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:dcc8d898ef8c0d8c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCC[NH+]1CC(=O)NC1CC[NH+](Cc2ccccn2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> Cc1ccccc1CCC(=O)NC1CC[NH+](Cc2ccccn2)CC1 </SMILES> | {"source_smiles": "CC1CCC[NH+]1CC(=O)NC1CC[NH+](Cc2ccccn2)CC1", "properties": {"plogp": {"source": -5.05, "target": -0.51, "change": 4.54}, "qed": {"source": 0.64, "target": 0.84, "change": 0.2}, "drd2": {"source": 0.04, "target": 0.04, "change": 0.0}, "bbbp": {"source": 0.36, "target": 0.57, "change": 0.21}, "mutageni... | bbbp+plogp+qed | CC1CCC[NH+]1CC(=O)NC1CC[NH+](Cc2ccccn2)CC1 | Cc1ccccc1CCC(=O)NC1CC[NH+](Cc2ccccn2)CC1 | {
"plogp": {
"source": -5.05,
"target": -0.51,
"change": 4.54
},
"qed": {
"source": 0.64,
"target": 0.84,
"change": 0.2
},
"drd2": {
"source": 0.04,
"target": 0.04,
"change": 0
},
"bbbp": {
"source": 0.36,
"target": 0.57,
"change": 0.21
},
"mutagenicity"... | 4 | train | seen | Cc1ccccc1CCC(=O)NC1CC[NH+](Cc2ccccn2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:e7ac7942f9387a95 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(N(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> Cc1cccc(N(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1 </SMILES> | {"source_smiles": "Cc1cccc(N(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c1", "properties": {"plogp": {"source": -2.79, "target": 1.35, "change": 4.14}, "qed": {"source": 0.82, "target": 0.94, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.87, "change": 0.36}, "mut... | bbbp+plogp+qed | Cc1cccc(N(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c1 | Cc1cccc(N(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1 | {
"plogp": {
"source": -2.79,
"target": 1.35,
"change": 4.14
},
"qed": {
"source": 0.82,
"target": 0.94,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.87,
"change": 0.36
},
"mutagenicity": {
... | 4 | train | seen | Cc1cccc(N(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1 | bbbp+plogp+qed |
mumoinstruct:train:047344022110be21 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1C(=O)COC(C(=O)NCCC[NH+](C)C)C1c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCC(C)NC(=O)C1OCC(=O)N(C)C1c1ccccc1 </SMILES> | {"source_smiles": "CN1C(=O)COC(C(=O)NCCC[NH+](C)C)C1c1ccccc1", "properties": {"plogp": {"source": -3.26, "target": -0.83, "change": 2.43}, "qed": {"source": 0.68, "target": 0.91, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.45, "target": 0.97, "change": 0.52}, "mutagenici... | bbbp+plogp+qed | CN1C(=O)COC(C(=O)NCCC[NH+](C)C)C1c1ccccc1 | CCC(C)NC(=O)C1OCC(=O)N(C)C1c1ccccc1 | {
"plogp": {
"source": -3.26,
"target": -0.83,
"change": 2.43
},
"qed": {
"source": 0.68,
"target": 0.91,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.45,
"target": 0.97,
"change": 0.52
},
"mutagenicity": {
... | 2 | train | seen | CCC(C)NC(=O)C1OCC(=O)N(C)C1c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:8937275a2d30d000 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CC[NH+](C)C1CCCCC1)C(=O)CCn1nnc2ccccc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CN(C(=O)CCn1nnc2ccccc2c1=O)C(=O)NC1CCCCC1 </SMILES> | {"source_smiles": "CN(CC[NH+](C)C1CCCCC1)C(=O)CCn1nnc2ccccc2c1=O", "properties": {"plogp": {"source": -1.97, "target": 0.39, "change": 2.36}, "qed": {"source": 0.77, "target": 0.9, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.99, "change": 0.34}, "mutageni... | bbbp+plogp+qed | CN(CC[NH+](C)C1CCCCC1)C(=O)CCn1nnc2ccccc2c1=O | CN(C(=O)CCn1nnc2ccccc2c1=O)C(=O)NC1CCCCC1 | {
"plogp": {
"source": -1.97,
"target": 0.39,
"change": 2.36
},
"qed": {
"source": 0.77,
"target": 0.9,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.99,
"change": 0.34
},
"mutagenicity": {
... | 2 | train | seen | CN(C(=O)CCn1nnc2ccccc2c1=O)C(=O)NC1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:ce5a7e21331aa147 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CCC(C)(O)C4)n3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3nccc(C(F)(F)F)n3)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CCC(C)(O)C4)n3)C2)cc1", "properties": {"plogp": {"source": -0.61, "target": 0.68, "change": 1.29}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.44, "target": 0.93, "change": 0.... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CCC(C)(O)C4)n3)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3nccc(C(F)(F)F)n3)C2)cc1 | {
"plogp": {
"source": -0.61,
"target": 0.68,
"change": 1.29
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.44,
"target": 0.93,
"change": 0.49
},
"mutagenic... | 2 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3nccc(C(F)(F)F)n3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:034ee0661451b7a0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2cc(CNC(=O)c3ccc(=O)[nH]n3)ccn2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> Cc1ccc(C(=O)NCc2ccnc(N3CCN(C)CC3)c2)cn1 </SMILES> | {"source_smiles": "CN1CCN(c2cc(CNC(=O)c3ccc(=O)[nH]n3)ccn2)CC1", "properties": {"plogp": {"source": -0.77, "target": 0.62, "change": 1.39}, "qed": {"source": 0.81, "target": 0.92, "change": 0.11}, "drd2": {"source": 0.03, "target": 0.04, "change": 0.01}, "bbbp": {"source": 0.67, "target": 0.9, "change": 0.23}, "mutagen... | bbbp+plogp+qed | CN1CCN(c2cc(CNC(=O)c3ccc(=O)[nH]n3)ccn2)CC1 | Cc1ccc(C(=O)NCc2ccnc(N3CCN(C)CC3)c2)cn1 | {
"plogp": {
"source": -0.77,
"target": 0.62,
"change": 1.39
},
"qed": {
"source": 0.81,
"target": 0.92,
"change": 0.11
},
"drd2": {
"source": 0.03,
"target": 0.04,
"change": 0.01
},
"bbbp": {
"source": 0.67,
"target": 0.9,
"change": 0.23
},
"mutagenicit... | 4 | train | seen | Cc1ccc(C(=O)NCc2ccnc(N3CCN(C)CC3)c2)cn1 | bbbp+plogp+qed |
mumoinstruct:train:a2e31a46d56f4199 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.37, "target": 1.15, "change": 1.52}, "qed": {"source": 0.42, "target": 0.57, "change": 0.15}, "drd2": {"source": 0.1, "target": 0.46, "change": 0.36}, "bbbp": {"source": 0.54, "target": 0.84, ... | bbbp+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.37,
"target": 1.15,
"change": 1.52
},
"qed": {
"source": 0.42,
"target": 0.57,
"change": 0.15
},
"drd2": {
"source": 0.1,
"target": 0.46,
"change": 0.36
},
"bbbp": {
"source": 0.54,
"target": 0.84,
"change": 0.3
},
"mutagenicity... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:f52c3f1732a2265a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(O)C1CCCC[NH+]1Cc1ccccc1N1CC[NH+](CC)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCC(O)C1CCCC[NH+]1Cc1ccccc1N1CCCC(C)C1 </SMILES> | {"source_smiles": "CCC(O)C1CCCC[NH+]1Cc1ccccc1N1CC[NH+](CC)CC1", "properties": {"plogp": {"source": -4.22, "target": -1.4, "change": 2.82}, "qed": {"source": 0.68, "target": 0.87, "change": 0.19}, "drd2": {"source": 0.02, "target": 0.02, "change": 0.0}, "bbbp": {"source": 0.42, "target": 0.85, "change": 0.43}, "mutagen... | bbbp+plogp+qed | CCC(O)C1CCCC[NH+]1Cc1ccccc1N1CC[NH+](CC)CC1 | CCC(O)C1CCCC[NH+]1Cc1ccccc1N1CCCC(C)C1 | {
"plogp": {
"source": -4.22,
"target": -1.4,
"change": 2.82
},
"qed": {
"source": 0.68,
"target": 0.87,
"change": 0.19
},
"drd2": {
"source": 0.02,
"target": 0.02,
"change": 0
},
"bbbp": {
"source": 0.42,
"target": 0.85,
"change": 0.43
},
"mutagenicity"... | 1 | train | seen | CCC(O)C1CCCC[NH+]1Cc1ccccc1N1CCCC(C)C1 | bbbp+plogp+qed |
mumoinstruct:train:6bef695ad43212cf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc(CN2CCCNCCNCCCNCC2)c2cccnc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CCN1CCN(Cc2ccc(O)c3ncccc23)CC1 </SMILES> | {"source_smiles": "Oc1ccc(CN2CCCNCCNCCCNCC2)c2cccnc12", "properties": {"plogp": {"source": -28.55, "target": 1.1, "change": 29.65}, "qed": {"source": 0.65, "target": 0.93, "change": 0.28}, "drd2": {"source": 0.34, "target": 0.02, "change": -0.32}, "bbbp": {"source": 0.57, "target": 0.96, "change": 0.39}, "mutagenicity"... | bbbp+plogp+qed | Oc1ccc(CN2CCCNCCNCCCNCC2)c2cccnc12 | CCN1CCN(Cc2ccc(O)c3ncccc23)CC1 | {
"plogp": {
"source": -28.55,
"target": 1.1,
"change": 29.65
},
"qed": {
"source": 0.65,
"target": 0.93,
"change": 0.28
},
"drd2": {
"source": 0.34,
"target": 0.02,
"change": -0.32
},
"bbbp": {
"source": 0.57,
"target": 0.96,
"change": 0.39
},
"mutageni... | 2 | train | seen | CCN1CCN(Cc2ccc(O)c3ncccc23)CC1 | bbbp+plogp+qed |
mumoinstruct:train:fe32873ff5f87d35 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1", "properties": {"plogp": {"source": 0.24, "target": 1.41, "change": 1.17}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.87, "change": 0.28}... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 | COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 | {
"plogp": {
"source": 0.24,
"target": 1.41,
"change": 1.17
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.87,
"change": 0.28
},
"mutagenicity": {
... | 0 | train | seen | COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:1d7c3cf6803983f5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cnnc1CNC(=O)N1CC[NH+](CC2CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CCn1cnnc1CNC(=O)N1CCC(CN2CCOCC2)CC1 </SMILES> | {"source_smiles": "CCn1cnnc1CNC(=O)N1CC[NH+](CC2CC2)CC1", "properties": {"plogp": {"source": -3.13, "target": -0.5, "change": 2.63}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.43, "target": 0.92, "change": 0.49}, "mutagenicity"... | bbbp+plogp+qed | CCn1cnnc1CNC(=O)N1CC[NH+](CC2CC2)CC1 | CCn1cnnc1CNC(=O)N1CCC(CN2CCOCC2)CC1 | {
"plogp": {
"source": -3.13,
"target": -0.5,
"change": 2.63
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.43,
"target": 0.92,
"change": 0.49
},
"mutagenici... | 1 | train | seen | CCn1cnnc1CNC(=O)N1CCC(CN2CCOCC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:eecb6c8a71a822c9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCN(c2ccccc2NC(=O)NCc2ccc3c(c2)OCO3)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cc1ccccc1NC(=O)NCc1ccc2c(c1)OCO2 </SMILES> | {"source_smiles": "C[NH+]1CCN(c2ccccc2NC(=O)NCc2ccc3c(c2)OCO3)CC1", "properties": {"plogp": {"source": -0.74, "target": 2.12, "change": 2.86}, "qed": {"source": 0.75, "target": 0.91, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.75, "target": 0.99, "change": 0.24}, "mutage... | bbbp+plogp+qed | C[NH+]1CCN(c2ccccc2NC(=O)NCc2ccc3c(c2)OCO3)CC1 | Cc1ccccc1NC(=O)NCc1ccc2c(c1)OCO2 | {
"plogp": {
"source": -0.74,
"target": 2.12,
"change": 2.86
},
"qed": {
"source": 0.75,
"target": 0.91,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.75,
"target": 0.99,
"change": 0.24
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccccc1NC(=O)NCc1ccc2c(c1)OCO2 | bbbp+plogp+qed |
mumoinstruct:train:bcdc9fcea0490cea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](CCNC(=O)C1CCCN1S(=O)(=O)c1ccccc1)C1CCCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=C(NCCc1ccccc1F)C1CCCN1S(=O)(=O)c1ccccc1 </SMILES> | {"source_smiles": "C[NH+](CCNC(=O)C1CCCN1S(=O)(=O)c1ccccc1)C1CCCCC1", "properties": {"plogp": {"source": -1.83, "target": 0.9, "change": 2.73}, "qed": {"source": 0.72, "target": 0.84, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.94, "change": 0.56}, "mutag... | bbbp+plogp+qed | C[NH+](CCNC(=O)C1CCCN1S(=O)(=O)c1ccccc1)C1CCCCC1 | O=C(NCCc1ccccc1F)C1CCCN1S(=O)(=O)c1ccccc1 | {
"plogp": {
"source": -1.83,
"target": 0.9,
"change": 2.73
},
"qed": {
"source": 0.72,
"target": 0.84,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.94,
"change": 0.56
},
"mutagenicity": {
... | 5 | train | seen | O=C(NCCc1ccccc1F)C1CCCN1S(=O)(=O)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:3d0fdb85b5319a2e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)Nc1ccc(C(=O)O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contai... | <SMILES> CC(=O)Nc1ccc(Nc2ccccc2)cc1 </SMILES> | {"source_smiles": "CC(=O)Nc1ccc(C(=O)O)cc1", "properties": {"plogp": {"source": 1.45, "target": 2.83, "change": 1.38}, "qed": {"source": 0.72, "target": 0.84, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.97, "change": 0.36}, "mutagenicity": {"source": 0.23... | bbbp+plogp+qed | CC(=O)Nc1ccc(C(=O)O)cc1 | CC(=O)Nc1ccc(Nc2ccccc2)cc1 | {
"plogp": {
"source": 1.45,
"target": 2.83,
"change": 1.38
},
"qed": {
"source": 0.72,
"target": 0.84,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.97,
"change": 0.36
},
"mutagenicity": {
... | 0 | train | seen | CC(=O)Nc1ccc(Nc2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:f8cda4598d486dc5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC1(C[NH+]2CC3CCCC(C2)C3O)COC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CCC1C2CCCC1C[NH+](CC1(CO)COC1)C2 </SMILES> | {"source_smiles": "OCC1(C[NH+]2CC3CCCC(C2)C3O)COC1", "properties": {"plogp": {"source": -5.57, "target": -4.42, "change": 1.15}, "qed": {"source": 0.57, "target": 0.76, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.7, "change": 0.32}, "mutagenicity": {"so... | bbbp+plogp+qed | OCC1(C[NH+]2CC3CCCC(C2)C3O)COC1 | CCC1C2CCCC1C[NH+](CC1(CO)COC1)C2 | {
"plogp": {
"source": -5.57,
"target": -4.42,
"change": 1.15
},
"qed": {
"source": 0.57,
"target": 0.76,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.7,
"change": 0.32
},
"mutagenicity"... | 0 | train | seen | CCC1C2CCCC1C[NH+](CC1(CO)COC1)C2 | bbbp+plogp+qed |
mumoinstruct:train:0379db8f8edcd230 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]C1CCCCCC1C(=O)NCC(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> [NH3+]C1CCCCCC1C(=O)NCC1CCCC1 </SMILES> | {"source_smiles": "[NH3+]C1CCCCCC1C(=O)NCC(=O)[O-]", "properties": {"plogp": {"source": -7.88, "target": -4.55, "change": 3.33}, "qed": {"source": 0.53, "target": 0.72, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.84, "change": 0.45}, "mutagenicity": {"sou... | bbbp+plogp+qed | [NH3+]C1CCCCCC1C(=O)NCC(=O)[O-] | [NH3+]C1CCCCCC1C(=O)NCC1CCCC1 | {
"plogp": {
"source": -7.88,
"target": -4.55,
"change": 3.33
},
"qed": {
"source": 0.53,
"target": 0.72,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.84,
"change": 0.45
},
"mutagenicity": {
... | 4 | train | seen | [NH3+]C1CCCCCC1C(=O)NCC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:f9e2cb88702e1ed2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCS(=O)(=O)[N-]c1ccccc1C1=NN(S(C)(=O)=O)C(c2cccs2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CS(=O)(=O)N1N=C(c2ccccc2)CC1c1cccs1 </SMILES> | {"source_smiles": "CCS(=O)(=O)[N-]c1ccccc1C1=NN(S(C)(=O)=O)C(c2cccs2)C1", "properties": {"plogp": {"source": -0.36, "target": 0.79, "change": 1.15}, "qed": {"source": 0.73, "target": 0.88, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.92, "change": 0.22}, "m... | bbbp+plogp+qed | CCS(=O)(=O)[N-]c1ccccc1C1=NN(S(C)(=O)=O)C(c2cccs2)C1 | CS(=O)(=O)N1N=C(c2ccccc2)CC1c1cccs1 | {
"plogp": {
"source": -0.36,
"target": 0.79,
"change": 1.15
},
"qed": {
"source": 0.73,
"target": 0.88,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.92,
"change": 0.22
},
"mutagenicity": {
... | 4 | train | seen | CS(=O)(=O)N1N=C(c2ccccc2)CC1c1cccs1 | bbbp+plogp+qed |
mumoinstruct:train:5792c8df2d4ad6a8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(NC(=O)C(=O)NC(C)C(C)(C)C[NH+](C)C)c(Cl)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1ccc(NC(=O)C(=O)NC(C)C(C)(C)C(C)(C)C)c(Cl)n1 </SMILES> | {"source_smiles": "Cc1ccc(NC(=O)C(=O)NC(C)C(C)(C)C[NH+](C)C)c(Cl)n1", "properties": {"plogp": {"source": -2.17, "target": 0.74, "change": 2.91}, "qed": {"source": 0.54, "target": 0.65, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.93, "change": 0.4}, "mutag... | bbbp+plogp+qed | Cc1ccc(NC(=O)C(=O)NC(C)C(C)(C)C[NH+](C)C)c(Cl)n1 | Cc1ccc(NC(=O)C(=O)NC(C)C(C)(C)C(C)(C)C)c(Cl)n1 | {
"plogp": {
"source": -2.17,
"target": 0.74,
"change": 2.91
},
"qed": {
"source": 0.54,
"target": 0.65,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.93,
"change": 0.4
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccc(NC(=O)C(=O)NC(C)C(C)(C)C(C)(C)C)c(Cl)n1 | bbbp+plogp+qed |
mumoinstruct:train:bdb98b81364abf05 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)CCNC(C)C(=O)N1C(C)CCCC1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CC1CCCC(CCNC(C)C(=O)N2C(C)CCCC2C)C1 </SMILES> | {"source_smiles": "CC[NH+](CC)CCNC(C)C(=O)N1C(C)CCCC1C", "properties": {"plogp": {"source": -2.85, "target": 0.47, "change": 3.32}, "qed": {"source": 0.72, "target": 0.83, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.56, "target": 0.98, "change": 0.42}, "mutagenicity": ... | bbbp+plogp+qed | CC[NH+](CC)CCNC(C)C(=O)N1C(C)CCCC1C | CC1CCCC(CCNC(C)C(=O)N2C(C)CCCC2C)C1 | {
"plogp": {
"source": -2.85,
"target": 0.47,
"change": 3.32
},
"qed": {
"source": 0.72,
"target": 0.83,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.56,
"target": 0.98,
"change": 0.42
},
"mutagenicity"... | 5 | train | seen | CC1CCCC(CCNC(C)C(=O)N2C(C)CCCC2C)C1 | bbbp+plogp+qed |
mumoinstruct:train:703d0d1c82fdb7fb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C(F)F)C3)c(F)c21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(C)CC3)c(F)c21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C(F)F)C3)c(F)c21", "properties": {"plogp": {"source": -0.55, "target": 1.35, "change": 1.9}, "qed": {"source": 0.79, "target": 0.92, "change": 0.13}, "drd2": {"source": 0.03, "target": 0.0, "change": -0.03}, "bbbp": {"source": 0.38, "target": 0.7, "change": 0.32}, "... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C(F)F)C3)c(F)c21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(C)CC3)c(F)c21 | {
"plogp": {
"source": -0.55,
"target": 1.35,
"change": 1.9
},
"qed": {
"source": 0.79,
"target": 0.92,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 0,
"change": -0.03
},
"bbbp": {
"source": 0.38,
"target": 0.7,
"change": 0.32
},
"mutagenicity":... | 4 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(C)CC3)c(F)c21 | bbbp+plogp+qed |
mumoinstruct:train:385e2cacafdf447a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1n[nH]cc1CNC(=O)c1ccncc1C#CC[NH3+] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> Cc1ccccc1CNC(=O)c1ccncc1C#CC[NH3+] </SMILES> | {"source_smiles": "Cc1n[nH]cc1CNC(=O)c1ccncc1C#CC[NH3+]", "properties": {"plogp": {"source": -2.43, "target": -0.54, "change": 1.89}, "qed": {"source": 0.66, "target": 0.82, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.16, "target": 0.55, "change": 0.39}, "mutagenicity... | bbbp+plogp+qed | Cc1n[nH]cc1CNC(=O)c1ccncc1C#CC[NH3+] | Cc1ccccc1CNC(=O)c1ccncc1C#CC[NH3+] | {
"plogp": {
"source": -2.43,
"target": -0.54,
"change": 1.89
},
"qed": {
"source": 0.66,
"target": 0.82,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.16,
"target": 0.55,
"change": 0.39
},
"mutagenicit... | 5 | train | seen | Cc1ccccc1CNC(=O)c1ccncc1C#CC[NH3+] | bbbp+plogp+qed |
mumoinstruct:train:834a0a22f5af08aa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)NCCO3)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1 </SMILES> | {"source_smiles": "CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)NCCO3)cc1", "properties": {"plogp": {"source": -2.94, "target": 1.39, "change": 4.33}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.43, "target": 0.83, "change": 0.4}, "mutag... | bbbp+plogp+qed | CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)NCCO3)cc1 | CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1 | {
"plogp": {
"source": -2.94,
"target": 1.39,
"change": 4.33
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.43,
"target": 0.83,
"change": 0.4
},
"mutagenicity": {
... | 2 | train | seen | CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1 | bbbp+plogp+qed |
mumoinstruct:train:02483e994e8fb619 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC1CCN(c2ccc(Cl)cc2)C1)NC1CC[NH+]2CCCCC12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(NCC1CCN(c2ccc(Cl)cc2)C1)NC1CCCCC1 </SMILES> | {"source_smiles": "O=C(NCC1CCN(c2ccc(Cl)cc2)C1)NC1CC[NH+]2CCCCC12", "properties": {"plogp": {"source": -2.02, "target": 1.83, "change": 3.85}, "qed": {"source": 0.75, "target": 0.88, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.68, "target": 0.99, "change": 0.31}, "mut... | bbbp+plogp+qed | O=C(NCC1CCN(c2ccc(Cl)cc2)C1)NC1CC[NH+]2CCCCC12 | O=C(NCC1CCN(c2ccc(Cl)cc2)C1)NC1CCCCC1 | {
"plogp": {
"source": -2.02,
"target": 1.83,
"change": 3.85
},
"qed": {
"source": 0.75,
"target": 0.88,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.68,
"target": 0.99,
"change": 0.31
},
"mutagenicity... | 1 | train | seen | O=C(NCC1CCN(c2ccc(Cl)cc2)C1)NC1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:362a696aa8234a9d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)C1CCC[NH+](CC(=O)NNC(=O)c2ccccc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> Cc1cccc(C)c1NC(=O)C[NH+]1CCCC(C(C)O)C1 </SMILES> | {"source_smiles": "CC(O)C1CCC[NH+](CC(=O)NNC(=O)c2ccccc2)C1", "properties": {"plogp": {"source": -3.51, "target": -2.44, "change": 1.07}, "qed": {"source": 0.55, "target": 0.77, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.28, "target": 0.82, "change": 0.54}, "mutagenicit... | bbbp+plogp+qed | CC(O)C1CCC[NH+](CC(=O)NNC(=O)c2ccccc2)C1 | Cc1cccc(C)c1NC(=O)C[NH+]1CCCC(C(C)O)C1 | {
"plogp": {
"source": -3.51,
"target": -2.44,
"change": 1.07
},
"qed": {
"source": 0.55,
"target": 0.77,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.28,
"target": 0.82,
"change": 0.54
},
"mutagenicity": {
... | 4 | train | seen | Cc1cccc(C)c1NC(=O)C[NH+]1CCCC(C(C)O)C1 | bbbp+plogp+qed |
mumoinstruct:train:cbc985037c07ab75 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1c(N2CCOC(CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> COc1c(F)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 </SMILES> | {"source_smiles": "COc1c(N2CCOC(CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12", "properties": {"plogp": {"source": -0.75, "target": 0.86, "change": 1.61}, "qed": {"source": 0.79, "target": 0.94, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.52, "target": 0.74, "change": 0.22}... | bbbp+plogp+qed | COc1c(N2CCOC(CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | COc1c(F)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | {
"plogp": {
"source": -0.75,
"target": 0.86,
"change": 1.61
},
"qed": {
"source": 0.79,
"target": 0.94,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.52,
"target": 0.74,
"change": 0.22
},
"mutagenicity... | 0 | train | seen | COc1c(F)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | 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> Fc1cccc(C#Cc2cncc(OCC3CCN3)c2)c1 </SMILES> | {"source_smiles": "N#Cc1cncc(OCC2CCN2)c1", "properties": {"plogp": {"source": -1.07, "target": 0.16, "change": 1.23}, "qed": {"source": 0.76, "target": 0.88, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.15, "change": 0.14}, "bbbp": {"source": 0.67, "target": 0.92, "change": 0.25}, "mutagenicity": {"source": 0.... | bbbp+plogp+qed | N#Cc1cncc(OCC2CCN2)c1 | Fc1cccc(C#Cc2cncc(OCC3CCN3)c2)c1 | {
"plogp": {
"source": -1.07,
"target": 0.16,
"change": 1.23
},
"qed": {
"source": 0.76,
"target": 0.88,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.15,
"change": 0.14
},
"bbbp": {
"source": 0.67,
"target": 0.92,
"change": 0.25
},
"mutagenici... | 4 | train | seen | Fc1cccc(C#Cc2cncc(OCC3CCN3)c2)c1 | bbbp+plogp+qed |
mumoinstruct:train:9078253ba1cf301d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> O=S(=O)(Nc1ccc(F)cc1)c1ccc(Br)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1", "properties": {"plogp": {"source": 1.31, "target": 2.61, "change": 1.3}, "qed": {"source": 0.83, "target": 0.94, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.42, "target": 0.79, "change": 0.37}, "mutagenicity... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1 | O=S(=O)(Nc1ccc(F)cc1)c1ccc(Br)cc1 | {
"plogp": {
"source": 1.31,
"target": 2.61,
"change": 1.3
},
"qed": {
"source": 0.83,
"target": 0.94,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.42,
"target": 0.79,
"change": 0.37
},
"mutagenicity": {
... | 5 | train | seen | O=S(=O)(Nc1ccc(F)cc1)c1ccc(Br)cc1 | bbbp+plogp+qed |
mumoinstruct:train:f5d75138ca493221 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(=O)Nc2cc3c(cc2C(=O)O)OCCCO3)c(OC)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)c(OC)c1 </SMILES> | {"source_smiles": "COc1ccc(C(=O)Nc2cc3c(cc2C(=O)O)OCCCO3)c(OC)c1", "properties": {"plogp": {"source": -1.96, "target": 1.83, "change": 3.79}, "qed": {"source": 0.83, "target": 0.94, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.46, "target": 0.95, "change": 0.49}, "muta... | bbbp+plogp+qed | COc1ccc(C(=O)Nc2cc3c(cc2C(=O)O)OCCCO3)c(OC)c1 | COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)c(OC)c1 | {
"plogp": {
"source": -1.96,
"target": 1.83,
"change": 3.79
},
"qed": {
"source": 0.83,
"target": 0.94,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.46,
"target": 0.95,
"change": 0.49
},
"mutagenicity... | 2 | train | seen | COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)c(OC)c1 | bbbp+plogp+qed |
mumoinstruct:train:2c28c62410168dd4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(N2CCC(N3CCN(C(=O)OCCO)CC3)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (pena... | <SMILES> Cc1cc(C2CCN(C)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 </SMILES> | {"source_smiles": "Cc1cc(N2CCC(N3CCN(C(=O)OCCO)CC3)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12", "properties": {"plogp": {"source": 0.34, "target": 1.44, "change": 1.1}, "qed": {"source": 0.18, "target": 0.31, "change": 0.13}, "drd2": {"source": 0.14, "target": 0.83, "change": 0.69}, "bbbp": {"source": 0.28, "... | bbbp+plogp+qed | Cc1cc(N2CCC(N3CCN(C(=O)OCCO)CC3)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | Cc1cc(C2CCN(C)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | {
"plogp": {
"source": 0.34,
"target": 1.44,
"change": 1.1
},
"qed": {
"source": 0.18,
"target": 0.31,
"change": 0.13
},
"drd2": {
"source": 0.14,
"target": 0.83,
"change": 0.69
},
"bbbp": {
"source": 0.28,
"target": 0.56,
"change": 0.28
},
"mutagenicity... | 2 | train | seen | Cc1cc(C2CCN(C)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | bbbp+plogp+qed |
mumoinstruct:train:04d2f22e4d0c87d1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient... | <SMILES> Oc1ccc2c3c1OC1c4oc5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.18, "target": -25.88, "change": 3.3}, "qed": {"source": 0.16, "target": 0.67, "change": 0.51}, "drd2": {"source": 0.03, "target": 0.95, "change": 0.92}, "bbbp": {"source... | bbbp+plogp+qed | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4oc5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.18,
"target": -25.88,
"change": 3.3
},
"qed": {
"source": 0.16,
"target": 0.67,
"change": 0.51
},
"drd2": {
"source": 0.03,
"target": 0.95,
"change": 0.92
},
"bbbp": {
"source": 0.3,
"target": 0.97,
"change": 0.67
},
"mutagenic... | 5 | train | seen | Oc1ccc2c3c1OC1c4oc5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+plogp+qed |
mumoinstruct:train:b2860637edfd3736 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)c2cnn3c2NC(=C2CC2)C=C3C(F)F)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> O=C(Nc1ccc(Cl)cc1)c1cnn2c1NC(=C1CC1)C=C2C(F)F </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)c2cnn3c2NC(=C2CC2)C=C3C(F)F)cc1", "properties": {"plogp": {"source": -0.05, "target": 1.43, "change": 1.48}, "qed": {"source": 0.72, "target": 0.85, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.92, "change": 0.27}, ... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)c2cnn3c2NC(=C2CC2)C=C3C(F)F)cc1 | O=C(Nc1ccc(Cl)cc1)c1cnn2c1NC(=C1CC1)C=C2C(F)F | {
"plogp": {
"source": -0.05,
"target": 1.43,
"change": 1.48
},
"qed": {
"source": 0.72,
"target": 0.85,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.92,
"change": 0.27
},
"mutagenicity": {
... | 4 | train | seen | O=C(Nc1ccc(Cl)cc1)c1cnn2c1NC(=C1CC1)C=C2C(F)F | bbbp+plogp+qed |
mumoinstruct:train:c10487e1cb0670cf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C(=O)NCCC[NH+]1CCCCC1)C1CCN(C(=O)C2C=c3cc(Cl)ccc3=[NH+]2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> Cc1ccc(CNC(=O)C(C)C2CCN(C(=O)C3C=c4cc(Cl)ccc4=[NH+]3)CC2)cc1 </SMILES> | {"source_smiles": "CC(C(=O)NCCC[NH+]1CCCCC1)C1CCN(C(=O)C2C=c3cc(Cl)ccc3=[NH+]2)CC1", "properties": {"plogp": {"source": -4.83, "target": -2.08, "change": 2.75}, "qed": {"source": 0.44, "target": 0.72, "change": 0.28}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.31, "target": 0.8, "ch... | bbbp+plogp+qed | CC(C(=O)NCCC[NH+]1CCCCC1)C1CCN(C(=O)C2C=c3cc(Cl)ccc3=[NH+]2)CC1 | Cc1ccc(CNC(=O)C(C)C2CCN(C(=O)C3C=c4cc(Cl)ccc4=[NH+]3)CC2)cc1 | {
"plogp": {
"source": -4.83,
"target": -2.08,
"change": 2.75
},
"qed": {
"source": 0.44,
"target": 0.72,
"change": 0.28
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.31,
"target": 0.8,
"change": 0.49
},
"mutagenic... | 4 | train | seen | Cc1ccc(CNC(=O)C(C)C2CCN(C(=O)C3C=c4cc(Cl)ccc4=[NH+]3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:f97dbc967fe1f231 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(CCNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> Cc1cc(=O)n2nc(N3CCCC(C(=O)NCc4ccccc4F)C3)sc2n1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(CCNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)CC1", "properties": {"plogp": {"source": -3.34, "target": 0.15, "change": 3.49}, "qed": {"source": 0.61, "target": 0.72, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.46, "target": 0.96, "change": 0.5... | bbbp+plogp+qed | CC[NH+]1CCN(CCNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)CC1 | Cc1cc(=O)n2nc(N3CCCC(C(=O)NCc4ccccc4F)C3)sc2n1 | {
"plogp": {
"source": -3.34,
"target": 0.15,
"change": 3.49
},
"qed": {
"source": 0.61,
"target": 0.72,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.46,
"target": 0.96,
"change": 0.5
},
"mutagenicity"... | 2 | train | seen | Cc1cc(=O)n2nc(N3CCCC(C(=O)NCc4ccccc4F)C3)sc2n1 | bbbp+plogp+qed |
mumoinstruct:train:9ded69d82fa59644 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCCC[NH+]1Cc1ccc(CNC(=O)C[NH+]2CCSCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC1CCCC[NH+]1Cc1ccc(CNC(=O)C2CC=CC2)cc1 </SMILES> | {"source_smiles": "CC1CCCC[NH+]1Cc1ccc(CNC(=O)C[NH+]2CCSCC2)cc1", "properties": {"plogp": {"source": -4.08, "target": -1.22, "change": 2.86}, "qed": {"source": 0.66, "target": 0.8, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.38, "target": 0.66, "change": 0.28}, "mutag... | bbbp+plogp+qed | CC1CCCC[NH+]1Cc1ccc(CNC(=O)C[NH+]2CCSCC2)cc1 | CC1CCCC[NH+]1Cc1ccc(CNC(=O)C2CC=CC2)cc1 | {
"plogp": {
"source": -4.08,
"target": -1.22,
"change": 2.86
},
"qed": {
"source": 0.66,
"target": 0.8,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.38,
"target": 0.66,
"change": 0.28
},
"mutagenicity... | 1 | train | seen | CC1CCCC[NH+]1Cc1ccc(CNC(=O)C2CC=CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:0d92af74ed699552 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N </SMILES> | {"source_smiles": "CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC", "properties": {"plogp": {"source": -1.34, "target": -0.07, "change": 1.27}, "qed": {"source": 0.73, "target": 0.86, "change": 0.13}, "drd2": {"source": 0.1, "target": 0.02, "change": -0.08}, "bbbp": {"source": 0.22, "target": 0.74, "change": 0.52}, "m... | bbbp+plogp+qed | CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC | CCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N | {
"plogp": {
"source": -1.34,
"target": -0.07,
"change": 1.27
},
"qed": {
"source": 0.73,
"target": 0.86,
"change": 0.13
},
"drd2": {
"source": 0.1,
"target": 0.02,
"change": -0.08
},
"bbbp": {
"source": 0.22,
"target": 0.74,
"change": 0.52
},
"mutagenic... | 0 | train | seen | CCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N | bbbp+plogp+qed |
mumoinstruct:train:23d5f360856bd956 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)N1CCC(O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C </SMILES> | {"source_smiles": "COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)N1CCC(O)CC1", "properties": {"plogp": {"source": 0.37, "target": 1.44, "change": 1.07}, "qed": {"source": 0.29, "target": 0.41, "change": 0.12}, "drd2": {"source": 0.13, "target": 0.34, "change": 0.21}, "bbbp": {"source": 0.22, "target"... | bbbp+plogp+qed | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)N1CCC(O)CC1 | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | {
"plogp": {
"source": 0.37,
"target": 1.44,
"change": 1.07
},
"qed": {
"source": 0.29,
"target": 0.41,
"change": 0.12
},
"drd2": {
"source": 0.13,
"target": 0.34,
"change": 0.21
},
"bbbp": {
"source": 0.22,
"target": 0.78,
"change": 0.56
},
"mutagenicit... | 4 | train | seen | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | bbbp+plogp+qed |
mumoinstruct:train:897000a54c74ebbb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])COc1ccc(S(=O)(=O)NCC2CCCO2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> Cc1ccc(S(=O)(=O)NCC2CCCO2)cc1 </SMILES> | {"source_smiles": "O=C([O-])COc1ccc(S(=O)(=O)NCC2CCCO2)cc1", "properties": {"plogp": {"source": -1.85, "target": 0.4, "change": 2.25}, "qed": {"source": 0.71, "target": 0.89, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.94, "change": 0.38}, "mutagenicity":... | bbbp+plogp+qed | O=C([O-])COc1ccc(S(=O)(=O)NCC2CCCO2)cc1 | Cc1ccc(S(=O)(=O)NCC2CCCO2)cc1 | {
"plogp": {
"source": -1.85,
"target": 0.4,
"change": 2.25
},
"qed": {
"source": 0.71,
"target": 0.89,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.94,
"change": 0.38
},
"mutagenicity": {
... | 4 | train | seen | Cc1ccc(S(=O)(=O)NCC2CCCO2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:68743de0afc09d8e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc2[nH]c(=O)c(C[NH2+]CCC[NH+]3CCOCC3)cc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cc1ccc2cc(C[NH2+]CCCN3CCOCC3)c(=O)[nH]c2c1 </SMILES> | {"source_smiles": "Cc1ccc2[nH]c(=O)c(C[NH2+]CCC[NH+]3CCOCC3)cc2c1", "properties": {"plogp": {"source": -3.63, "target": -1.15, "change": 2.48}, "qed": {"source": 0.61, "target": 0.77, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.03, "change": 0.01}, "bbbp": {"source": 0.24, "target": 0.58, "change": 0.34}, "mu... | bbbp+plogp+qed | Cc1ccc2[nH]c(=O)c(C[NH2+]CCC[NH+]3CCOCC3)cc2c1 | Cc1ccc2cc(C[NH2+]CCCN3CCOCC3)c(=O)[nH]c2c1 | {
"plogp": {
"source": -3.63,
"target": -1.15,
"change": 2.48
},
"qed": {
"source": 0.61,
"target": 0.77,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0.03,
"change": 0.01
},
"bbbp": {
"source": 0.24,
"target": 0.58,
"change": 0.34
},
"mutagenic... | 1 | train | seen | Cc1ccc2cc(C[NH2+]CCCN3CCOCC3)c(=O)[nH]c2c1 | bbbp+plogp+qed |
mumoinstruct:train:9fff4395206e50b9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)c1cc(C(O)CN2CCN(c3ccccc3)CC2)ccc1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> OC(CN1CCN(c2ccccc2)CC1)c1ccccc1 </SMILES> | {"source_smiles": "NC(=O)c1cc(C(O)CN2CCN(c3ccccc3)CC2)ccc1O", "properties": {"plogp": {"source": 0.06, "target": 1.37, "change": 1.31}, "qed": {"source": 0.76, "target": 0.93, "change": 0.17}, "drd2": {"source": 0.02, "target": 0.37, "change": 0.35}, "bbbp": {"source": 0.7, "target": 0.97, "change": 0.27}, "mutagenicit... | bbbp+plogp+qed | NC(=O)c1cc(C(O)CN2CCN(c3ccccc3)CC2)ccc1O | OC(CN1CCN(c2ccccc2)CC1)c1ccccc1 | {
"plogp": {
"source": 0.06,
"target": 1.37,
"change": 1.31
},
"qed": {
"source": 0.76,
"target": 0.93,
"change": 0.17
},
"drd2": {
"source": 0.02,
"target": 0.37,
"change": 0.35
},
"bbbp": {
"source": 0.7,
"target": 0.97,
"change": 0.27
},
"mutagenicity... | 2 | train | seen | OC(CN1CCN(c2ccccc2)CC1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:1cad5ff6aa70bd20 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(NC(=O)NC(C)CC[NH+](C)C)c1ccncc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CCC(C)CC(C)NC(=O)NC(CC)c1ccncc1 </SMILES> | {"source_smiles": "CCC(NC(=O)NC(C)CC[NH+](C)C)c1ccncc1", "properties": {"plogp": {"source": -2.1, "target": 0.82, "change": 2.92}, "qed": {"source": 0.69, "target": 0.8, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.25, "target": 0.91, "change": 0.66}, "mutagenicity": {... | bbbp+plogp+qed | CCC(NC(=O)NC(C)CC[NH+](C)C)c1ccncc1 | CCC(C)CC(C)NC(=O)NC(CC)c1ccncc1 | {
"plogp": {
"source": -2.1,
"target": 0.82,
"change": 2.92
},
"qed": {
"source": 0.69,
"target": 0.8,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.25,
"target": 0.91,
"change": 0.66
},
"mutagenicity":... | 1 | train | seen | CCC(C)CC(C)NC(=O)NC(CC)c1ccncc1 | bbbp+plogp+qed |
mumoinstruct:train:794b9238c1bf7697 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1NC2=C(C(=O)N(CC[NH+]3CCCC3)C2)C(c2ccc(F)c(F)c2)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> Cc1ccc(CCN2CC3=C(C2=O)C(c2ccc(F)c(F)c2)NC(=O)N3)cc1 </SMILES> | {"source_smiles": "O=C1NC2=C(C(=O)N(CC[NH+]3CCCC3)C2)C(c2ccc(F)c(F)c2)N1", "properties": {"plogp": {"source": -2.89, "target": 0.69, "change": 3.58}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.04, "target": 0.03, "change": -0.01}, "bbbp": {"source": 0.36, "target": 0.88, "change": 0.5... | bbbp+plogp+qed | O=C1NC2=C(C(=O)N(CC[NH+]3CCCC3)C2)C(c2ccc(F)c(F)c2)N1 | Cc1ccc(CCN2CC3=C(C2=O)C(c2ccc(F)c(F)c2)NC(=O)N3)cc1 | {
"plogp": {
"source": -2.89,
"target": 0.69,
"change": 3.58
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0.04,
"target": 0.03,
"change": -0.01
},
"bbbp": {
"source": 0.36,
"target": 0.88,
"change": 0.52
},
"mutagenic... | 1 | train | seen | Cc1ccc(CCN2CC3=C(C2=O)C(c2ccc(F)c(F)c2)NC(=O)N3)cc1 | bbbp+plogp+qed |
mumoinstruct:train:e250398aae232997 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN4CCC3C4)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O", "properties": {"plogp": {"source": -4.51, "target": -1.3, "change": 3.21}, "qed": {"source": 0.75, "target": 0.91, "change": 0.16}, "drd2": {"source": 0.04, "target": 0.26, "change": 0.22}, "bbbp": {"source": 0.15, "target": 0.53, "change": 0.38}, "mut... | bbbp+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN4CCC3C4)c(F)cc2c1=O | {
"plogp": {
"source": -4.51,
"target": -1.3,
"change": 3.21
},
"qed": {
"source": 0.75,
"target": 0.91,
"change": 0.16
},
"drd2": {
"source": 0.04,
"target": 0.26,
"change": 0.22
},
"bbbp": {
"source": 0.15,
"target": 0.53,
"change": 0.38
},
"mutagenici... | 1 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN4CCC3C4)c(F)cc2c1=O | bbbp+plogp+qed |
mumoinstruct:train:563d1c399831bfad | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCN(Cc2ccc(CNC(=O)c3cn4cccnc4n3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(NCc1ccc(N2CCSCC2)cc1)c1cn2cccnc2n1 </SMILES> | {"source_smiles": "C[NH+]1CCN(Cc2ccc(CNC(=O)c3cn4cccnc4n3)cc2)CC1", "properties": {"plogp": {"source": -1.77, "target": 0.69, "change": 2.46}, "qed": {"source": 0.67, "target": 0.78, "change": 0.11}, "drd2": {"source": 0.03, "target": 0.0, "change": -0.03}, "bbbp": {"source": 0.52, "target": 0.93, "change": 0.41}, "mut... | bbbp+plogp+qed | C[NH+]1CCN(Cc2ccc(CNC(=O)c3cn4cccnc4n3)cc2)CC1 | O=C(NCc1ccc(N2CCSCC2)cc1)c1cn2cccnc2n1 | {
"plogp": {
"source": -1.77,
"target": 0.69,
"change": 2.46
},
"qed": {
"source": 0.67,
"target": 0.78,
"change": 0.11
},
"drd2": {
"source": 0.03,
"target": 0,
"change": -0.03
},
"bbbp": {
"source": 0.52,
"target": 0.93,
"change": 0.41
},
"mutagenicity... | 2 | train | seen | O=C(NCc1ccc(N2CCSCC2)cc1)c1cn2cccnc2n1 | bbbp+plogp+qed |
mumoinstruct:train:9b9892530d7d9a86 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C(C)(O)CNC(=O)NCC(C)(C)[NH+](C)C)c(C)o1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CCNC(=O)NCC(C)(O)c1cc(C)oc1C </SMILES> | {"source_smiles": "Cc1cc(C(C)(O)CNC(=O)NCC(C)(C)[NH+](C)C)c(C)o1", "properties": {"plogp": {"source": -2.72, "target": -0.74, "change": 1.98}, "qed": {"source": 0.61, "target": 0.74, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.23, "target": 0.89, "change": 0.66}, "mutage... | bbbp+plogp+qed | Cc1cc(C(C)(O)CNC(=O)NCC(C)(C)[NH+](C)C)c(C)o1 | CCNC(=O)NCC(C)(O)c1cc(C)oc1C | {
"plogp": {
"source": -2.72,
"target": -0.74,
"change": 1.98
},
"qed": {
"source": 0.61,
"target": 0.74,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.23,
"target": 0.89,
"change": 0.66
},
"mutagenicity": {
... | 5 | train | seen | CCNC(=O)NCC(C)(O)c1cc(C)oc1C | bbbp+plogp+qed |
mumoinstruct:train:6f3a3cb04845936f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)C(C)CNC(=O)Nc1cc(OC)ccc1F </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> COc1ccc(F)c(NC(=O)NCC(C)C)c1 </SMILES> | {"source_smiles": "CC[NH+](CC)C(C)CNC(=O)Nc1cc(OC)ccc1F", "properties": {"plogp": {"source": -1.26, "target": 1.84, "change": 3.1}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.98, "change": 0.38}, "mutagenicity": {"s... | bbbp+plogp+qed | CC[NH+](CC)C(C)CNC(=O)Nc1cc(OC)ccc1F | COc1ccc(F)c(NC(=O)NCC(C)C)c1 | {
"plogp": {
"source": -1.26,
"target": 1.84,
"change": 3.1
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.98,
"change": 0.38
},
"mutagenicity": {
... | 1 | train | seen | COc1ccc(F)c(NC(=O)NCC(C)C)c1 | bbbp+plogp+qed |
mumoinstruct:train:8512c85e4d1567df | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)=CC(O)C2O)C=CC3C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)=CC(O)C2O)C=CC3C1C5", "properties": {"plogp": {"source": -29.33, "target": -27.85, "change": 1.48}, "qed": {"source": 0.49, "target": 0.7, "change": 0.21}, "drd2": {"source": 0.04, "target": 0.62, "change": 0.58}, "bbbp": {"source": 0.64, "target": 0.96, "change"... | bbbp+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)=CC(O)C2O)C=CC3C1C5 | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -29.33,
"target": -27.85,
"change": 1.48
},
"qed": {
"source": 0.49,
"target": 0.7,
"change": 0.21
},
"drd2": {
"source": 0.04,
"target": 0.62,
"change": 0.58
},
"bbbp": {
"source": 0.64,
"target": 0.96,
"change": 0.32
},
"mutageni... | 2 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | bbbp+plogp+qed |
mumoinstruct:train:84195dc734abf611 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1[nH]c2c(CNC(=O)C[NH+]3CCCC(O)C3)cc(C)cc2c1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCc1[nH]c2c(CNC(=O)C[NH+]3CCCC3)cc(C)cc2c1C </SMILES> | {"source_smiles": "CCc1[nH]c2c(CNC(=O)C[NH+]3CCCC(O)C3)cc(C)cc2c1C", "properties": {"plogp": {"source": -2.5, "target": -1.27, "change": 1.23}, "qed": {"source": 0.65, "target": 0.77, "change": 0.12}, "drd2": {"source": 0.03, "target": 0.04, "change": 0.01}, "bbbp": {"source": 0.57, "target": 0.87, "change": 0.3}, "mut... | bbbp+plogp+qed | CCc1[nH]c2c(CNC(=O)C[NH+]3CCCC(O)C3)cc(C)cc2c1C | CCc1[nH]c2c(CNC(=O)C[NH+]3CCCC3)cc(C)cc2c1C | {
"plogp": {
"source": -2.5,
"target": -1.27,
"change": 1.23
},
"qed": {
"source": 0.65,
"target": 0.77,
"change": 0.12
},
"drd2": {
"source": 0.03,
"target": 0.04,
"change": 0.01
},
"bbbp": {
"source": 0.57,
"target": 0.87,
"change": 0.3
},
"mutagenicit... | 4 | train | seen | CCc1[nH]c2c(CNC(=O)C[NH+]3CCCC3)cc(C)cc2c1C | bbbp+plogp+qed |
mumoinstruct:train:5c294f2f89ce3dc5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(CC(=O)Nc2ccccc2N2CC(C)OC(C)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CCN(CC)C(=O)Nc1ccccc1N1CC(C)OC(C)C1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(CC(=O)Nc2ccccc2N2CC(C)OC(C)C2)CC1", "properties": {"plogp": {"source": -2.28, "target": 0.87, "change": 3.15}, "qed": {"source": 0.8, "target": 0.93, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.67, "target": 0.99, "change": 0.32}, "mutag... | bbbp+plogp+qed | CC[NH+]1CCN(CC(=O)Nc2ccccc2N2CC(C)OC(C)C2)CC1 | CCN(CC)C(=O)Nc1ccccc1N1CC(C)OC(C)C1 | {
"plogp": {
"source": -2.28,
"target": 0.87,
"change": 3.15
},
"qed": {
"source": 0.8,
"target": 0.93,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.67,
"target": 0.99,
"change": 0.32
},
"mutagenicity"... | 2 | train | seen | CCN(CC)C(=O)Nc1ccccc1N1CC(C)OC(C)C1 | bbbp+plogp+qed |
mumoinstruct:train:d968eee1276358e3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC(O)CN1CCC(c2cc3c(-c4cncc(NCc5ccccc5)n4)ccnc3[nH]2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> c1ccc(CNc2cncc(-c3ccnc4[nH]c(C5CCNCC5)cc34)n2)cc1 </SMILES> | {"source_smiles": "OCC(O)CN1CCC(c2cc3c(-c4cncc(NCc5ccccc5)n4)ccnc3[nH]2)CC1", "properties": {"plogp": {"source": 0.44, "target": 1.72, "change": 1.28}, "qed": {"source": 0.32, "target": 0.48, "change": 0.16}, "drd2": {"source": 0.27, "target": 0.06, "change": -0.21}, "bbbp": {"source": 0.53, "target": 0.78, "change": 0... | bbbp+plogp+qed | OCC(O)CN1CCC(c2cc3c(-c4cncc(NCc5ccccc5)n4)ccnc3[nH]2)CC1 | c1ccc(CNc2cncc(-c3ccnc4[nH]c(C5CCNCC5)cc34)n2)cc1 | {
"plogp": {
"source": 0.44,
"target": 1.72,
"change": 1.28
},
"qed": {
"source": 0.32,
"target": 0.48,
"change": 0.16
},
"drd2": {
"source": 0.27,
"target": 0.06,
"change": -0.21
},
"bbbp": {
"source": 0.53,
"target": 0.78,
"change": 0.25
},
"mutagenici... | 0 | train | seen | c1ccc(CNc2cncc(-c3ccnc4[nH]c(C5CCNCC5)cc34)n2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:9a50a738dfeb8abb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (p... | <SMILES> CC(C)Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -18.13, "change": 10.9}, "qed": {"source": 0.25, "target": 0.45, "change": 0.2}, "drd2": {"source": 0.03, "target": 0.62, "change": 0.59}, "bbbp": {"source": ... | bbbp+plogp+qed | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | CC(C)Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -29.03,
"target": -18.13,
"change": 10.9
},
"qed": {
"source": 0.25,
"target": 0.45,
"change": 0.2
},
"drd2": {
"source": 0.03,
"target": 0.62,
"change": 0.59
},
"bbbp": {
"source": 0.62,
"target": 0.94,
"change": 0.32
},
"mutageni... | 0 | train | seen | CC(C)Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+plogp+qed |
mumoinstruct:train:f9ccb54ab4da215c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1ccc(O)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1ccccc1 </SMILES> | {"source_smiles": "O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1ccc(O)nc1", "properties": {"plogp": {"source": 0.13, "target": 1.35, "change": 1.22}, "qed": {"source": 0.76, "target": 0.89, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.41, "target": 0.77, "change": 0.36}, "mutageni... | bbbp+plogp+qed | O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1ccc(O)nc1 | O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1ccccc1 | {
"plogp": {
"source": 0.13,
"target": 1.35,
"change": 1.22
},
"qed": {
"source": 0.76,
"target": 0.89,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.41,
"target": 0.77,
"change": 0.36
},
"mutagenicity": {
... | 4 | train | seen | O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:ec4bfc6ae963823e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc(C2CC[NH+](Cc3cc[nH]c3)CC2)n[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> Cc1nc(C2CC[NH+](Cc3ccc(C)c(F)c3)CC2)n[nH]1 </SMILES> | {"source_smiles": "Cc1nc(C2CC[NH+](Cc3cc[nH]c3)CC2)n[nH]1", "properties": {"plogp": {"source": -2.84, "target": -1.36, "change": 1.48}, "qed": {"source": 0.73, "target": 0.9, "change": 0.17}, "drd2": {"source": 0.06, "target": 0.02, "change": -0.04}, "bbbp": {"source": 0.35, "target": 0.84, "change": 0.49}, "mutagenici... | bbbp+plogp+qed | Cc1nc(C2CC[NH+](Cc3cc[nH]c3)CC2)n[nH]1 | Cc1nc(C2CC[NH+](Cc3ccc(C)c(F)c3)CC2)n[nH]1 | {
"plogp": {
"source": -2.84,
"target": -1.36,
"change": 1.48
},
"qed": {
"source": 0.73,
"target": 0.9,
"change": 0.17
},
"drd2": {
"source": 0.06,
"target": 0.02,
"change": -0.04
},
"bbbp": {
"source": 0.35,
"target": 0.84,
"change": 0.49
},
"mutagenic... | 2 | train | seen | Cc1nc(C2CC[NH+](Cc3ccc(C)c(F)c3)CC2)n[nH]1 | bbbp+plogp+qed |
mumoinstruct:train:30096552f17642b5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(NCc2cc(=O)n3cccc(C)c3n2)cc1-n1cnnn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> Cc1ccc(NCc2cc(=O)n3cccc(C)c3n2)cc1Br </SMILES> | {"source_smiles": "Cc1ccc(NCc2cc(=O)n3cccc(C)c3n2)cc1-n1cnnn1", "properties": {"plogp": {"source": 0.39, "target": 1.94, "change": 1.55}, "qed": {"source": 0.61, "target": 0.78, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.75, "target": 0.96, "change": 0.21}, "mutagenicit... | bbbp+plogp+qed | Cc1ccc(NCc2cc(=O)n3cccc(C)c3n2)cc1-n1cnnn1 | Cc1ccc(NCc2cc(=O)n3cccc(C)c3n2)cc1Br | {
"plogp": {
"source": 0.39,
"target": 1.94,
"change": 1.55
},
"qed": {
"source": 0.61,
"target": 0.78,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.75,
"target": 0.96,
"change": 0.21
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(NCc2cc(=O)n3cccc(C)c3n2)cc1Br | bbbp+plogp+qed |
mumoinstruct:train:fe0a8754cedce98f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(c3ccccn3)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> O=C(CN1CCN(c2ccccn2)CC1)Nc1cccc(Cl)c1Cl </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(c3ccccn3)CC2)c1", "properties": {"plogp": {"source": 0.8, "target": 2.01, "change": 1.21}, "qed": {"source": 0.74, "target": 0.9, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.05, "change": 0.04}, "bbbp": {"source": 0.74, "target": 0.98, "change": 0.24}, ... | bbbp+plogp+qed | CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(c3ccccn3)CC2)c1 | O=C(CN1CCN(c2ccccn2)CC1)Nc1cccc(Cl)c1Cl | {
"plogp": {
"source": 0.8,
"target": 2.01,
"change": 1.21
},
"qed": {
"source": 0.74,
"target": 0.9,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.05,
"change": 0.04
},
"bbbp": {
"source": 0.74,
"target": 0.98,
"change": 0.24
},
"mutagenicity"... | 5 | train | seen | O=C(CN1CCN(c2ccccn2)CC1)Nc1cccc(Cl)c1Cl | bbbp+plogp+qed |
mumoinstruct:train:0ca988f2356ba729 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(N4CCOC(C)C4)c3F)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3nc(C)ccc3F)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(N4CCOC(C)C4)c3F)C2)cc1", "properties": {"plogp": {"source": -0.31, "target": 0.87, "change": 1.18}, "qed": {"source": 0.74, "target": 0.89, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.59, "target": 0.91, "change": 0.32... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(N4CCOC(C)C4)c3F)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3nc(C)ccc3F)C2)cc1 | {
"plogp": {
"source": -0.31,
"target": 0.87,
"change": 1.18
},
"qed": {
"source": 0.74,
"target": 0.89,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.59,
"target": 0.91,
"change": 0.32
},
"mutagenicity... | 0 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3nc(C)ccc3F)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:959d7d089adb27c8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)c1ccc(C(F)(F)F)nc1NC1CC[NH2+]C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> NC(=O)c1ccc(C(F)(F)F)nc1NC1CC=CCC1 </SMILES> | {"source_smiles": "NC(=O)c1ccc(C(F)(F)F)nc1NC1CC[NH2+]C1", "properties": {"plogp": {"source": -2.79, "target": 0.26, "change": 3.05}, "qed": {"source": 0.72, "target": 0.84, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.64, "target": 0.98, "change": 0.34}, "mutagenicity"... | bbbp+plogp+qed | NC(=O)c1ccc(C(F)(F)F)nc1NC1CC[NH2+]C1 | NC(=O)c1ccc(C(F)(F)F)nc1NC1CC=CCC1 | {
"plogp": {
"source": -2.79,
"target": 0.26,
"change": 3.05
},
"qed": {
"source": 0.72,
"target": 0.84,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.64,
"target": 0.98,
"change": 0.34
},
"mutagenicity"... | 5 | train | seen | NC(=O)c1ccc(C(F)(F)F)nc1NC1CC=CCC1 | bbbp+plogp+qed |
mumoinstruct:train:ab5df7edfcd9caa5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1Oc2ccccc2OC1C(=O)NCCOc1ccc2nnc(-c3ccccc3)n2n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=C(NCCOc1ccc2nnc(-c3ccccc3)n2n1)C1CCCC1 </SMILES> | {"source_smiles": "CC1Oc2ccccc2OC1C(=O)NCCOc1ccc2nnc(-c3ccccc3)n2n1", "properties": {"plogp": {"source": -0.05, "target": 1.16, "change": 1.21}, "qed": {"source": 0.47, "target": 0.69, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.93, "change": 0.33}, "mutag... | bbbp+plogp+qed | CC1Oc2ccccc2OC1C(=O)NCCOc1ccc2nnc(-c3ccccc3)n2n1 | O=C(NCCOc1ccc2nnc(-c3ccccc3)n2n1)C1CCCC1 | {
"plogp": {
"source": -0.05,
"target": 1.16,
"change": 1.21
},
"qed": {
"source": 0.47,
"target": 0.69,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.93,
"change": 0.33
},
"mutagenicity": {
... | 2 | train | seen | O=C(NCCOc1ccc2nnc(-c3ccccc3)n2n1)C1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:e48712353346f629 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1OC(=O)N2c3ccc(S(N)(=O)=O)cc3CC12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CC(=O)NCC1OC(=O)N2c3ccc(-c4cccnc4)cc3CC12 </SMILES> | {"source_smiles": "CC(=O)NCC1OC(=O)N2c3ccc(S(N)(=O)=O)cc3CC12", "properties": {"plogp": {"source": -2.06, "target": -0.26, "change": 1.8}, "qed": {"source": 0.79, "target": 0.94, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.88, "change": 0.24}, "mutagenici... | bbbp+plogp+qed | CC(=O)NCC1OC(=O)N2c3ccc(S(N)(=O)=O)cc3CC12 | CC(=O)NCC1OC(=O)N2c3ccc(-c4cccnc4)cc3CC12 | {
"plogp": {
"source": -2.06,
"target": -0.26,
"change": 1.8
},
"qed": {
"source": 0.79,
"target": 0.94,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.88,
"change": 0.24
},
"mutagenicity": {
... | 5 | train | seen | CC(=O)NCC1OC(=O)N2c3ccc(-c4cccnc4)cc3CC12 | bbbp+plogp+qed |
mumoinstruct:train:2503b77fa79757b2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC1(C2CCOC3(CCOC3)C2)CC[NH2+]CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> CC(C)C1CCC(O)(C2CCOC3(CCOC3)C2)CC1 </SMILES> | {"source_smiles": "OC1(C2CCOC3(CCOC3)C2)CC[NH2+]CC1", "properties": {"plogp": {"source": -4.76, "target": -0.98, "change": 3.78}, "qed": {"source": 0.66, "target": 0.85, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.68, "target": 0.98, "change": 0.3}, "mutagenicity": {"... | bbbp+plogp+qed | OC1(C2CCOC3(CCOC3)C2)CC[NH2+]CC1 | CC(C)C1CCC(O)(C2CCOC3(CCOC3)C2)CC1 | {
"plogp": {
"source": -4.76,
"target": -0.98,
"change": 3.78
},
"qed": {
"source": 0.66,
"target": 0.85,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.68,
"target": 0.98,
"change": 0.3
},
"mutagenicity... | 2 | train | seen | CC(C)C1CCC(O)(C2CCOC3(CCOC3)C2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:9941f9d294962351 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CC(=O)N(Cc2ccc(C(=O)NN)cn2)CC1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CC1CCN(C(=O)c2ccc(CN3CC(=O)N(C)CC3=O)nc2)CC1 </SMILES> | {"source_smiles": "CN1CC(=O)N(Cc2ccc(C(=O)NN)cn2)CC1=O", "properties": {"plogp": {"source": -2.01, "target": -0.32, "change": 1.69}, "qed": {"source": 0.4, "target": 0.81, "change": 0.41}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.91, "change": 0.3}, "mutagenicity": {"s... | bbbp+plogp+qed | CN1CC(=O)N(Cc2ccc(C(=O)NN)cn2)CC1=O | CC1CCN(C(=O)c2ccc(CN3CC(=O)N(C)CC3=O)nc2)CC1 | {
"plogp": {
"source": -2.01,
"target": -0.32,
"change": 1.69
},
"qed": {
"source": 0.4,
"target": 0.81,
"change": 0.41
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.91,
"change": 0.3
},
"mutagenicity": {
... | 4 | train | seen | CC1CCN(C(=O)c2ccc(CN3CC(=O)N(C)CC3=O)nc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:ae7049841ac31485 | 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)cn3-c2ccccc2F)CC1NC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2F)CC1 </SMILES> | {"source_smiles": "CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2F)CC1NC", "properties": {"plogp": {"source": -0.72, "target": 1.17, "change": 1.89}, "qed": {"source": 0.58, "target": 0.73, "change": 0.15}, "drd2": {"source": 0.08, "target": 0.37, "change": 0.29}, "bbbp": {"source": 0.16, "target": 0.38, "change": 0.22}... | bbbp+plogp+qed | CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2F)CC1NC | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2F)CC1 | {
"plogp": {
"source": -0.72,
"target": 1.17,
"change": 1.89
},
"qed": {
"source": 0.58,
"target": 0.73,
"change": 0.15
},
"drd2": {
"source": 0.08,
"target": 0.37,
"change": 0.29
},
"bbbp": {
"source": 0.16,
"target": 0.38,
"change": 0.22
},
"mutagenici... | 2 | train | seen | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2F)CC1 | bbbp+plogp+qed |
mumoinstruct:train:7f551cec078d1ed7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(Cc2cnc(N)nc2N)cc(OC)c1CO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CCCc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC </SMILES> | {"source_smiles": "COc1cc(Cc2cnc(N)nc2N)cc(OC)c1CO", "properties": {"plogp": {"source": -0.32, "target": 0.8, "change": 1.12}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.03, "change": 0.02}, "bbbp": {"source": 0.67, "target": 0.94, "change": 0.27}, "mutagenicity": {"so... | bbbp+plogp+qed | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1CO | CCCc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | {
"plogp": {
"source": -0.32,
"target": 0.8,
"change": 1.12
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.03,
"change": 0.02
},
"bbbp": {
"source": 0.67,
"target": 0.94,
"change": 0.27
},
"mutagenicit... | 2 | train | seen | CCCc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | bbbp+plogp+qed |
mumoinstruct:train:638d8b3ef758f7a8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc2c(c1)C(NC1CC[NH+](C3CCCCC3O)CC1)CCCO2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cc1ccc2c(c1)C(NC1CCN(C)CC1)CCCO2 </SMILES> | {"source_smiles": "Cc1ccc2c(c1)C(NC1CC[NH+](C3CCCCC3O)CC1)CCCO2", "properties": {"plogp": {"source": -5.24, "target": -2.61, "change": 2.63}, "qed": {"source": 0.77, "target": 0.9, "change": 0.13}, "drd2": {"source": 0.03, "target": 0.47, "change": 0.44}, "bbbp": {"source": 0.49, "target": 0.99, "change": 0.5}, "mutage... | bbbp+plogp+qed | Cc1ccc2c(c1)C(NC1CC[NH+](C3CCCCC3O)CC1)CCCO2 | Cc1ccc2c(c1)C(NC1CCN(C)CC1)CCCO2 | {
"plogp": {
"source": -5.24,
"target": -2.61,
"change": 2.63
},
"qed": {
"source": 0.77,
"target": 0.9,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 0.47,
"change": 0.44
},
"bbbp": {
"source": 0.49,
"target": 0.99,
"change": 0.5
},
"mutagenicit... | 4 | train | seen | Cc1ccc2c(c1)C(NC1CCN(C)CC1)CCCO2 | bbbp+plogp+qed |
mumoinstruct:train:1b8bf88a8593b6af | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (pena... | <SMILES> OC12Cc3c([nH]c4ccccc34)C3Oc4c(-c5ccccc5)ccc5c4C31CCN(CC1CC1)C2C5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -17.52, "change": 11.29}, "qed": {"source": 0.26, "target": 0.41, "change": 0.15}, "drd2": {"source": 0.04, "target": 0.91, "change": 0.87}, "bbbp": {"source": 0... | bbbp+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | OC12Cc3c([nH]c4ccccc34)C3Oc4c(-c5ccccc5)ccc5c4C31CCN(CC1CC1)C2C5 | {
"plogp": {
"source": -28.81,
"target": -17.52,
"change": 11.29
},
"qed": {
"source": 0.26,
"target": 0.41,
"change": 0.15
},
"drd2": {
"source": 0.04,
"target": 0.91,
"change": 0.87
},
"bbbp": {
"source": 0.57,
"target": 0.96,
"change": 0.39
},
"mutage... | 2 | train | seen | OC12Cc3c([nH]c4ccccc34)C3Oc4c(-c5ccccc5)ccc5c4C31CCN(CC1CC1)C2C5 | bbbp+plogp+qed |
mumoinstruct:train:f80052a1814216e2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](C)CCNC(=O)C(=O)Nc1cccc(F)c1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> Cc1c(F)cccc1NC(=O)C(=O)NCc1ccccc1F </SMILES> | {"source_smiles": "CC[NH+](C)CCNC(=O)C(=O)Nc1cccc(F)c1C", "properties": {"plogp": {"source": -2.38, "target": 1.62, "change": 4.0}, "qed": {"source": 0.65, "target": 0.86, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.97, "change": 0.36}, "mutagenicity": {"... | bbbp+plogp+qed | CC[NH+](C)CCNC(=O)C(=O)Nc1cccc(F)c1C | Cc1c(F)cccc1NC(=O)C(=O)NCc1ccccc1F | {
"plogp": {
"source": -2.38,
"target": 1.62,
"change": 4
},
"qed": {
"source": 0.65,
"target": 0.86,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.97,
"change": 0.36
},
"mutagenicity": {
"... | 0 | train | seen | Cc1c(F)cccc1NC(=O)C(=O)NCc1ccccc1F | bbbp+plogp+qed |
mumoinstruct:train:704e394003a76c14 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ccc(N2CC(C(=O)NCCC[NH+](C)C)CC2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCc1ccc(N2CC(C(=O)NC(CC)CC)CC2=O)cc1 </SMILES> | {"source_smiles": "CCc1ccc(N2CC(C(=O)NCCC[NH+](C)C)CC2=O)cc1", "properties": {"plogp": {"source": -1.69, "target": 1.16, "change": 2.85}, "qed": {"source": 0.71, "target": 0.88, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.97, "change": 0.42}, "mutagenicit... | bbbp+plogp+qed | CCc1ccc(N2CC(C(=O)NCCC[NH+](C)C)CC2=O)cc1 | CCc1ccc(N2CC(C(=O)NC(CC)CC)CC2=O)cc1 | {
"plogp": {
"source": -1.69,
"target": 1.16,
"change": 2.85
},
"qed": {
"source": 0.71,
"target": 0.88,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.97,
"change": 0.42
},
"mutagenicity": {
... | 5 | train | seen | CCc1ccc(N2CC(C(=O)NC(CC)CC)CC2=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:e6f8edcf58565e5c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]CC1CCC(C(=O)NCC[NH+]2CCCCCC2)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> [NH3+]CC1CCC(C(=O)NCCC2CCCC2)O1 </SMILES> | {"source_smiles": "[NH3+]CC1CCC(C(=O)NCC[NH+]2CCCCCC2)O1", "properties": {"plogp": {"source": -8.76, "target": -2.04, "change": 6.72}, "qed": {"source": 0.56, "target": 0.73, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.13, "target": 0.83, "change": 0.7}, "mutagenicity": ... | bbbp+plogp+qed | [NH3+]CC1CCC(C(=O)NCC[NH+]2CCCCCC2)O1 | [NH3+]CC1CCC(C(=O)NCCC2CCCC2)O1 | {
"plogp": {
"source": -8.76,
"target": -2.04,
"change": 6.72
},
"qed": {
"source": 0.56,
"target": 0.73,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.13,
"target": 0.83,
"change": 0.7
},
"mutagenicity": {
... | 4 | train | seen | [NH3+]CC1CCC(C(=O)NCCC2CCCC2)O1 | bbbp+plogp+qed |
mumoinstruct:train:0dc3891cb1c4a956 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c(c1)OC(C1=NCCN1)CO2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> c1ccc(-c2ccc3c(c2)OC(C2=NCCN2)CO3)cc1 </SMILES> | {"source_smiles": "Oc1ccc2c(c1)OC(C1=NCCN1)CO2", "properties": {"plogp": {"source": -1.47, "target": 0.39, "change": 1.86}, "qed": {"source": 0.72, "target": 0.92, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.96, "change": 0.24}, "mutagenicity": {"source": ... | bbbp+plogp+qed | Oc1ccc2c(c1)OC(C1=NCCN1)CO2 | c1ccc(-c2ccc3c(c2)OC(C2=NCCN2)CO3)cc1 | {
"plogp": {
"source": -1.47,
"target": 0.39,
"change": 1.86
},
"qed": {
"source": 0.72,
"target": 0.92,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.96,
"change": 0.24
},
"mutagenicity": {
... | 2 | train | seen | c1ccc(-c2ccc3c(c2)OC(C2=NCCN2)CO3)cc1 | bbbp+plogp+qed |
mumoinstruct:train:196ab585d8cf142e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.0, "target": 1.52, "change": 1.52}, "qed": {"source": 0.41, "target": 0.54, "change": 0.13}, "drd2": {"source": 0.1, "target": 0.46, "change": 0.36}, "bbbp": {"source": 0.51, "target": 0.79, ... | bbbp+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0,
"target": 1.52,
"change": 1.52
},
"qed": {
"source": 0.41,
"target": 0.54,
"change": 0.13
},
"drd2": {
"source": 0.1,
"target": 0.46,
"change": 0.36
},
"bbbp": {
"source": 0.51,
"target": 0.79,
"change": 0.28
},
"mutagenicity": ... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:bb77a4afd4a006ba | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C(O)CO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES> | {"source_smiles": "O=C(C(O)CO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -1.68, "target": 0.04, "change": 1.72}, "qed": {"source": 0.63, "target": 0.78, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.55, "change": 0.53}, "bbbp": {"source": 0.58, "target": 0.97, "change": 0... | bbbp+plogp+qed | O=C(C(O)CO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | {
"plogp": {
"source": -1.68,
"target": 0.04,
"change": 1.72
},
"qed": {
"source": 0.63,
"target": 0.78,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0.55,
"change": 0.53
},
"bbbp": {
"source": 0.58,
"target": 0.97,
"change": 0.39
},
"mutagenici... | 2 | train | seen | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | bbbp+plogp+qed |
mumoinstruct:train:c7af5d57af199406 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]CCOCC(=O)N1CCN(c2cccc[nH+]2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> COc1ccc(OCC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 </SMILES> | {"source_smiles": "[NH3+]CCOCC(=O)N1CCN(c2cccc[nH+]2)CC1", "properties": {"plogp": {"source": -3.7, "target": -0.38, "change": 3.32}, "qed": {"source": 0.65, "target": 0.83, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.79, "change": 0.29}, "mutagenicity": {... | bbbp+plogp+qed | [NH3+]CCOCC(=O)N1CCN(c2cccc[nH+]2)CC1 | COc1ccc(OCC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 | {
"plogp": {
"source": -3.7,
"target": -0.38,
"change": 3.32
},
"qed": {
"source": 0.65,
"target": 0.83,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.79,
"change": 0.29
},
"mutagenicity": {
... | 1 | train | seen | COc1ccc(OCC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:cf28daa4481ae9f6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)CNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "CC(O)CNC(=O)NS(=O)(=O)c1ccc(Cl)cc1", "properties": {"plogp": {"source": -0.29, "target": 1.17, "change": 1.46}, "qed": {"source": 0.76, "target": 0.88, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.29, "target": 0.58, "change": 0.29}, "mutagenicity": {"s... | bbbp+plogp+qed | CC(O)CNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 | CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 | {
"plogp": {
"source": -0.29,
"target": 1.17,
"change": 1.46
},
"qed": {
"source": 0.76,
"target": 0.88,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.29,
"target": 0.58,
"change": 0.29
},
"mutagenicity": {
... | 4 | train | seen | CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:08c3f33a78d1f26d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]CC(O)C1CCOC2(CCOC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> OC(Cc1ccc(F)cc1)C1CCOC2(CCOC2)C1 </SMILES> | {"source_smiles": "[NH3+]CC(O)C1CCOC2(CCOC2)C1", "properties": {"plogp": {"source": -4.81, "target": -1.08, "change": 3.73}, "qed": {"source": 0.61, "target": 0.92, "change": 0.31}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.67, "target": 0.99, "change": 0.32}, "mutagenicity": {"sourc... | bbbp+plogp+qed | [NH3+]CC(O)C1CCOC2(CCOC2)C1 | OC(Cc1ccc(F)cc1)C1CCOC2(CCOC2)C1 | {
"plogp": {
"source": -4.81,
"target": -1.08,
"change": 3.73
},
"qed": {
"source": 0.61,
"target": 0.92,
"change": 0.31
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.67,
"target": 0.99,
"change": 0.32
},
"mutagenicity... | 5 | train | seen | OC(Cc1ccc(F)cc1)C1CCOC2(CCOC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:97d0a79a3c4731f1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CC1(NC2CC2)CCC(N2CC[NH+]3CCCC3C2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> Cc1ccc(NC2(C#N)CCC(N3CC[NH+]4CCCC4C3)C2)cc1 </SMILES> | {"source_smiles": "N#CC1(NC2CC2)CCC(N2CC[NH+]3CCCC3C2)C1", "properties": {"plogp": {"source": -4.48, "target": -2.64, "change": 1.84}, "qed": {"source": 0.76, "target": 0.89, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.18, "change": 0.17}, "bbbp": {"source": 0.52, "target": 0.85, "change": 0.33}, "mutagenicit... | bbbp+plogp+qed | N#CC1(NC2CC2)CCC(N2CC[NH+]3CCCC3C2)C1 | Cc1ccc(NC2(C#N)CCC(N3CC[NH+]4CCCC4C3)C2)cc1 | {
"plogp": {
"source": -4.48,
"target": -2.64,
"change": 1.84
},
"qed": {
"source": 0.76,
"target": 0.89,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.18,
"change": 0.17
},
"bbbp": {
"source": 0.52,
"target": 0.85,
"change": 0.33
},
"mutagenic... | 2 | train | seen | Cc1ccc(NC2(C#N)CCC(N3CC[NH+]4CCCC4C3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:cffd914c8b3a4f5f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CSc1nc(-c2ccccc2)cs1)Nc1ccc2[nH]c(=O)[nH]c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> O=C(CSc1nc(-c2ccccc2)cs1)Nc1ccccc1 </SMILES> | {"source_smiles": "O=C(CSc1nc(-c2ccccc2)cs1)Nc1ccc2[nH]c(=O)[nH]c2c1", "properties": {"plogp": {"source": 2.04, "target": 3.19, "change": 1.15}, "qed": {"source": 0.46, "target": 0.7, "change": 0.24}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.94, "change": 0.26}, "mutag... | bbbp+plogp+qed | O=C(CSc1nc(-c2ccccc2)cs1)Nc1ccc2[nH]c(=O)[nH]c2c1 | O=C(CSc1nc(-c2ccccc2)cs1)Nc1ccccc1 | {
"plogp": {
"source": 2.04,
"target": 3.19,
"change": 1.15
},
"qed": {
"source": 0.46,
"target": 0.7,
"change": 0.24
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.94,
"change": 0.26
},
"mutagenicity": {
... | 1 | train | seen | O=C(CSc1nc(-c2ccccc2)cs1)Nc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:7acddd546088cb1a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)[NH2+]C1(C(=O)[O-])CCCC([NH+](C)C2CCCCC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(C)[NH2+]C1(C(=O)[O-])CCCC(SC2CCCCC2)C1 </SMILES> | {"source_smiles": "CC(C)[NH2+]C1(C(=O)[O-])CCCC([NH+](C)C2CCCCC2)C1", "properties": {"plogp": {"source": -5.26, "target": -2.51, "change": 2.75}, "qed": {"source": 0.7, "target": 0.84, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.24, "target": 0.62, "change": 0.38}, "muta... | bbbp+plogp+qed | CC(C)[NH2+]C1(C(=O)[O-])CCCC([NH+](C)C2CCCCC2)C1 | CC(C)[NH2+]C1(C(=O)[O-])CCCC(SC2CCCCC2)C1 | {
"plogp": {
"source": -5.26,
"target": -2.51,
"change": 2.75
},
"qed": {
"source": 0.7,
"target": 0.84,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.24,
"target": 0.62,
"change": 0.38
},
"mutagenicity": {
... | 1 | train | seen | CC(C)[NH2+]C1(C(=O)[O-])CCCC(SC2CCCCC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:4a46d6c628cf6b5d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1[nH]c2ccc(OCC(O)CN3CCN(c4ccc(Cl)cc4)CC3)cc2[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> COc1cccc(OCC(O)CN2CCN(c3ccc(Cl)cc3)CC2)c1 </SMILES> | {"source_smiles": "O=c1[nH]c2ccc(OCC(O)CN3CCN(c4ccc(Cl)cc4)CC3)cc2[nH]1", "properties": {"plogp": {"source": 0.34, "target": 1.34, "change": 1.0}, "qed": {"source": 0.59, "target": 0.8, "change": 0.21}, "drd2": {"source": 0.15, "target": 0.39, "change": 0.24}, "bbbp": {"source": 0.37, "target": 0.89, "change": 0.52}, "... | bbbp+plogp+qed | O=c1[nH]c2ccc(OCC(O)CN3CCN(c4ccc(Cl)cc4)CC3)cc2[nH]1 | COc1cccc(OCC(O)CN2CCN(c3ccc(Cl)cc3)CC2)c1 | {
"plogp": {
"source": 0.34,
"target": 1.34,
"change": 1
},
"qed": {
"source": 0.59,
"target": 0.8,
"change": 0.21
},
"drd2": {
"source": 0.15,
"target": 0.39,
"change": 0.24
},
"bbbp": {
"source": 0.37,
"target": 0.89,
"change": 0.52
},
"mutagenicity": ... | 0 | train | seen | COc1cccc(OCC(O)CN2CCN(c3ccc(Cl)cc3)CC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:f2dff604215faebb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]=C(NCC1CCC[NH+](C)C1)N1CCN(Cc2cccc(Cl)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> C[NH+]=C(NCC1CCCC(C)C1)N1CCN(Cc2cccc(Cl)c2)CC1 </SMILES> | {"source_smiles": "C[NH+]=C(NCC1CCC[NH+](C)C1)N1CCN(Cc2cccc(Cl)c2)CC1", "properties": {"plogp": {"source": -3.91, "target": -0.82, "change": 3.09}, "qed": {"source": 0.47, "target": 0.62, "change": 0.15}, "drd2": {"source": 0.06, "target": 0.09, "change": 0.03}, "bbbp": {"source": 0.22, "target": 0.76, "change": 0.54},... | bbbp+plogp+qed | C[NH+]=C(NCC1CCC[NH+](C)C1)N1CCN(Cc2cccc(Cl)c2)CC1 | C[NH+]=C(NCC1CCCC(C)C1)N1CCN(Cc2cccc(Cl)c2)CC1 | {
"plogp": {
"source": -3.91,
"target": -0.82,
"change": 3.09
},
"qed": {
"source": 0.47,
"target": 0.62,
"change": 0.15
},
"drd2": {
"source": 0.06,
"target": 0.09,
"change": 0.03
},
"bbbp": {
"source": 0.22,
"target": 0.76,
"change": 0.54
},
"mutagenic... | 5 | train | seen | C[NH+]=C(NCC1CCCC(C)C1)N1CCN(Cc2cccc(Cl)c2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:98894acefd6fb424 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC(C)CCN1CCC(C)(c2cccc(O)c2)C(C)C1 </SMILES> | {"source_smiles": "CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1", "properties": {"plogp": {"source": -0.51, "target": 1.26, "change": 1.77}, "qed": {"source": 0.73, "target": 0.9, "change": 0.17}, "drd2": {"source": 0.07, "target": 0.15, "change": 0.08}, "bbbp": {"source": 0.71, "target": 0.98, "change": 0.27}, "mutagenici... | bbbp+plogp+qed | CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1 | CC(C)CCN1CCC(C)(c2cccc(O)c2)C(C)C1 | {
"plogp": {
"source": -0.51,
"target": 1.26,
"change": 1.77
},
"qed": {
"source": 0.73,
"target": 0.9,
"change": 0.17
},
"drd2": {
"source": 0.07,
"target": 0.15,
"change": 0.08
},
"bbbp": {
"source": 0.71,
"target": 0.98,
"change": 0.27
},
"mutagenicit... | 4 | train | seen | CC(C)CCN1CCC(C)(c2cccc(O)c2)C(C)C1 | bbbp+plogp+qed |
mumoinstruct:train:182f86bba5cd9777 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCc2cc(C(=O)O)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> Cc1ccccc1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCc2cc(C(=O)O)ccc21", "properties": {"plogp": {"source": 0.18, "target": 1.61, "change": 1.43}, "qed": {"source": 0.83, "target": 0.94, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.97, "change": 0.27}, "mutagenicity": {"source... | bbbp+plogp+qed | CS(=O)(=O)N1CCc2cc(C(=O)O)ccc21 | Cc1ccccc1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O | {
"plogp": {
"source": 0.18,
"target": 1.61,
"change": 1.43
},
"qed": {
"source": 0.83,
"target": 0.94,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.97,
"change": 0.27
},
"mutagenicity": {
... | 2 | train | seen | Cc1ccccc1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O | bbbp+plogp+qed |
mumoinstruct:train:38cc74ad9be066b7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(OC)c1OCC(O)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> Fc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 </SMILES> | {"source_smiles": "COc1cccc(OC)c1OCC(O)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1", "properties": {"plogp": {"source": 1.8, "target": 3.31, "change": 1.51}, "qed": {"source": 0.29, "target": 0.41, "change": 0.12}, "drd2": {"source": 0.16, "target": 0.9, "change": 0.74}, "bbbp": {"source": 0.61, "target": 0.94, "change": 0.3... | bbbp+plogp+qed | COc1cccc(OC)c1OCC(O)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | Fc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | {
"plogp": {
"source": 1.8,
"target": 3.31,
"change": 1.51
},
"qed": {
"source": 0.29,
"target": 0.41,
"change": 0.12
},
"drd2": {
"source": 0.16,
"target": 0.9,
"change": 0.74
},
"bbbp": {
"source": 0.61,
"target": 0.94,
"change": 0.33
},
"mutagenicity"... | 4 | train | seen | Fc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:8a2e87ef011169c2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CCC([NH+]3CCCC3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CCCCC2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CCC([NH+]3CCCC3)CC2)cc1", "properties": {"plogp": {"source": -1.49, "target": 1.11, "change": 2.6}, "qed": {"source": 0.7, "target": 0.86, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.17, "target": 0.85, "change": 0.68},... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CCC([NH+]3CCCC3)CC2)cc1 | Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CCCCC2)cc1 | {
"plogp": {
"source": -1.49,
"target": 1.11,
"change": 2.6
},
"qed": {
"source": 0.7,
"target": 0.86,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.17,
"target": 0.85,
"change": 0.68
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CCCCC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:5ab324c74e8f5df5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C(=O)[O-])COCC1NC(=O)C1C=CC([NH3+])C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CC1(C(=O)[O-])COCC1NC(=O)C1C=CC(NC(=O)c2ccc(F)cc2)C1 </SMILES> | {"source_smiles": "CC1(C(=O)[O-])COCC1NC(=O)C1C=CC([NH3+])C1", "properties": {"plogp": {"source": -6.14, "target": -3.17, "change": 2.97}, "qed": {"source": 0.54, "target": 0.69, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.3, "target": 0.69, "change": 0.39}, "mutagenicit... | bbbp+plogp+qed | CC1(C(=O)[O-])COCC1NC(=O)C1C=CC([NH3+])C1 | CC1(C(=O)[O-])COCC1NC(=O)C1C=CC(NC(=O)c2ccc(F)cc2)C1 | {
"plogp": {
"source": -6.14,
"target": -3.17,
"change": 2.97
},
"qed": {
"source": 0.54,
"target": 0.69,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.3,
"target": 0.69,
"change": 0.39
},
"mutagenicity": {
... | 0 | train | seen | CC1(C(=O)[O-])COCC1NC(=O)C1C=CC(NC(=O)c2ccc(F)cc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:86243ec870e3a020 | 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+]CC1CCCCC1 </SMILES> | {"source_smiles": "CC(CC1CCCCC[NH2+]1)[NH2+]CC1CC[NH+](C(C)C)C1", "properties": {"plogp": {"source": -9.86, "target": -6.44, "change": 3.42}, "qed": {"source": 0.57, "target": 0.74, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.2, "target": 0.68, "change": 0.48}, "mutage... | bbbp+plogp+qed | CC(CC1CCCCC[NH2+]1)[NH2+]CC1CC[NH+](C(C)C)C1 | CC(CC1CCCCC[NH2+]1)[NH2+]CC1CCCCC1 | {
"plogp": {
"source": -9.86,
"target": -6.44,
"change": 3.42
},
"qed": {
"source": 0.57,
"target": 0.74,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.2,
"target": 0.68,
"change": 0.48
},
"mutagenicity"... | 1 | train | seen | CC(CC1CCCCC[NH2+]1)[NH2+]CC1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:34913c6a01d3d479 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C)Oc2ccc(C#N)cc2C(NC=O)C1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CC(=O)CC1c2cc(C#N)ccc2OC(C)(C)C1O </SMILES> | {"source_smiles": "CC1(C)Oc2ccc(C#N)cc2C(NC=O)C1O", "properties": {"plogp": {"source": -1.57, "target": -0.56, "change": 1.01}, "qed": {"source": 0.76, "target": 0.88, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.62, "change": 0.23}, "mutagenicity": {"sour... | bbbp+plogp+qed | CC1(C)Oc2ccc(C#N)cc2C(NC=O)C1O | CC(=O)CC1c2cc(C#N)ccc2OC(C)(C)C1O | {
"plogp": {
"source": -1.57,
"target": -0.56,
"change": 1.01
},
"qed": {
"source": 0.76,
"target": 0.88,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.62,
"change": 0.23
},
"mutagenicity": {
... | 4 | train | seen | CC(=O)CC1c2cc(C#N)ccc2OC(C)(C)C1O | bbbp+plogp+qed |
mumoinstruct:train:01f7dbc0a2566ae4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=CN1CCN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> O=CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 </SMILES> | {"source_smiles": "O=CN1CCN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)CC1", "properties": {"plogp": {"source": -2.07, "target": 0.18, "change": 2.25}, "qed": {"source": 0.63, "target": 0.77, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.34, "target": 0.95, "change": 0.61}, "mutagenicit... | bbbp+plogp+qed | O=CN1CCN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)CC1 | O=CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 | {
"plogp": {
"source": -2.07,
"target": 0.18,
"change": 2.25
},
"qed": {
"source": 0.63,
"target": 0.77,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.34,
"target": 0.95,
"change": 0.61
},
"mutagenicity": {
... | 5 | train | seen | O=CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:8bb4087ab057df57 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> COc1cccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1 </SMILES> | {"source_smiles": "COc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c1", "properties": {"plogp": {"source": -2.82, "target": 1.34, "change": 4.16}, "qed": {"source": 0.72, "target": 0.9, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.43, "target": 0.73, "change": 0.3}, "mutagen... | bbbp+plogp+qed | COc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c1 | COc1cccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1 | {
"plogp": {
"source": -2.82,
"target": 1.34,
"change": 4.16
},
"qed": {
"source": 0.72,
"target": 0.9,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.43,
"target": 0.73,
"change": 0.3
},
"mutagenicity": {
... | 1 | train | seen | COc1cccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1 | bbbp+plogp+qed |
mumoinstruct:train:d87c950138c79c95 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)N(C)C)cc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> COC(=O)c1cccc(NC(=O)c2ccc(C)cc2)c1 </SMILES> | {"source_smiles": "COC(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)N(C)C)cc2)c1", "properties": {"plogp": {"source": 1.16, "target": 2.52, "change": 1.36}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.93, "change": 0.21}, "mutag... | bbbp+plogp+qed | COC(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)N(C)C)cc2)c1 | COC(=O)c1cccc(NC(=O)c2ccc(C)cc2)c1 | {
"plogp": {
"source": 1.16,
"target": 2.52,
"change": 1.36
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.93,
"change": 0.21
},
"mutagenicity": {
... | 0 | train | seen | COC(=O)c1cccc(NC(=O)c2ccc(C)cc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:870851d158dea06a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NNc1ncccc1Cl)Nc1cc(-n2cnnn2)ccc1F </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> O=C(NNc1ncccc1Cl)Nc1cc(Br)ccc1F </SMILES> | {"source_smiles": "O=C(NNc1ncccc1Cl)Nc1cc(-n2cnnn2)ccc1F", "properties": {"plogp": {"source": 0.49, "target": 2.1, "change": 1.61}, "qed": {"source": 0.62, "target": 0.73, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.63, "target": 0.93, "change": 0.3}, "mutagenicity": {"s... | bbbp+plogp+qed | O=C(NNc1ncccc1Cl)Nc1cc(-n2cnnn2)ccc1F | O=C(NNc1ncccc1Cl)Nc1cc(Br)ccc1F | {
"plogp": {
"source": 0.49,
"target": 2.1,
"change": 1.61
},
"qed": {
"source": 0.62,
"target": 0.73,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.63,
"target": 0.93,
"change": 0.3
},
"mutagenicity": {
"... | 2 | train | seen | O=C(NNc1ncccc1Cl)Nc1cc(Br)ccc1F | bbbp+plogp+qed |
mumoinstruct:train:8804341ba5d67784 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCC[NH+](CC(=O)Nc2nc(C[NH+]3CCCCC3)cs2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC1CCC[NH+](CC(=O)Nc2nc(-c3ccc(F)cc3)cs2)C1 </SMILES> | {"source_smiles": "CC1CCC[NH+](CC(=O)Nc2nc(C[NH+]3CCCCC3)cs2)C1", "properties": {"plogp": {"source": -4.42, "target": -1.1, "change": 3.32}, "qed": {"source": 0.71, "target": 0.9, "change": 0.19}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.68, "target": 0.94, "change": 0.26}, "mutage... | bbbp+plogp+qed | CC1CCC[NH+](CC(=O)Nc2nc(C[NH+]3CCCCC3)cs2)C1 | CC1CCC[NH+](CC(=O)Nc2nc(-c3ccc(F)cc3)cs2)C1 | {
"plogp": {
"source": -4.42,
"target": -1.1,
"change": 3.32
},
"qed": {
"source": 0.71,
"target": 0.9,
"change": 0.19
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.68,
"target": 0.94,
"change": 0.26
},
"mutagenicity"... | 4 | train | seen | CC1CCC[NH+](CC(=O)Nc2nc(-c3ccc(F)cc3)cs2)C1 | bbbp+plogp+qed |
mumoinstruct:train:6b272d0491cf1475 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CC1CCCN1C(=O)C1CCC(COc2cc(C(=O)O)cnc2Cl)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> N#CC1CCCN1C(=O)C1CCC(COc2ccc(Cl)cc2Cl)N1 </SMILES> | {"source_smiles": "N#CC1CCCN1C(=O)C1CCC(COc2cc(C(=O)O)cnc2Cl)N1", "properties": {"plogp": {"source": -1.49, "target": -0.07, "change": 1.42}, "qed": {"source": 0.74, "target": 0.89, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.18, "target": 0.85, "change": 0.67}, "mutag... | bbbp+plogp+qed | N#CC1CCCN1C(=O)C1CCC(COc2cc(C(=O)O)cnc2Cl)N1 | N#CC1CCCN1C(=O)C1CCC(COc2ccc(Cl)cc2Cl)N1 | {
"plogp": {
"source": -1.49,
"target": -0.07,
"change": 1.42
},
"qed": {
"source": 0.74,
"target": 0.89,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.18,
"target": 0.85,
"change": 0.67
},
"mutagenicity... | 0 | train | seen | N#CC1CCCN1C(=O)C1CCC(COc2ccc(Cl)cc2Cl)N1 | bbbp+plogp+qed |
mumoinstruct:train:132801ef36f95057 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccnc(NC(=O)C2CC2C(=O)O)c1)c1c(Cl)cccc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1 </SMILES> | {"source_smiles": "O=C(Nc1ccnc(NC(=O)C2CC2C(=O)O)c1)c1c(Cl)cccc1Cl", "properties": {"plogp": {"source": 0.82, "target": 2.22, "change": 1.4}, "qed": {"source": 0.72, "target": 0.91, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.91, "change": 0.24}, "mutagen... | bbbp+plogp+qed | O=C(Nc1ccnc(NC(=O)C2CC2C(=O)O)c1)c1c(Cl)cccc1Cl | CC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1 | {
"plogp": {
"source": 0.82,
"target": 2.22,
"change": 1.4
},
"qed": {
"source": 0.72,
"target": 0.91,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.91,
"change": 0.24
},
"mutagenicity": {
... | 5 | train | seen | CC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1 | bbbp+plogp+qed |
mumoinstruct:train:399a236f58c47a8b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1cncc(CNCCN2CCNCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain... | <SMILES> c1ccc(CC2CCN(CCNCc3cccnc3)CC2)cc1 </SMILES> | {"source_smiles": "c1cncc(CNCCN2CCNCC2)c1", "properties": {"plogp": {"source": -0.32, "target": 1.99, "change": 2.31}, "qed": {"source": 0.69, "target": 0.8, "change": 0.11}, "drd2": {"source": 0.04, "target": 0.85, "change": 0.81}, "bbbp": {"source": 0.73, "target": 0.96, "change": 0.23}, "mutagenicity": {"source": 0.... | bbbp+plogp+qed | c1cncc(CNCCN2CCNCC2)c1 | c1ccc(CC2CCN(CCNCc3cccnc3)CC2)cc1 | {
"plogp": {
"source": -0.32,
"target": 1.99,
"change": 2.31
},
"qed": {
"source": 0.69,
"target": 0.8,
"change": 0.11
},
"drd2": {
"source": 0.04,
"target": 0.85,
"change": 0.81
},
"bbbp": {
"source": 0.73,
"target": 0.96,
"change": 0.23
},
"mutagenicit... | 0 | train | seen | c1ccc(CC2CCN(CCNCc3cccnc3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:60e94ded2c310a81 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCn1ccc(NC(=O)c2cc(NC(=O)C(C)(C)C)ccc2F)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCCn1ccc(NC(=O)c2cc(NC(=O)C(C)(C)C)ccc2F)n1 </SMILES> | {"source_smiles": "C[NH+](C)CCn1ccc(NC(=O)c2cc(NC(=O)C(C)(C)C)ccc2F)n1", "properties": {"plogp": {"source": -0.63, "target": 1.96, "change": 2.59}, "qed": {"source": 0.71, "target": 0.87, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.36, "target": 0.89, "change": 0.53}, "m... | bbbp+plogp+qed | C[NH+](C)CCn1ccc(NC(=O)c2cc(NC(=O)C(C)(C)C)ccc2F)n1 | CCCn1ccc(NC(=O)c2cc(NC(=O)C(C)(C)C)ccc2F)n1 | {
"plogp": {
"source": -0.63,
"target": 1.96,
"change": 2.59
},
"qed": {
"source": 0.71,
"target": 0.87,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.36,
"target": 0.89,
"change": 0.53
},
"mutagenicity": {
... | 2 | train | seen | CCCn1ccc(NC(=O)c2cc(NC(=O)C(C)(C)C)ccc2F)n1 | bbbp+plogp+qed |
mumoinstruct:train:993d9663f37762b0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CSC1CCC(NC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)C1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)C1", "properties": {"plogp": {"source": -1.63, "target": 0.7, "change": 2.33}, "qed": {"source": 0.74, "target": 0.86, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.46, "target": 0.89, "change": 0.43}, "muta... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)C1 | CSC1CCC(NC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)C1 | {
"plogp": {
"source": -1.63,
"target": 0.7,
"change": 2.33
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.46,
"target": 0.89,
"change": 0.43
},
"mutagenicity": {
... | 2 | train | seen | CSC1CCC(NC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:a29d36a434abe4c2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCC(NCC(O)CO)CC3)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C)CC3)cc12 </SMILES> | {"source_smiles": "COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCC(NCC(O)CO)CC3)cc12", "properties": {"plogp": {"source": 0.69, "target": 2.06, "change": 1.37}, "qed": {"source": 0.48, "target": 0.78, "change": 0.3}, "drd2": {"source": 0.26, "target": 0.93, "change": 0.67}, "bbbp": {"source": 0.71, "target": 0.99, "change": 0.28}, "m... | bbbp+plogp+qed | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCC(NCC(O)CO)CC3)cc12 | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C)CC3)cc12 | {
"plogp": {
"source": 0.69,
"target": 2.06,
"change": 1.37
},
"qed": {
"source": 0.48,
"target": 0.78,
"change": 0.3
},
"drd2": {
"source": 0.26,
"target": 0.93,
"change": 0.67
},
"bbbp": {
"source": 0.71,
"target": 0.99,
"change": 0.28
},
"mutagenicity... | 5 | train | seen | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C)CC3)cc12 | bbbp+plogp+qed |
mumoinstruct:train:2e60b8919622ff9c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CNC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)C[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> C=CCNC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 </SMILES> | {"source_smiles": "CC(CNC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)C[NH+](C)C", "properties": {"plogp": {"source": -1.0, "target": 1.43, "change": 2.43}, "qed": {"source": 0.71, "target": 0.84, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.93, "change": 0.42}, ... | bbbp+plogp+qed | CC(CNC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)C[NH+](C)C | C=CCNC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 | {
"plogp": {
"source": -1,
"target": 1.43,
"change": 2.43
},
"qed": {
"source": 0.71,
"target": 0.84,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.93,
"change": 0.42
},
"mutagenicity": {
"... | 4 | train | seen | C=CCNC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:8428e61f5e18029e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NS(=O)(=O)c2cnn(Cc3ccccc3)c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CC1CCCC1NS(=O)(=O)c1cnn(Cc2ccccc2)c1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NS(=O)(=O)c2cnn(Cc3ccccc3)c2)C1", "properties": {"plogp": {"source": -2.27, "target": 0.37, "change": 2.64}, "qed": {"source": 0.79, "target": 0.92, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.34, "target": 0.91, "change": 0.57}, "mutage... | bbbp+plogp+qed | C[NH+](C)C1CCC(NS(=O)(=O)c2cnn(Cc3ccccc3)c2)C1 | CC1CCCC1NS(=O)(=O)c1cnn(Cc2ccccc2)c1 | {
"plogp": {
"source": -2.27,
"target": 0.37,
"change": 2.64
},
"qed": {
"source": 0.79,
"target": 0.92,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.34,
"target": 0.91,
"change": 0.57
},
"mutagenicity": {
... | 4 | train | seen | CC1CCCC1NS(=O)(=O)c1cnn(Cc2ccccc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:04cd9ade4b9315c4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(CCCNC(=O)NC2CCS(=O)(=O)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> O=C(NCCCN1CCOCC1)NC1CCS(=O)(=O)C1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(CCCNC(=O)NC2CCS(=O)(=O)C2)CC1", "properties": {"plogp": {"source": -4.06, "target": -1.71, "change": 2.35}, "qed": {"source": 0.5, "target": 0.65, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.38, "target": 0.85, "change": 0.47}, "mutageni... | bbbp+plogp+qed | CC[NH+]1CCN(CCCNC(=O)NC2CCS(=O)(=O)C2)CC1 | O=C(NCCCN1CCOCC1)NC1CCS(=O)(=O)C1 | {
"plogp": {
"source": -4.06,
"target": -1.71,
"change": 2.35
},
"qed": {
"source": 0.5,
"target": 0.65,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.38,
"target": 0.85,
"change": 0.47
},
"mutagenicity... | 0 | train | seen | O=C(NCCCN1CCOCC1)NC1CCS(=O)(=O)C1 | bbbp+plogp+qed |
mumoinstruct:train:a727e58dd3e1a91a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1Cc2ccc(C3CC3)cc2C(C(=O)[O-])[NH2+]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> Cc1cccc(NC(=O)C2[NH2+]C(C)Cc3ccc(C4CC4)cc32)c1 </SMILES> | {"source_smiles": "CC1Cc2ccc(C3CC3)cc2C(C(=O)[O-])[NH2+]1", "properties": {"plogp": {"source": -3.41, "target": -0.2, "change": 3.21}, "qed": {"source": 0.77, "target": 0.9, "change": 0.13}, "drd2": {"source": 0.07, "target": 0.01, "change": -0.06}, "bbbp": {"source": 0.75, "target": 0.97, "change": 0.22}, "mutagenicit... | bbbp+plogp+qed | CC1Cc2ccc(C3CC3)cc2C(C(=O)[O-])[NH2+]1 | Cc1cccc(NC(=O)C2[NH2+]C(C)Cc3ccc(C4CC4)cc32)c1 | {
"plogp": {
"source": -3.41,
"target": -0.2,
"change": 3.21
},
"qed": {
"source": 0.77,
"target": 0.9,
"change": 0.13
},
"drd2": {
"source": 0.07,
"target": 0.01,
"change": -0.06
},
"bbbp": {
"source": 0.75,
"target": 0.97,
"change": 0.22
},
"mutagenici... | 0 | train | seen | Cc1cccc(NC(=O)C2[NH2+]C(C)Cc3ccc(C4CC4)cc32)c1 | bbbp+plogp+qed |
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