogp+qed |
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