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:61d5ec862935a3ea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C(=O)Nc1nccs1)N1CCN(C2=[NH+]CC(C)(C)S2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC(C(=O)Nc1nccs1)N1CCN(c2ccccc2)CC1 </SMILES> | {"source_smiles": "CC(C(=O)Nc1nccs1)N1CCN(C2=[NH+]CC(C)(C)S2)CC1", "properties": {"plogp": {"source": -2.48, "target": 0.89, "change": 3.37}, "qed": {"source": 0.8, "target": 0.94, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.97, "change": 0.25}, "mutage... | bbbp+plogp+qed | CC(C(=O)Nc1nccs1)N1CCN(C2=[NH+]CC(C)(C)S2)CC1 | CC(C(=O)Nc1nccs1)N1CCN(c2ccccc2)CC1 | {
"plogp": {
"source": -2.48,
"target": 0.89,
"change": 3.37
},
"qed": {
"source": 0.8,
"target": 0.94,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.97,
"change": 0.25
},
"mutagenicity":... | 0 | train | seen | CC(C(=O)Nc1nccs1)N1CCN(c2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:dc22e3ba3d3662f1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> Nc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.93, "change": 1.67}, "qed": {"source": 0.34, "target": 0.52, "change": 0.18}, "drd2": {"source": 0.06, "target": 0.77, "change": 0.71}, "bbbp": {"source": 0.52, "target": 0.85, "cha... | bbbp+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | Nc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | {
"plogp": {
"source": -21.6,
"target": -19.93,
"change": 1.67
},
"qed": {
"source": 0.34,
"target": 0.52,
"change": 0.18
},
"drd2": {
"source": 0.06,
"target": 0.77,
"change": 0.71
},
"bbbp": {
"source": 0.52,
"target": 0.85,
"change": 0.33
},
"mutageni... | 4 | train | seen | Nc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | bbbp+plogp+qed |
mumoinstruct:train:e34a8b787589017a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCn3c(=O)c4cccnc4n3CC2)c(F)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> Cc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)s1 </SMILES> | {"source_smiles": "O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCn3c(=O)c4cccnc4n3CC2)c(F)c1", "properties": {"plogp": {"source": -4.65, "target": 0.47, "change": 5.12}, "qed": {"source": 0.45, "target": 0.57, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.59, "target": 0.79, "change": 0... | bbbp+plogp+qed | O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCn3c(=O)c4cccnc4n3CC2)c(F)c1 | Cc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)s1 | {
"plogp": {
"source": -4.65,
"target": 0.47,
"change": 5.12
},
"qed": {
"source": 0.45,
"target": 0.57,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.59,
"target": 0.79,
"change": 0.2
},
"mutagenicit... | 4 | train | seen | Cc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)s1 | bbbp+plogp+qed |
mumoinstruct:train:fddc29be95e02be2 | 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> Brc1cc2c(cc1Br)OC(C1=NCCN1)CO2 </SMILES> | {"source_smiles": "Oc1ccc2c(c1)OC(C1=NCCN1)CO2", "properties": {"plogp": {"source": -1.47, "target": -0.45, "change": 1.02}, "qed": {"source": 0.72, "target": 0.83, "change": 0.11}, "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 | Brc1cc2c(cc1Br)OC(C1=NCCN1)CO2 | {
"plogp": {
"source": -1.47,
"target": -0.45,
"change": 1.02
},
"qed": {
"source": 0.72,
"target": 0.83,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.96,
"change": 0.24
},
"mutagenicity": {
... | 5 | train | seen | Brc1cc2c(cc1Br)OC(C1=NCCN1)CO2 | bbbp+plogp+qed |
mumoinstruct:train:413f772003456b85 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> Cc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.33, "change": 2.27}, "qed": {"source": 0.34, "target": 0.65, "change": 0.31}, "drd2": {"source": 0.06, "target": 0.47, "change": 0.41}, "bbbp": {"source": 0.52, "target": 0.77, "cha... | bbbp+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | Cc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | {
"plogp": {
"source": -21.6,
"target": -19.33,
"change": 2.27
},
"qed": {
"source": 0.34,
"target": 0.65,
"change": 0.31
},
"drd2": {
"source": 0.06,
"target": 0.47,
"change": 0.41
},
"bbbp": {
"source": 0.52,
"target": 0.77,
"change": 0.25
},
"mutageni... | 5 | train | seen | Cc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | bbbp+plogp+qed |
mumoinstruct:train:f486acc928c80537 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC(C)(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1", "properties": {"plogp": {"source": -1.02, "target": 1.44, "change": 2.46}, "qed": {"source": 0.64, "target": 0.75, "change": 0.11}, "drd2": {"source": 0.28, "target": 0.78, "change": 0.5}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21},... | bbbp+plogp+qed | O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | CC(C)(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": -1.02,
"target": 1.44,
"change": 2.46
},
"qed": {
"source": 0.64,
"target": 0.75,
"change": 0.11
},
"drd2": {
"source": 0.28,
"target": 0.78,
"change": 0.5
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenicit... | 2 | train | seen | CC(C)(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:fa583d72b3c29730 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(NC(=O)CC2C[NH2+]CCO2)c(C(=O)[O-])c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> Cc1ccc(Br)cc1NC(=O)CC1C[NH2+]CCO1 </SMILES> | {"source_smiles": "Cc1ccc(NC(=O)CC2C[NH2+]CCO2)c(C(=O)[O-])c1", "properties": {"plogp": {"source": -3.69, "target": -1.55, "change": 2.14}, "qed": {"source": 0.71, "target": 0.88, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.21, "target": 0.87, "change": 0.66}, "mutagenic... | bbbp+plogp+qed | Cc1ccc(NC(=O)CC2C[NH2+]CCO2)c(C(=O)[O-])c1 | Cc1ccc(Br)cc1NC(=O)CC1C[NH2+]CCO1 | {
"plogp": {
"source": -3.69,
"target": -1.55,
"change": 2.14
},
"qed": {
"source": 0.71,
"target": 0.88,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.21,
"target": 0.87,
"change": 0.66
},
"mutagenicity": {
... | 4 | train | seen | Cc1ccc(Br)cc1NC(=O)CC1C[NH2+]CCO1 | bbbp+plogp+qed |
mumoinstruct:train:03b9f4df8c6d52ff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc3c(c2)CCN(C(=O)CO)CC3)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(=O)NCC1CN(c2ccc3c(c2)CCCN(C(C)=O)C3)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc3c(c2)CCN(C(=O)CO)CC3)C(=O)O1", "properties": {"plogp": {"source": -4.83, "target": -3.79, "change": 1.04}, "qed": {"source": 0.79, "target": 0.9, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.62, "target": 0.92, "change": 0.3}, "mutage... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc3c(c2)CCN(C(=O)CO)CC3)C(=O)O1 | CC(=O)NCC1CN(c2ccc3c(c2)CCCN(C(C)=O)C3)C(=O)O1 | {
"plogp": {
"source": -4.83,
"target": -3.79,
"change": 1.04
},
"qed": {
"source": 0.79,
"target": 0.9,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 0.92,
"change": 0.3
},
"mutagenicity": {
... | 5 | train | seen | CC(=O)NCC1CN(c2ccc3c(c2)CCCN(C(C)=O)C3)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:811dd03185cbccb6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(NS(=O)(=O)c2ccc(NO)cc2)no1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> Cc1cc(NS(=O)(=O)c2ccc(Cl)cc2)no1 </SMILES> | {"source_smiles": "Cc1cc(NS(=O)(=O)c2ccc(NO)cc2)no1", "properties": {"plogp": {"source": 0.52, "target": 1.52, "change": 1.0}, "qed": {"source": 0.73, "target": 0.93, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.7, "change": 0.22}, "mutagenicity": {"source"... | bbbp+plogp+qed | Cc1cc(NS(=O)(=O)c2ccc(NO)cc2)no1 | Cc1cc(NS(=O)(=O)c2ccc(Cl)cc2)no1 | {
"plogp": {
"source": 0.52,
"target": 1.52,
"change": 1
},
"qed": {
"source": 0.73,
"target": 0.93,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.7,
"change": 0.22
},
"mutagenicity": {
"sou... | 5 | train | seen | Cc1cc(NS(=O)(=O)c2ccc(Cl)cc2)no1 | bbbp+plogp+qed |
mumoinstruct:train:7b58996275aa28a5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C(C)(O)CNC(=O)NC(C)C[NH+]2CCCC(C)C2)c(C)o1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1cc(C(C)(O)CNC(=O)NC(C)CC2CCCC(C)C2)c(C)o1 </SMILES> | {"source_smiles": "Cc1cc(C(C)(O)CNC(=O)NC(C)C[NH+]2CCCC(C)C2)c(C)o1", "properties": {"plogp": {"source": -3.13, "target": 0.19, "change": 3.32}, "qed": {"source": 0.62, "target": 0.73, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.33, "target": 0.93, "change": 0.6}, "mu... | bbbp+plogp+qed | Cc1cc(C(C)(O)CNC(=O)NC(C)C[NH+]2CCCC(C)C2)c(C)o1 | Cc1cc(C(C)(O)CNC(=O)NC(C)CC2CCCC(C)C2)c(C)o1 | {
"plogp": {
"source": -3.13,
"target": 0.19,
"change": 3.32
},
"qed": {
"source": 0.62,
"target": 0.73,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.33,
"target": 0.93,
"change": 0.6
},
"mutagenicity"... | 4 | train | seen | Cc1cc(C(C)(O)CNC(=O)NC(C)CC2CCCC(C)C2)c(C)o1 | bbbp+plogp+qed |
mumoinstruct:train:28f3e378d647c245 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC(C)C[NH+](CCCNC(=O)NC2CC[NH+](C)CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCCCNC(=O)NCCC[NH+]1CC(C)CC(C)C1 </SMILES> | {"source_smiles": "CC1CC(C)C[NH+](CCCNC(=O)NC2CC[NH+](C)CC2)C1", "properties": {"plogp": {"source": -5.15, "target": -2.35, "change": 2.8}, "qed": {"source": 0.48, "target": 0.59, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.36, "target": 0.75, "change": 0.39}, "mutagen... | bbbp+plogp+qed | CC1CC(C)C[NH+](CCCNC(=O)NC2CC[NH+](C)CC2)C1 | CCCCNC(=O)NCCC[NH+]1CC(C)CC(C)C1 | {
"plogp": {
"source": -5.15,
"target": -2.35,
"change": 2.8
},
"qed": {
"source": 0.48,
"target": 0.59,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.36,
"target": 0.75,
"change": 0.39
},
"mutagenicity"... | 1 | train | seen | CCCCNC(=O)NCCC[NH+]1CC(C)CC(C)C1 | bbbp+plogp+qed |
mumoinstruct:train:73fc34256c8dba12 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]C1CCCN(C(=O)NC2CCCCCC2C(=O)[O-])C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC1CCCN(C(=O)NC2CCCCCC2C(=O)[O-])C1 </SMILES> | {"source_smiles": "[NH3+]C1CCCN(C(=O)NC2CCCCCC2C(=O)[O-])C1", "properties": {"plogp": {"source": -7.14, "target": -4.82, "change": 2.32}, "qed": {"source": 0.64, "target": 0.77, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.62, "target": 0.95, "change": 0.33}, "mutagenicit... | bbbp+plogp+qed | [NH3+]C1CCCN(C(=O)NC2CCCCCC2C(=O)[O-])C1 | CC1CCCN(C(=O)NC2CCCCCC2C(=O)[O-])C1 | {
"plogp": {
"source": -7.14,
"target": -4.82,
"change": 2.32
},
"qed": {
"source": 0.64,
"target": 0.77,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 0.95,
"change": 0.33
},
"mutagenicity": {
... | 1 | train | seen | CC1CCCN(C(=O)NC2CCCCCC2C(=O)[O-])C1 | bbbp+plogp+qed |
mumoinstruct:train:7733793d0af77572 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C[NH+]2CCC(C(=O)NCC[NH+](C)C)CC2)ccc1Br </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> Cc1ccc(CNC(=O)C2CC[NH+](Cc3ccc(Br)c(C)c3)CC2)s1 </SMILES> | {"source_smiles": "Cc1cc(C[NH+]2CCC(C(=O)NCC[NH+](C)C)CC2)ccc1Br", "properties": {"plogp": {"source": -3.21, "target": 0.25, "change": 3.46}, "qed": {"source": 0.63, "target": 0.76, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.43, "target": 0.75, "change": 0.32}, "muta... | bbbp+plogp+qed | Cc1cc(C[NH+]2CCC(C(=O)NCC[NH+](C)C)CC2)ccc1Br | Cc1ccc(CNC(=O)C2CC[NH+](Cc3ccc(Br)c(C)c3)CC2)s1 | {
"plogp": {
"source": -3.21,
"target": 0.25,
"change": 3.46
},
"qed": {
"source": 0.63,
"target": 0.76,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.43,
"target": 0.75,
"change": 0.32
},
"mutagenicity... | 0 | train | seen | Cc1ccc(CNC(=O)C2CC[NH+](Cc3ccc(Br)c(C)c3)CC2)s1 | bbbp+plogp+qed |
mumoinstruct:train:3ec18e14815ce65b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) ... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(F)ccc12 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1", "properties": {"plogp": {"source": -0.19, "target": 1.01, "change": 1.2}, "qed": {"source": 0.32, "target": 0.45, "change": 0.13}, "drd2": {"source": 0.39, "target": 0.91, "change": 0.52}, "bbbp": {"source": 0.26, "target": 0.... | bbbp+plogp+qed | NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(F)ccc12 | {
"plogp": {
"source": -0.19,
"target": 1.01,
"change": 1.2
},
"qed": {
"source": 0.32,
"target": 0.45,
"change": 0.13
},
"drd2": {
"source": 0.39,
"target": 0.91,
"change": 0.52
},
"bbbp": {
"source": 0.26,
"target": 0.6,
"change": 0.34
},
"mutagenicity... | 1 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(F)ccc12 | bbbp+plogp+qed |
mumoinstruct:train:c404a03f35cd07f3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(Cc2ccncc2)CC[NH2+]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> CC1CN(Cc2ccc(Cl)c(Cl)c2)CC[NH2+]1 </SMILES> | {"source_smiles": "CC1CN(Cc2ccncc2)CC[NH2+]1", "properties": {"plogp": {"source": -2.6, "target": -1.03, "change": 1.57}, "qed": {"source": 0.71, "target": 0.86, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.55, "target": 0.9, "change": 0.35}, "mutagenicity": {"source":... | bbbp+plogp+qed | CC1CN(Cc2ccncc2)CC[NH2+]1 | CC1CN(Cc2ccc(Cl)c(Cl)c2)CC[NH2+]1 | {
"plogp": {
"source": -2.6,
"target": -1.03,
"change": 1.57
},
"qed": {
"source": 0.71,
"target": 0.86,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.55,
"target": 0.9,
"change": 0.35
},
"mutagenicity"... | 2 | train | seen | CC1CN(Cc2ccc(Cl)c(Cl)c2)CC[NH2+]1 | bbbp+plogp+qed |
mumoinstruct:train:f2e451bf91c7053b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)COCC[NH3+])C1CCCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> CC(NC(=O)COCC(F)(F)F)C1CCCO1 </SMILES> | {"source_smiles": "CC(NC(=O)COCC[NH3+])C1CCCO1", "properties": {"plogp": {"source": -3.32, "target": -0.87, "change": 2.45}, "qed": {"source": 0.56, "target": 0.8, "change": 0.24}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.62, "target": 1.0, "change": 0.38}, "mutagenicity": {"source": ... | bbbp+plogp+qed | CC(NC(=O)COCC[NH3+])C1CCCO1 | CC(NC(=O)COCC(F)(F)F)C1CCCO1 | {
"plogp": {
"source": -3.32,
"target": -0.87,
"change": 2.45
},
"qed": {
"source": 0.56,
"target": 0.8,
"change": 0.24
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 1,
"change": 0.38
},
"mutagenicity": {
"... | 0 | train | seen | CC(NC(=O)COCC(F)(F)F)C1CCCO1 | bbbp+plogp+qed |
mumoinstruct:train:5e95b8026454315e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCC[NH+]1CCc2ccccc2C1)N1CC[NH+](C2CCCC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=C(NCCC[NH+]1CCc2ccccc2C1)N1CCc2ccccc21 </SMILES> | {"source_smiles": "O=C(NCCC[NH+]1CCc2ccccc2C1)N1CC[NH+](C2CCCC2)CC1", "properties": {"plogp": {"source": -3.73, "target": -1.0, "change": 2.73}, "qed": {"source": 0.62, "target": 0.82, "change": 0.2}, "drd2": {"source": 0.02, "target": 0.03, "change": 0.01}, "bbbp": {"source": 0.57, "target": 0.93, "change": 0.36}, "mu... | bbbp+plogp+qed | O=C(NCCC[NH+]1CCc2ccccc2C1)N1CC[NH+](C2CCCC2)CC1 | O=C(NCCC[NH+]1CCc2ccccc2C1)N1CCc2ccccc21 | {
"plogp": {
"source": -3.73,
"target": -1,
"change": 2.73
},
"qed": {
"source": 0.62,
"target": 0.82,
"change": 0.2
},
"drd2": {
"source": 0.02,
"target": 0.03,
"change": 0.01
},
"bbbp": {
"source": 0.57,
"target": 0.93,
"change": 0.36
},
"mutagenicity"... | 1 | train | seen | O=C(NCCC[NH+]1CCc2ccccc2C1)N1CCc2ccccc21 | bbbp+plogp+qed |
mumoinstruct:train:f7fce590fbdb53a9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1CN(C(=O)Nc2cccc(CC[NH+]3CCCC3)c2)C2CCCCC2N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> O=C(Nc1cccc(CC[NH+]2CCCC2)c1)N1CCCC2CCCC21 </SMILES> | {"source_smiles": "O=C1CN(C(=O)Nc2cccc(CC[NH+]3CCCC3)c2)C2CCCCC2N1", "properties": {"plogp": {"source": -2.18, "target": -0.84, "change": 1.34}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.52, "target": 0.92, "change": 0.4}, "mut... | bbbp+plogp+qed | O=C1CN(C(=O)Nc2cccc(CC[NH+]3CCCC3)c2)C2CCCCC2N1 | O=C(Nc1cccc(CC[NH+]2CCCC2)c1)N1CCCC2CCCC21 | {
"plogp": {
"source": -2.18,
"target": -0.84,
"change": 1.34
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.52,
"target": 0.92,
"change": 0.4
},
"mutagenicity"... | 2 | train | seen | O=C(Nc1cccc(CC[NH+]2CCCC2)c1)N1CCCC2CCCC21 | bbbp+plogp+qed |
mumoinstruct:train:3e957c4744fad5a7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> O=S(=O)(Nc1ccc(F)cc1)c1ccc(F)cc1 </SMILES> | {"source_smiles": "CCC(C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1", "properties": {"plogp": {"source": 1.2, "target": 2.25, "change": 1.05}, "qed": {"source": 0.77, "target": 0.93, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.37, "target": 0.75, "change": 0.38}, "mutagen... | bbbp+plogp+qed | CCC(C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 | O=S(=O)(Nc1ccc(F)cc1)c1ccc(F)cc1 | {
"plogp": {
"source": 1.2,
"target": 2.25,
"change": 1.05
},
"qed": {
"source": 0.77,
"target": 0.93,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.37,
"target": 0.75,
"change": 0.38
},
"mutagenicity": {
... | 4 | train | seen | O=S(=O)(Nc1ccc(F)cc1)c1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:7055b31046613ffb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCc1ccc(C(=O)NC2CCC([NH+](C)C)C2)s1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CC(=O)NCc1ccc(C(=O)NC2CCCC2)s1 </SMILES> | {"source_smiles": "CC(=O)NCc1ccc(C(=O)NC2CCC([NH+](C)C)C2)s1", "properties": {"plogp": {"source": -2.6, "target": 1.07, "change": 3.67}, "qed": {"source": 0.73, "target": 0.88, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.95, "change": 0.42}, "mutagenicity... | bbbp+plogp+qed | CC(=O)NCc1ccc(C(=O)NC2CCC([NH+](C)C)C2)s1 | CC(=O)NCc1ccc(C(=O)NC2CCCC2)s1 | {
"plogp": {
"source": -2.6,
"target": 1.07,
"change": 3.67
},
"qed": {
"source": 0.73,
"target": 0.88,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.95,
"change": 0.42
},
"mutagenicity": {
... | 5 | train | seen | CC(=O)NCc1ccc(C(=O)NC2CCCC2)s1 | bbbp+plogp+qed |
mumoinstruct:train:27854524d58e22eb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NS(=O)(=O)c1cnn(C)c1)C(=O)N1CCC([NH+]2CCCC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CC(NS(=O)(=O)c1cnn(C)c1)C(=O)N1CC2CCCCC2C1 </SMILES> | {"source_smiles": "CC(NS(=O)(=O)c1cnn(C)c1)C(=O)N1CCC([NH+]2CCCC2)C1", "properties": {"plogp": {"source": -4.45, "target": -1.48, "change": 2.97}, "qed": {"source": 0.66, "target": 0.88, "change": 0.22}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.08, "target": 0.86, "change": 0.78}, ... | bbbp+plogp+qed | CC(NS(=O)(=O)c1cnn(C)c1)C(=O)N1CCC([NH+]2CCCC2)C1 | CC(NS(=O)(=O)c1cnn(C)c1)C(=O)N1CC2CCCCC2C1 | {
"plogp": {
"source": -4.45,
"target": -1.48,
"change": 2.97
},
"qed": {
"source": 0.66,
"target": 0.88,
"change": 0.22
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.08,
"target": 0.86,
"change": 0.78
},
"mutagenicit... | 4 | train | seen | CC(NS(=O)(=O)c1cnn(C)c1)C(=O)N1CC2CCCCC2C1 | bbbp+plogp+qed |
mumoinstruct:train:2bf907b000883c27 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCc1cncc(OCC2CCN2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a... | <SMILES> FC(F)(F)c1cncc(OCC2CCN2)c1 </SMILES> | {"source_smiles": "NCc1cncc(OCC2CCN2)c1", "properties": {"plogp": {"source": -1.25, "target": -0.14, "change": 1.11}, "qed": {"source": 0.72, "target": 0.86, "change": 0.14}, "drd2": {"source": 0.05, "target": 0.01, "change": -0.04}, "bbbp": {"source": 0.53, "target": 0.97, "change": 0.44}, "mutagenicity": {"source": 0... | bbbp+plogp+qed | NCc1cncc(OCC2CCN2)c1 | FC(F)(F)c1cncc(OCC2CCN2)c1 | {
"plogp": {
"source": -1.25,
"target": -0.14,
"change": 1.11
},
"qed": {
"source": 0.72,
"target": 0.86,
"change": 0.14
},
"drd2": {
"source": 0.05,
"target": 0.01,
"change": -0.04
},
"bbbp": {
"source": 0.53,
"target": 0.97,
"change": 0.44
},
"mutageni... | 0 | train | seen | FC(F)(F)c1cncc(OCC2CCN2)c1 | bbbp+plogp+qed |
mumoinstruct:train:5dc335e866757756 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Oc1cccc(Cl)c1)C(=O)NNC(=O)C[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CC(Oc1cccc(Cl)c1)C(=O)NNC(=O)C(C)Oc1ccccc1F </SMILES> | {"source_smiles": "CC(Oc1cccc(Cl)c1)C(=O)NNC(=O)C[NH+](C)C", "properties": {"plogp": {"source": -2.43, "target": 0.82, "change": 3.25}, "qed": {"source": 0.64, "target": 0.76, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.4, "target": 0.85, "change": 0.45}, "mutagenicity":... | bbbp+plogp+qed | CC(Oc1cccc(Cl)c1)C(=O)NNC(=O)C[NH+](C)C | CC(Oc1cccc(Cl)c1)C(=O)NNC(=O)C(C)Oc1ccccc1F | {
"plogp": {
"source": -2.43,
"target": 0.82,
"change": 3.25
},
"qed": {
"source": 0.64,
"target": 0.76,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.4,
"target": 0.85,
"change": 0.45
},
"mutagenicity": {
... | 0 | train | seen | CC(Oc1cccc(Cl)c1)C(=O)NNC(=O)C(C)Oc1ccccc1F | bbbp+plogp+qed |
mumoinstruct:train:bfbe6722ee3951a4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1Oc2cc(N3CC(CNC(=O)c4ccc(Cl)s4)OC3=O)ccc2N(C)C1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> O=C(NCC1CN(c2ccccc2)C(=O)O1)c1ccc(Cl)s1 </SMILES> | {"source_smiles": "CC1Oc2cc(N3CC(CNC(=O)c4ccc(Cl)s4)OC3=O)ccc2N(C)C1=O", "properties": {"plogp": {"source": 0.07, "target": 1.21, "change": 1.14}, "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": 0.96, "change": 0.29}, "... | bbbp+plogp+qed | CC1Oc2cc(N3CC(CNC(=O)c4ccc(Cl)s4)OC3=O)ccc2N(C)C1=O | O=C(NCC1CN(c2ccccc2)C(=O)O1)c1ccc(Cl)s1 | {
"plogp": {
"source": 0.07,
"target": 1.21,
"change": 1.14
},
"qed": {
"source": 0.8,
"target": 0.93,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.67,
"target": 0.96,
"change": 0.29
},
"mutagenicity":... | 2 | train | seen | O=C(NCC1CN(c2ccccc2)C(=O)O1)c1ccc(Cl)s1 | bbbp+plogp+qed |
mumoinstruct:train:63d1891877a765ce | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=C(Nc1ccc(Cl)cc1)C1CC(=O)N(c2ccccc2)C1 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)cc1", "properties": {"plogp": {"source": 0.76, "target": 1.91, "change": 1.15}, "qed": {"source": 0.79, "target": 0.94, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.98, "change": 0.29}, "m... | bbbp+plogp+qed | CNS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)cc1 | O=C(Nc1ccc(Cl)cc1)C1CC(=O)N(c2ccccc2)C1 | {
"plogp": {
"source": 0.76,
"target": 1.91,
"change": 1.15
},
"qed": {
"source": 0.79,
"target": 0.94,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.98,
"change": 0.29
},
"mutagenicity": {
... | 0 | train | seen | O=C(Nc1ccc(Cl)cc1)C1CC(=O)N(c2ccccc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:739422d7656f074c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCC(OCC(O)CO)C(C)(C)C12Cc1cc(C(=O)O)ccc1O2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CCCOC1CCC(C)C2(Cc3cc(C(=O)O)ccc3O2)C1(C)C </SMILES> | {"source_smiles": "CC1CCC(OCC(O)CO)C(C)(C)C12Cc1cc(C(=O)O)ccc1O2", "properties": {"plogp": {"source": -1.71, "target": 0.04, "change": 1.75}, "qed": {"source": 0.74, "target": 0.89, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.75, "change": 0.21}, "mutagen... | bbbp+plogp+qed | CC1CCC(OCC(O)CO)C(C)(C)C12Cc1cc(C(=O)O)ccc1O2 | CCCOC1CCC(C)C2(Cc3cc(C(=O)O)ccc3O2)C1(C)C | {
"plogp": {
"source": -1.71,
"target": 0.04,
"change": 1.75
},
"qed": {
"source": 0.74,
"target": 0.89,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.75,
"change": 0.21
},
"mutagenicity": {
... | 0 | train | seen | CCCOC1CCC(C)C2(Cc3cc(C(=O)O)ccc3O2)C1(C)C | bbbp+plogp+qed |
mumoinstruct:train:dabfba4e1981c5d5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)cc1F </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1F </SMILES> | {"source_smiles": "Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)cc1F", "properties": {"plogp": {"source": -3.05, "target": 1.54, "change": 4.59}, "qed": {"source": 0.71, "target": 0.91, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.79, "change": 0.3}, "muta... | bbbp+plogp+qed | Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)cc1F | Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1F | {
"plogp": {
"source": -3.05,
"target": 1.54,
"change": 4.59
},
"qed": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.79,
"change": 0.3
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1F | bbbp+plogp+qed |
mumoinstruct:train:3d5f682fb7a36e1b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CC[NH+]1CCCC1)C(=O)C1Cc2[nH+]c[nH]c2CN1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CN(CC1CCC1)C(=O)C1Cc2[nH+]c[nH]c2CN1 </SMILES> | {"source_smiles": "CN(CC[NH+]1CCCC1)C(=O)C1Cc2[nH+]c[nH]c2CN1", "properties": {"plogp": {"source": -6.15, "target": -3.14, "change": 3.01}, "qed": {"source": 0.6, "target": 0.8, "change": 0.2}, "drd2": {"source": 0.04, "target": 0.02, "change": -0.02}, "bbbp": {"source": 0.12, "target": 0.8, "change": 0.68}, "mutagenic... | bbbp+plogp+qed | CN(CC[NH+]1CCCC1)C(=O)C1Cc2[nH+]c[nH]c2CN1 | CN(CC1CCC1)C(=O)C1Cc2[nH+]c[nH]c2CN1 | {
"plogp": {
"source": -6.15,
"target": -3.14,
"change": 3.01
},
"qed": {
"source": 0.6,
"target": 0.8,
"change": 0.2
},
"drd2": {
"source": 0.04,
"target": 0.02,
"change": -0.02
},
"bbbp": {
"source": 0.12,
"target": 0.8,
"change": 0.68
},
"mutagenicity... | 4 | train | seen | CN(CC1CCC1)C(=O)C1Cc2[nH+]c[nH]c2CN1 | bbbp+plogp+qed |
mumoinstruct:train:07fbb0c634d7bc09 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(c2cc(CNC(=O)NC3CC[NH+]4CCCCC34)cc[nH+]2)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC1CCCC(CCNC(=O)NCc2cc[nH+]c(N3CCOC(C)C3)c2)C1 </SMILES> | {"source_smiles": "CC1CN(c2cc(CNC(=O)NC3CC[NH+]4CCCCC34)cc[nH+]2)CCO1", "properties": {"plogp": {"source": -4.6, "target": -1.04, "change": 3.56}, "qed": {"source": 0.68, "target": 0.8, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.3, "target": 0.91, "change": 0.61}, "mu... | bbbp+plogp+qed | CC1CN(c2cc(CNC(=O)NC3CC[NH+]4CCCCC34)cc[nH+]2)CCO1 | CC1CCCC(CCNC(=O)NCc2cc[nH+]c(N3CCOC(C)C3)c2)C1 | {
"plogp": {
"source": -4.6,
"target": -1.04,
"change": 3.56
},
"qed": {
"source": 0.68,
"target": 0.8,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.3,
"target": 0.91,
"change": 0.61
},
"mutagenicity": ... | 5 | train | seen | CC1CCCC(CCNC(=O)NCc2cc[nH+]c(N3CCOC(C)C3)c2)C1 | bbbp+plogp+qed |
mumoinstruct:train:bdafcac29b2701ed | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc(COc2ccc(CN3CCCN(Cc4ccc(OCc5ccccc5)cc4)CC3)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> NC1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1 </SMILES> | {"source_smiles": "c1ccc(COc2ccc(CN3CCCN(Cc4ccc(OCc5ccccc5)cc4)CC3)cc2)cc1", "properties": {"plogp": {"source": 0.99, "target": 2.3, "change": 1.31}, "qed": {"source": 0.25, "target": 0.92, "change": 0.67}, "drd2": {"source": 0.05, "target": 0.56, "change": 0.51}, "bbbp": {"source": 0.63, "target": 0.94, "change": 0.31... | bbbp+plogp+qed | c1ccc(COc2ccc(CN3CCCN(Cc4ccc(OCc5ccccc5)cc4)CC3)cc2)cc1 | NC1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1 | {
"plogp": {
"source": 0.99,
"target": 2.3,
"change": 1.31
},
"qed": {
"source": 0.25,
"target": 0.92,
"change": 0.67
},
"drd2": {
"source": 0.05,
"target": 0.56,
"change": 0.51
},
"bbbp": {
"source": 0.63,
"target": 0.94,
"change": 0.31
},
"mutagenicity... | 1 | train | seen | NC1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:5331b41162c0caae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(N)cccc1NC(=O)CSCC[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CCSCC(=O)Nc1cccc(N)c1C </SMILES> | {"source_smiles": "Cc1c(N)cccc1NC(=O)CSCC[NH+](C)C", "properties": {"plogp": {"source": -1.47, "target": 1.27, "change": 2.74}, "qed": {"source": 0.52, "target": 0.77, "change": 0.25}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.97, "change": 0.28}, "mutagenicity": {"sour... | bbbp+plogp+qed | Cc1c(N)cccc1NC(=O)CSCC[NH+](C)C | CCSCC(=O)Nc1cccc(N)c1C | {
"plogp": {
"source": -1.47,
"target": 1.27,
"change": 2.74
},
"qed": {
"source": 0.52,
"target": 0.77,
"change": 0.25
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.97,
"change": 0.28
},
"mutagenicity": {
... | 1 | train | seen | CCSCC(=O)Nc1cccc(N)c1C | bbbp+plogp+qed |
mumoinstruct:train:c9f9309e7d7eb6a8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(N)C3)c(F)c21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <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(N3CC(N)C(N)C3)c(F)c21", "properties": {"plogp": {"source": -1.82, "target": 1.35, "change": 3.17}, "qed": {"source": 0.74, "target": 0.92, "change": 0.18}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.26, "target": 0.7, "change": 0.44}, "m... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(N)C3)c(F)c21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(C)CC3)c(F)c21 | {
"plogp": {
"source": -1.82,
"target": 1.35,
"change": 3.17
},
"qed": {
"source": 0.74,
"target": 0.92,
"change": 0.18
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.26,
"target": 0.7,
"change": 0.44
},
"mutagenicity"... | 2 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(C)CC3)c(F)c21 | bbbp+plogp+qed |
mumoinstruct:train:36d31b2b7631fce4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(C(C)C[NH2+]C(C)c2nc3cc(Cl)ccc3n2C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CC1CCCN(C(C)C[NH2+]C(C)c2nc3cc(Cl)ccc3n2C)C1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(C(C)C[NH2+]C(C)c2nc3cc(Cl)ccc3n2C)CC1", "properties": {"plogp": {"source": -3.53, "target": -0.72, "change": 2.81}, "qed": {"source": 0.78, "target": 0.9, "change": 0.12}, "drd2": {"source": 0.03, "target": 0.07, "change": 0.04}, "bbbp": {"source": 0.75, "target": 0.98, "change": 0.23}, "... | bbbp+plogp+qed | CC[NH+]1CCN(C(C)C[NH2+]C(C)c2nc3cc(Cl)ccc3n2C)CC1 | CC1CCCN(C(C)C[NH2+]C(C)c2nc3cc(Cl)ccc3n2C)C1 | {
"plogp": {
"source": -3.53,
"target": -0.72,
"change": 2.81
},
"qed": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"drd2": {
"source": 0.03,
"target": 0.07,
"change": 0.04
},
"bbbp": {
"source": 0.75,
"target": 0.98,
"change": 0.23
},
"mutagenici... | 5 | train | seen | CC1CCCN(C(C)C[NH2+]C(C)c2nc3cc(Cl)ccc3n2C)C1 | bbbp+plogp+qed |
mumoinstruct:train:e41062b57a4ffe61 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CN1C(=O)C(=Cc2cccc(F)c2)Oc2ccccc21)NCCC[NH+]1CCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> O=C(CN1C(=O)C(=Cc2cccc(F)c2)Oc2ccccc21)NC1CCCC1 </SMILES> | {"source_smiles": "O=C(CN1C(=O)C(=Cc2cccc(F)c2)Oc2ccccc21)NCCC[NH+]1CCCC1", "properties": {"plogp": {"source": -0.7, "target": 1.89, "change": 2.59}, "qed": {"source": 0.53, "target": 0.82, "change": 0.29}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.78, "target": 0.99, "change": 0.21... | bbbp+plogp+qed | O=C(CN1C(=O)C(=Cc2cccc(F)c2)Oc2ccccc21)NCCC[NH+]1CCCC1 | O=C(CN1C(=O)C(=Cc2cccc(F)c2)Oc2ccccc21)NC1CCCC1 | {
"plogp": {
"source": -0.7,
"target": 1.89,
"change": 2.59
},
"qed": {
"source": 0.53,
"target": 0.82,
"change": 0.29
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.78,
"target": 0.99,
"change": 0.21
},
"mutagenicity"... | 4 | train | seen | O=C(CN1C(=O)C(=Cc2cccc(F)c2)Oc2ccccc21)NC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:f616e7779f965e66 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCN1CCC[NH+](CCOC)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contai... | <SMILES> COCC[NH+]1CCCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "COCCN1CCC[NH+](CCOC)CC1", "properties": {"plogp": {"source": -7.36, "target": -5.51, "change": 1.85}, "qed": {"source": 0.61, "target": 0.81, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.03, "change": 0.02}, "bbbp": {"source": 0.59, "target": 0.81, "change": 0.22}, "mutagenicity": {"source": ... | bbbp+plogp+qed | COCCN1CCC[NH+](CCOC)CC1 | COCC[NH+]1CCCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": -7.36,
"target": -5.51,
"change": 1.85
},
"qed": {
"source": 0.61,
"target": 0.81,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0.03,
"change": 0.02
},
"bbbp": {
"source": 0.59,
"target": 0.81,
"change": 0.22
},
"mutagenici... | 5 | train | seen | COCC[NH+]1CCCN(Cc2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:dc5d007b006795ba | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nn(-c2ccccc2)c(C)c1CNC(=O)CC1OC(=O)c2ccccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1nn(-c2ccccc2)c(C)c1CNC(=O)CC1CCCC1 </SMILES> | {"source_smiles": "Cc1nn(-c2ccccc2)c(C)c1CNC(=O)CC1OC(=O)c2ccccc21", "properties": {"plogp": {"source": 1.21, "target": 2.25, "change": 1.04}, "qed": {"source": 0.69, "target": 0.92, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.99, "change": 0.28}, "mutage... | bbbp+plogp+qed | Cc1nn(-c2ccccc2)c(C)c1CNC(=O)CC1OC(=O)c2ccccc21 | Cc1nn(-c2ccccc2)c(C)c1CNC(=O)CC1CCCC1 | {
"plogp": {
"source": 1.21,
"target": 2.25,
"change": 1.04
},
"qed": {
"source": 0.69,
"target": 0.92,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.99,
"change": 0.28
},
"mutagenicity": {
... | 5 | train | seen | Cc1nn(-c2ccccc2)c(C)c1CNC(=O)CC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:4e59471fa21b509d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CO)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> O=C(CC1CCNCC1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES> | {"source_smiles": "NC(CO)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1", "properties": {"plogp": {"source": -4.13, "target": -2.64, "change": 1.49}, "qed": {"source": 0.62, "target": 0.8, "change": 0.18}, "drd2": {"source": 0.12, "target": 0.7, "change": 0.58}, "bbbp": {"source": 0.76, "target": 0.97, "chang... | bbbp+plogp+qed | NC(CO)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 | O=C(CC1CCNCC1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | {
"plogp": {
"source": -4.13,
"target": -2.64,
"change": 1.49
},
"qed": {
"source": 0.62,
"target": 0.8,
"change": 0.18
},
"drd2": {
"source": 0.12,
"target": 0.7,
"change": 0.58
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenicit... | 1 | train | seen | O=C(CC1CCNCC1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | bbbp+plogp+qed |
mumoinstruct:train:47ae8c5c4a1b835c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC(O)CN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> Oc1ccc(C2CN(CC3CC3)CCc3c2cc(O)c(O)c3Cl)cc1 </SMILES> | {"source_smiles": "OCC(O)CN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1", "properties": {"plogp": {"source": -4.19, "target": -2.33, "change": 1.86}, "qed": {"source": 0.52, "target": 0.73, "change": 0.21}, "drd2": {"source": 0.46, "target": 0.98, "change": 0.52}, "bbbp": {"source": 0.12, "target": 0.78, "change": 0.66}, "mut... | bbbp+plogp+qed | OCC(O)CN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1 | Oc1ccc(C2CN(CC3CC3)CCc3c2cc(O)c(O)c3Cl)cc1 | {
"plogp": {
"source": -4.19,
"target": -2.33,
"change": 1.86
},
"qed": {
"source": 0.52,
"target": 0.73,
"change": 0.21
},
"drd2": {
"source": 0.46,
"target": 0.98,
"change": 0.52
},
"bbbp": {
"source": 0.12,
"target": 0.78,
"change": 0.66
},
"mutagenic... | 2 | train | seen | Oc1ccc(C2CN(CC3CC3)CCc3c2cc(O)c(O)c3Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:b67fdbd7992f54c0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 </SMILES> | {"source_smiles": "CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1C(=O)O", "properties": {"plogp": {"source": -0.47, "target": 0.88, "change": 1.35}, "qed": {"source": 0.71, "target": 0.87, "change": 0.16}, "drd2": {"source": 0.05, "target": 0.01, "change": -0.04}, "bbbp": {"source": 0.51, "target": 0.77, "change": ... | bbbp+plogp+qed | CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1C(=O)O | CCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 | {
"plogp": {
"source": -0.47,
"target": 0.88,
"change": 1.35
},
"qed": {
"source": 0.71,
"target": 0.87,
"change": 0.16
},
"drd2": {
"source": 0.05,
"target": 0.01,
"change": -0.04
},
"bbbp": {
"source": 0.51,
"target": 0.77,
"change": 0.26
},
"mutagenic... | 2 | train | seen | CCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 | bbbp+plogp+qed |
mumoinstruct:train:a6612e6a04e1859d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC1CCCC(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)C1C </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)C1", "properties": {"plogp": {"source": -2.98, "target": -0.25, "change": 2.73}, "qed": {"source": 0.67, "target": 0.89, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.95, "change": 0.45}, "m... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)C1 | CC1CCCC(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)C1C | {
"plogp": {
"source": -2.98,
"target": -0.25,
"change": 2.73
},
"qed": {
"source": 0.67,
"target": 0.89,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.95,
"change": 0.45
},
"mutagenicity": {
... | 0 | train | seen | CC1CCCC(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)C1C | bbbp+plogp+qed |
mumoinstruct:train:3645f87e9c5f34b2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNS(=O)(=O)c1ccc(CCC(=O)NCc2ccc(C)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> Cc1ccc(CNC(=O)CCc2ccccc2)cc1 </SMILES> | {"source_smiles": "CCNS(=O)(=O)c1ccc(CCC(=O)NCc2ccc(C)cc2)cc1", "properties": {"plogp": {"source": 1.72, "target": 2.72, "change": 1.0}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.63, "target": 0.96, "change": 0.33}, "mutagenic... | bbbp+plogp+qed | CCNS(=O)(=O)c1ccc(CCC(=O)NCc2ccc(C)cc2)cc1 | Cc1ccc(CNC(=O)CCc2ccccc2)cc1 | {
"plogp": {
"source": 1.72,
"target": 2.72,
"change": 1
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.63,
"target": 0.96,
"change": 0.33
},
"mutagenicity": {... | 0 | train | seen | Cc1ccc(CNC(=O)CCc2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:6ac2045629f1af21 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(C)c1noc(C[NH+]2CCCN(Cc3n[nH]c(=O)[nH]3)CC2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> COC(C)c1noc(C[NH+]2CCCN(Cc3cn(C)nc3C)CC2)n1 </SMILES> | {"source_smiles": "COC(C)c1noc(C[NH+]2CCCN(Cc3n[nH]c(=O)[nH]3)CC2)n1", "properties": {"plogp": {"source": -8.36, "target": -6.81, "change": 1.55}, "qed": {"source": 0.59, "target": 0.8, "change": 0.21}, "drd2": {"source": 0.02, "target": 0.02, "change": 0.0}, "bbbp": {"source": 0.28, "target": 0.76, "change": 0.48}, "m... | bbbp+plogp+qed | COC(C)c1noc(C[NH+]2CCCN(Cc3n[nH]c(=O)[nH]3)CC2)n1 | COC(C)c1noc(C[NH+]2CCCN(Cc3cn(C)nc3C)CC2)n1 | {
"plogp": {
"source": -8.36,
"target": -6.81,
"change": 1.55
},
"qed": {
"source": 0.59,
"target": 0.8,
"change": 0.21
},
"drd2": {
"source": 0.02,
"target": 0.02,
"change": 0
},
"bbbp": {
"source": 0.28,
"target": 0.76,
"change": 0.48
},
"mutagenicity"... | 1 | train | seen | COC(C)c1noc(C[NH+]2CCCN(Cc3cn(C)nc3C)CC2)n1 | bbbp+plogp+qed |
mumoinstruct:train:995eaa961827cf75 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])C1Cc2[nH]c[nH+]c2CN1C(=O)NCc1nc[nH]n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCCCCNC(=O)N1Cc2[nH+]c[nH]c2CC1C(=O)[O-] </SMILES> | {"source_smiles": "O=C([O-])C1Cc2[nH]c[nH+]c2CN1C(=O)NCc1nc[nH]n1", "properties": {"plogp": {"source": -5.98, "target": -3.83, "change": 2.15}, "qed": {"source": 0.56, "target": 0.69, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.4, "target": 0.79, "change": 0.39}, "muta... | bbbp+plogp+qed | O=C([O-])C1Cc2[nH]c[nH+]c2CN1C(=O)NCc1nc[nH]n1 | CCCCCNC(=O)N1Cc2[nH+]c[nH]c2CC1C(=O)[O-] | {
"plogp": {
"source": -5.98,
"target": -3.83,
"change": 2.15
},
"qed": {
"source": 0.56,
"target": 0.69,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.4,
"target": 0.79,
"change": 0.39
},
"mutagenicity"... | 1 | train | seen | CCCCCNC(=O)N1Cc2[nH+]c[nH]c2CC1C(=O)[O-] | bbbp+plogp+qed |
mumoinstruct:train:bbbfc95447282483 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CNC(=O)NC1CCN(c2cccc(Cl)c2)C1=O)[NH+](C)C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=C(NCC(=O)N1CCCC1)NC1CCN(c2cccc(Cl)c2)C1=O </SMILES> | {"source_smiles": "CC(CNC(=O)NC1CCN(c2cccc(Cl)c2)C1=O)[NH+](C)C1CC1", "properties": {"plogp": {"source": -2.29, "target": -0.14, "change": 2.15}, "qed": {"source": 0.7, "target": 0.85, "change": 0.15}, "drd2": {"source": 0.03, "target": 0.0, "change": -0.03}, "bbbp": {"source": 0.66, "target": 0.93, "change": 0.27}, "m... | bbbp+plogp+qed | CC(CNC(=O)NC1CCN(c2cccc(Cl)c2)C1=O)[NH+](C)C1CC1 | O=C(NCC(=O)N1CCCC1)NC1CCN(c2cccc(Cl)c2)C1=O | {
"plogp": {
"source": -2.29,
"target": -0.14,
"change": 2.15
},
"qed": {
"source": 0.7,
"target": 0.85,
"change": 0.15
},
"drd2": {
"source": 0.03,
"target": 0,
"change": -0.03
},
"bbbp": {
"source": 0.66,
"target": 0.93,
"change": 0.27
},
"mutagenicity... | 2 | train | seen | O=C(NCC(=O)N1CCCC1)NC1CCN(c2cccc(Cl)c2)C1=O | bbbp+plogp+qed |
mumoinstruct:train:d84ec83f3a64cbae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC1CCN(c2ncnc(N3CCC(Oc4ccc(C(C)NC(C)=O)cc4)C3)c2F)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccc(F)c(C)n3)C2)cc1 </SMILES> | {"source_smiles": "COC1CCN(c2ncnc(N3CCC(Oc4ccc(C(C)NC(C)=O)cc4)C3)c2F)C1", "properties": {"plogp": {"source": -0.32, "target": 0.83, "change": 1.15}, "qed": {"source": 0.7, "target": 0.89, "change": 0.19}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.56, "target": 0.88, "change": 0.32}... | bbbp+plogp+qed | COC1CCN(c2ncnc(N3CCC(Oc4ccc(C(C)NC(C)=O)cc4)C3)c2F)C1 | CC(=O)NC(C)c1ccc(OC2CCN(c3ccc(F)c(C)n3)C2)cc1 | {
"plogp": {
"source": -0.32,
"target": 0.83,
"change": 1.15
},
"qed": {
"source": 0.7,
"target": 0.89,
"change": 0.19
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.56,
"target": 0.88,
"change": 0.32
},
"mutagenicity"... | 0 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3ccc(F)c(C)n3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:1711609e9fc93976 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(CN2CCN(C(=O)NCc3cccc(C[NH+](C)C)c3)CC2)on1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1cc(CN2CCN(C(=O)NCc3ccc(C)s3)CC2)on1 </SMILES> | {"source_smiles": "Cc1cc(CN2CCN(C(=O)NCc3cccc(C[NH+](C)C)c3)CC2)on1", "properties": {"plogp": {"source": -1.01, "target": 0.95, "change": 1.96}, "qed": {"source": 0.78, "target": 0.93, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.44, "target": 0.98, "change": 0.54}, "m... | bbbp+plogp+qed | Cc1cc(CN2CCN(C(=O)NCc3cccc(C[NH+](C)C)c3)CC2)on1 | Cc1cc(CN2CCN(C(=O)NCc3ccc(C)s3)CC2)on1 | {
"plogp": {
"source": -1.01,
"target": 0.95,
"change": 1.96
},
"qed": {
"source": 0.78,
"target": 0.93,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.44,
"target": 0.98,
"change": 0.54
},
"mutagenicity... | 1 | train | seen | Cc1cc(CN2CCN(C(=O)NCc3ccc(C)s3)CC2)on1 | bbbp+plogp+qed |
mumoinstruct:train:8f2205ce1a5e3a5c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC(CCO)C(=O)[O-])c1c(F)ccc([N+](=O)[O-])c1F </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCC(CO)NC(=O)c1c(F)ccc([N+](=O)[O-])c1F </SMILES> | {"source_smiles": "O=C(NC(CCO)C(=O)[O-])c1c(F)ccc([N+](=O)[O-])c1F", "properties": {"plogp": {"source": -2.57, "target": -0.41, "change": 2.16}, "qed": {"source": 0.52, "target": 0.63, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.41, "target": 0.79, "change": 0.38}, "muta... | bbbp+plogp+qed | O=C(NC(CCO)C(=O)[O-])c1c(F)ccc([N+](=O)[O-])c1F | CCC(CO)NC(=O)c1c(F)ccc([N+](=O)[O-])c1F | {
"plogp": {
"source": -2.57,
"target": -0.41,
"change": 2.16
},
"qed": {
"source": 0.52,
"target": 0.63,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.41,
"target": 0.79,
"change": 0.38
},
"mutagenicity": {
... | 5 | train | seen | CCC(CO)NC(=O)c1c(F)ccc([N+](=O)[O-])c1F | bbbp+plogp+qed |
mumoinstruct:train:d1f1c9209f0f3133 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CON=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1N </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> NC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 </SMILES> | {"source_smiles": "CON=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1N", "properties": {"plogp": {"source": -1.16, "target": -0.0, "change": 1.16}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.03, "change": 0.02}, "bbbp": {"source": 0.41, "target": 0.65, "change": 0.24},... | bbbp+plogp+qed | CON=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1N | NC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 | {
"plogp": {
"source": -1.16,
"target": 0,
"change": 1.16
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.03,
"change": 0.02
},
"bbbp": {
"source": 0.41,
"target": 0.65,
"change": 0.24
},
"mutagenicity"... | 5 | train | seen | NC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 | bbbp+plogp+qed |
mumoinstruct:train:b97c873ccf2788d3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(CC(C)NCC(O)c2ccc(O)c(O)c2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> COc1cccc(CC(C)NCC(O)c2cccc(Cl)c2)c1 </SMILES> | {"source_smiles": "COc1cccc(CC(C)NCC(O)c2ccc(O)c(O)c2)c1", "properties": {"plogp": {"source": 0.37, "target": 1.47, "change": 1.1}, "qed": {"source": 0.59, "target": 0.82, "change": 0.23}, "drd2": {"source": 0.52, "target": 0.24, "change": -0.28}, "bbbp": {"source": 0.18, "target": 0.54, "change": 0.36}, "mutagenicity"... | bbbp+plogp+qed | COc1cccc(CC(C)NCC(O)c2ccc(O)c(O)c2)c1 | COc1cccc(CC(C)NCC(O)c2cccc(Cl)c2)c1 | {
"plogp": {
"source": 0.37,
"target": 1.47,
"change": 1.1
},
"qed": {
"source": 0.59,
"target": 0.82,
"change": 0.23
},
"drd2": {
"source": 0.52,
"target": 0.24,
"change": -0.28
},
"bbbp": {
"source": 0.18,
"target": 0.54,
"change": 0.36
},
"mutagenicit... | 5 | train | seen | COc1cccc(CC(C)NCC(O)c2cccc(Cl)c2)c1 | bbbp+plogp+qed |
mumoinstruct:train:6d8efaea837110fb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(C(C)C(=O)Nc2cc(C)on2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CCC(C)C(=O)N1CCN(C(C)C(=O)Nc2cc(C)on2)CC1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(C(C)C(=O)Nc2cc(C)on2)CC1", "properties": {"plogp": {"source": -3.05, "target": -0.36, "change": 2.69}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.97, "change": 0.29}, "mutagenicity"... | bbbp+plogp+qed | CC[NH+]1CCN(C(C)C(=O)Nc2cc(C)on2)CC1 | CCC(C)C(=O)N1CCN(C(C)C(=O)Nc2cc(C)on2)CC1 | {
"plogp": {
"source": -3.05,
"target": -0.36,
"change": 2.69
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.97,
"change": 0.29
},
"mutagenicity... | 5 | train | seen | CCC(C)C(=O)N1CCN(C(C)C(=O)Nc2cc(C)on2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:0640c4308963709f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(c1ccc(-c2cn(C)c(=O)cc2CO)cc1)C(N)C(=O)N1CCC(F)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(c1ccc(-c2ccccc2)cc1)C(N)C(=O)N1CCC(F)C1 </SMILES> | {"source_smiles": "CC(c1ccc(-c2cn(C)c(=O)cc2CO)cc1)C(N)C(=O)N1CCC(F)C1", "properties": {"plogp": {"source": -1.22, "target": 0.76, "change": 1.98}, "qed": {"source": 0.81, "target": 0.94, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.75, "target": 0.98, "change": 0.23},... | bbbp+plogp+qed | CC(c1ccc(-c2cn(C)c(=O)cc2CO)cc1)C(N)C(=O)N1CCC(F)C1 | CC(c1ccc(-c2ccccc2)cc1)C(N)C(=O)N1CCC(F)C1 | {
"plogp": {
"source": -1.22,
"target": 0.76,
"change": 1.98
},
"qed": {
"source": 0.81,
"target": 0.94,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.75,
"target": 0.98,
"change": 0.23
},
"mutagenicity... | 2 | train | seen | CC(c1ccc(-c2ccccc2)cc1)C(N)C(=O)N1CCC(F)C1 | bbbp+plogp+qed |
mumoinstruct:train:52f4d620ab9e673c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CC(O)CC2C(=O)[O-])c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CC(C)CCC2C)c1 </SMILES> | {"source_smiles": "CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CC(O)CC2C(=O)[O-])c1", "properties": {"plogp": {"source": -2.56, "target": 0.73, "change": 3.29}, "qed": {"source": 0.69, "target": 0.82, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.19, "target": 0.96, "change": 0.77}, "mu... | bbbp+plogp+qed | CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CC(O)CC2C(=O)[O-])c1 | CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CC(C)CCC2C)c1 | {
"plogp": {
"source": -2.56,
"target": 0.73,
"change": 3.29
},
"qed": {
"source": 0.69,
"target": 0.82,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.19,
"target": 0.96,
"change": 0.77
},
"mutagenicity": {
... | 2 | train | seen | CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CC(C)CCC2C)c1 | bbbp+plogp+qed |
mumoinstruct:train:f701c629d9cfd7a9 | 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> O=C(COc1ccccc1)N1CCN(c2cccc[nH+]2)CC1 </SMILES> | {"source_smiles": "[NH3+]CCOCC(=O)N1CCN(c2cccc[nH+]2)CC1", "properties": {"plogp": {"source": -3.7, "target": -0.41, "change": 3.29}, "qed": {"source": 0.65, "target": 0.85, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.94, "change": 0.44}, "mutagenicity": {"... | bbbp+plogp+qed | [NH3+]CCOCC(=O)N1CCN(c2cccc[nH+]2)CC1 | O=C(COc1ccccc1)N1CCN(c2cccc[nH+]2)CC1 | {
"plogp": {
"source": -3.7,
"target": -0.41,
"change": 3.29
},
"qed": {
"source": 0.65,
"target": 0.85,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.94,
"change": 0.44
},
"mutagenicity": {
... | 0 | train | seen | O=C(COc1ccccc1)N1CCN(c2cccc[nH+]2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:9de80490d500e73e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.33, "target": 0.9, "change": 1.23}, "qed": {"source": 0.18, "target": 0.59, "change": 0.41}, "drd2": {"source": 0.02, "target": 0.46, "change": 0.44}, "bbbp": {"source": 0.15, "target": 0.83, "ch... | bbbp+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.33,
"target": 0.9,
"change": 1.23
},
"qed": {
"source": 0.18,
"target": 0.59,
"change": 0.41
},
"drd2": {
"source": 0.02,
"target": 0.46,
"change": 0.44
},
"bbbp": {
"source": 0.15,
"target": 0.83,
"change": 0.68
},
"mutagenicit... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:4e83cd1187f36489 | 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(N3CCC(NN)C3)nc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(NN)C3)nc21", "properties": {"plogp": {"source": -1.5, "target": 1.14, "change": 2.64}, "qed": {"source": 0.54, "target": 0.7, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.22, "change": 0.22}, "bbbp": {"source": 0.28, "target": 0.63, "change": 0.35}, "mutageni... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(NN)C3)nc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 | {
"plogp": {
"source": -1.5,
"target": 1.14,
"change": 2.64
},
"qed": {
"source": 0.54,
"target": 0.7,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.22,
"change": 0.22
},
"bbbp": {
"source": 0.28,
"target": 0.63,
"change": 0.35
},
"mutagenicity": ... | 0 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 | bbbp+plogp+qed |
mumoinstruct:train:db785d97d4b5f6da | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4cc(O)c(O)cc4CCC3C1CCC2O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> Cc1cc2cc3c(cc2o1)CCC1C3CCC2(C)C(O)CCC12 </SMILES> | {"source_smiles": "CC12CCC3c4cc(O)c(O)cc4CCC3C1CCC2O", "properties": {"plogp": {"source": -0.05, "target": 0.97, "change": 1.02}, "qed": {"source": 0.64, "target": 0.75, "change": 0.11}, "drd2": {"source": 0.36, "target": 0.07, "change": -0.29}, "bbbp": {"source": 0.54, "target": 0.88, "change": 0.34}, "mutagenicity": ... | bbbp+plogp+qed | CC12CCC3c4cc(O)c(O)cc4CCC3C1CCC2O | Cc1cc2cc3c(cc2o1)CCC1C3CCC2(C)C(O)CCC12 | {
"plogp": {
"source": -0.05,
"target": 0.97,
"change": 1.02
},
"qed": {
"source": 0.64,
"target": 0.75,
"change": 0.11
},
"drd2": {
"source": 0.36,
"target": 0.07,
"change": -0.29
},
"bbbp": {
"source": 0.54,
"target": 0.88,
"change": 0.34
},
"mutagenic... | 0 | train | seen | Cc1cc2cc3c(cc2o1)CCC1C3CCC2(C)C(O)CCC12 | bbbp+plogp+qed |
mumoinstruct:train:edc4d802152fe26a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])Cc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1 </SMILES> | {"source_smiles": "O=C([O-])Cc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1", "properties": {"plogp": {"source": -2.31, "target": -0.04, "change": 2.27}, "qed": {"source": 0.7, "target": 0.86, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.32, "target": 0.83, "change": 0.51}, "mutagenicit... | bbbp+plogp+qed | O=C([O-])Cc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1 | CCc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1 | {
"plogp": {
"source": -2.31,
"target": -0.04,
"change": 2.27
},
"qed": {
"source": 0.7,
"target": 0.86,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.32,
"target": 0.83,
"change": 0.51
},
"mutagenicity": {
... | 4 | train | seen | CCc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:2d9a5402546b9ce4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) a... | <SMILES> CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.44, "target": 0.99, "change": 1.43}, "qed": {"source": 0.41, "target": 0.54, "change": 0.13}, "drd2": {"source": 0.13, "target": 0.47, "change": 0.34}, "bbbp": {"source": 0.53, "target": 0.... | bbbp+plogp+qed | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.44,
"target": 0.99,
"change": 1.43
},
"qed": {
"source": 0.41,
"target": 0.54,
"change": 0.13
},
"drd2": {
"source": 0.13,
"target": 0.47,
"change": 0.34
},
"bbbp": {
"source": 0.53,
"target": 0.86,
"change": 0.33
},
"mutagenici... | 5 | train | seen | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:38998c8acfa995d7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1n[nH]c(C)c1Sc1ccccc1NC(=O)N1CCOCC(O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> Cc1n[nH]c(C)c1Sc1ccccc1NC(=O)N1CCN(C)CC1 </SMILES> | {"source_smiles": "Cc1n[nH]c(C)c1Sc1ccccc1NC(=O)N1CCOCC(O)C1", "properties": {"plogp": {"source": -3.41, "target": 1.26, "change": 4.67}, "qed": {"source": 0.78, "target": 0.9, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.94, "change": 0.23}, "mutagenicity... | bbbp+plogp+qed | Cc1n[nH]c(C)c1Sc1ccccc1NC(=O)N1CCOCC(O)C1 | Cc1n[nH]c(C)c1Sc1ccccc1NC(=O)N1CCN(C)CC1 | {
"plogp": {
"source": -3.41,
"target": 1.26,
"change": 4.67
},
"qed": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.94,
"change": 0.23
},
"mutagenicity": {
... | 4 | train | seen | Cc1n[nH]c(C)c1Sc1ccccc1NC(=O)N1CCN(C)CC1 | bbbp+plogp+qed |
mumoinstruct:train:73a8fe1ad90f184d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]C(Cc1ccncc1)C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> CCOC(=O)C([NH3+])Cc1ccncc1 </SMILES> | {"source_smiles": "[NH3+]C(Cc1ccncc1)C(=O)[O-]", "properties": {"plogp": {"source": -4.01, "target": -1.98, "change": 2.03}, "qed": {"source": 0.56, "target": 0.68, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.2, "target": 0.56, "change": 0.36}, "mutagenicity": {"source":... | bbbp+plogp+qed | [NH3+]C(Cc1ccncc1)C(=O)[O-] | CCOC(=O)C([NH3+])Cc1ccncc1 | {
"plogp": {
"source": -4.01,
"target": -1.98,
"change": 2.03
},
"qed": {
"source": 0.56,
"target": 0.68,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.2,
"target": 0.56,
"change": 0.36
},
"mutagenicity": {
... | 4 | train | seen | CCOC(=O)C([NH3+])Cc1ccncc1 | bbbp+plogp+qed |
mumoinstruct:train:3c297b0f56eb962c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C[NH+]2CC3CC(O)CN3CC2C)cc1CO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> COc1ccc(C[NH+]2CC3CC(O)CN3CC2C)cc1-c1ccccc1Cl </SMILES> | {"source_smiles": "COc1ccc(C[NH+]2CC3CC(O)CN3CC2C)cc1CO", "properties": {"plogp": {"source": -3.88, "target": -1.52, "change": 2.36}, "qed": {"source": 0.7, "target": 0.84, "change": 0.14}, "drd2": {"source": 0.13, "target": 0.11, "change": -0.02}, "bbbp": {"source": 0.2, "target": 0.45, "change": 0.25}, "mutagenicity"... | bbbp+plogp+qed | COc1ccc(C[NH+]2CC3CC(O)CN3CC2C)cc1CO | COc1ccc(C[NH+]2CC3CC(O)CN3CC2C)cc1-c1ccccc1Cl | {
"plogp": {
"source": -3.88,
"target": -1.52,
"change": 2.36
},
"qed": {
"source": 0.7,
"target": 0.84,
"change": 0.14
},
"drd2": {
"source": 0.13,
"target": 0.11,
"change": -0.02
},
"bbbp": {
"source": 0.2,
"target": 0.45,
"change": 0.25
},
"mutagenici... | 5 | train | seen | COc1ccc(C[NH+]2CC3CC(O)CN3CC2C)cc1-c1ccccc1Cl | bbbp+plogp+qed |
mumoinstruct:train:9fbb061e12adc962 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(CCNC(=O)c2cccnc2S)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2F)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(CCNC(=O)c2cccnc2S)cc1", "properties": {"plogp": {"source": 0.07, "target": 1.07, "change": 1.0}, "qed": {"source": 0.71, "target": 0.87, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.88, "change": 0.38}, "mutagenicity": {"s... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(CCNC(=O)c2cccnc2S)cc1 | NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2F)cc1 | {
"plogp": {
"source": 0.07,
"target": 1.07,
"change": 1
},
"qed": {
"source": 0.71,
"target": 0.87,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.88,
"change": 0.38
},
"mutagenicity": {
"so... | 0 | train | seen | NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:ddb38171fd5cf657 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ccccn2)CC1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1", "properties": {"plogp": {"source": 0.97, "target": 2.18, "change": 1.21}, "qed": {"source": 0.78, "target": 0.9, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.75, "target": 0.98, "change": 0.23}, "... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 | O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ccccn2)CC1 | {
"plogp": {
"source": 0.97,
"target": 2.18,
"change": 1.21
},
"qed": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.75,
"target": 0.98,
"change": 0.23
},
"mutagenicity": {
... | 1 | train | seen | O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ccccn2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:e67ef2868bb0ddee | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](CCCO)CC(=O)Nc1cc(F)cc(F)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> C[NH+](CC(=O)Nc1cc(F)cc(F)c1)Cc1cc(F)cc(F)c1 </SMILES> | {"source_smiles": "C[NH+](CCCO)CC(=O)Nc1cc(F)cc(F)c1", "properties": {"plogp": {"source": -2.58, "target": -0.84, "change": 1.74}, "qed": {"source": 0.66, "target": 0.81, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.02, "change": 0.02}, "bbbp": {"source": 0.62, "target": 0.9, "change": 0.28}, "mutagenicity": {"... | bbbp+plogp+qed | C[NH+](CCCO)CC(=O)Nc1cc(F)cc(F)c1 | C[NH+](CC(=O)Nc1cc(F)cc(F)c1)Cc1cc(F)cc(F)c1 | {
"plogp": {
"source": -2.58,
"target": -0.84,
"change": 1.74
},
"qed": {
"source": 0.66,
"target": 0.81,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0.02,
"change": 0.02
},
"bbbp": {
"source": 0.62,
"target": 0.9,
"change": 0.28
},
"mutagenicity"... | 5 | train | seen | C[NH+](CC(=O)Nc1cc(F)cc(F)c1)Cc1cc(F)cc(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:91de9514afdf4eaa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)Nc2cccc(NC(=O)c3ccccc3)c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CC1CC1NC(=O)Nc1cccc(NC(=O)c2ccccc2)c1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)Nc2cccc(NC(=O)c3ccccc3)c2)C1", "properties": {"plogp": {"source": -0.46, "target": 1.61, "change": 2.07}, "qed": {"source": 0.65, "target": 0.81, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.95, "change": 0.29}, "mut... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)Nc2cccc(NC(=O)c3ccccc3)c2)C1 | CC1CC1NC(=O)Nc1cccc(NC(=O)c2ccccc2)c1 | {
"plogp": {
"source": -0.46,
"target": 1.61,
"change": 2.07
},
"qed": {
"source": 0.65,
"target": 0.81,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.95,
"change": 0.29
},
"mutagenicity": {
... | 1 | train | seen | CC1CC1NC(=O)Nc1cccc(NC(=O)c2ccccc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:249ff6dc24dff1eb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(C(=O)CCC2=c3ccccc3=[NH+]C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(c2cccc[nH+]2)CC1 </SMILES> | {"source_smiles": "O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(C(=O)CCC2=c3ccccc3=[NH+]C2)CC1", "properties": {"plogp": {"source": -5.16, "target": -3.79, "change": 1.37}, "qed": {"source": 0.5, "target": 0.74, "change": 0.24}, "drd2": {"source": 0.03, "target": 0.02, "change": -0.01}, "bbbp": {"source": 0.58, "target": 0.89, "cha... | bbbp+plogp+qed | O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(C(=O)CCC2=c3ccccc3=[NH+]C2)CC1 | O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(c2cccc[nH+]2)CC1 | {
"plogp": {
"source": -5.16,
"target": -3.79,
"change": 1.37
},
"qed": {
"source": 0.5,
"target": 0.74,
"change": 0.24
},
"drd2": {
"source": 0.03,
"target": 0.02,
"change": -0.01
},
"bbbp": {
"source": 0.58,
"target": 0.89,
"change": 0.31
},
"mutagenic... | 2 | train | seen | O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(c2cccc[nH+]2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:96ccc3ef2cad3712 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC[NH+](CCNC(=O)NCC(C)[NH+]2CCc3sccc3C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CC(C)CNC(=O)NCC(C)[NH+]1CCc2sccc2C1 </SMILES> | {"source_smiles": "CC1CC[NH+](CCNC(=O)NCC(C)[NH+]2CCc3sccc3C2)CC1", "properties": {"plogp": {"source": -4.56, "target": -2.45, "change": 2.11}, "qed": {"source": 0.55, "target": 0.75, "change": 0.2}, "drd2": {"source": 0.03, "target": 0.01, "change": -0.02}, "bbbp": {"source": 0.56, "target": 0.77, "change": 0.21}, "mu... | bbbp+plogp+qed | CC1CC[NH+](CCNC(=O)NCC(C)[NH+]2CCc3sccc3C2)CC1 | CC(C)CNC(=O)NCC(C)[NH+]1CCc2sccc2C1 | {
"plogp": {
"source": -4.56,
"target": -2.45,
"change": 2.11
},
"qed": {
"source": 0.55,
"target": 0.75,
"change": 0.2
},
"drd2": {
"source": 0.03,
"target": 0.01,
"change": -0.02
},
"bbbp": {
"source": 0.56,
"target": 0.77,
"change": 0.21
},
"mutagenic... | 5 | train | seen | CC(C)CNC(=O)NCC(C)[NH+]1CCc2sccc2C1 | bbbp+plogp+qed |
mumoinstruct:train:dabed48c7a4444af | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 </SMILES> | {"source_smiles": "Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1", "properties": {"plogp": {"source": 0.43, "target": 2.09, "change": 1.66}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.32, "target": 0.67, "change": 0.35}, "mutagenicity... | bbbp+plogp+qed | Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 | Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 | {
"plogp": {
"source": 0.43,
"target": 2.09,
"change": 1.66
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.32,
"target": 0.67,
"change": 0.35
},
"mutagenicity": {
... | 4 | train | seen | Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:ebd454eae2a3858f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nnc(NC(=O)c2cccc(S(=O)(=O)NC3CCS(=O)(=O)C3)c2)s1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> Cc1nnc(NC(=O)c2cccc(S(=O)(=O)NC3CC3)c2)s1 </SMILES> | {"source_smiles": "Cc1nnc(NC(=O)c2cccc(S(=O)(=O)NC3CCS(=O)(=O)C3)c2)s1", "properties": {"plogp": {"source": -0.89, "target": 0.69, "change": 1.58}, "qed": {"source": 0.73, "target": 0.86, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.79, "change": 0.2}, "mu... | bbbp+plogp+qed | Cc1nnc(NC(=O)c2cccc(S(=O)(=O)NC3CCS(=O)(=O)C3)c2)s1 | Cc1nnc(NC(=O)c2cccc(S(=O)(=O)NC3CC3)c2)s1 | {
"plogp": {
"source": -0.89,
"target": 0.69,
"change": 1.58
},
"qed": {
"source": 0.73,
"target": 0.86,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.79,
"change": 0.2
},
"mutagenicity": {
... | 4 | train | seen | Cc1nnc(NC(=O)c2cccc(S(=O)(=O)NC3CC3)c2)s1 | bbbp+plogp+qed |
mumoinstruct:train:ade969a3f36021d5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C)cc1N1CC(C(=O)NCCC[NH+](C)C)CC1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> COc1ccc(C)cc1N1CC(C(=O)NCC(C)(C)OC)CC1=O </SMILES> | {"source_smiles": "COc1ccc(C)cc1N1CC(C(=O)NCCC[NH+](C)C)CC1=O", "properties": {"plogp": {"source": -1.93, "target": 0.12, "change": 2.05}, "qed": {"source": 0.69, "target": 0.86, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.96, "change": 0.38}, "mutagenici... | bbbp+plogp+qed | COc1ccc(C)cc1N1CC(C(=O)NCCC[NH+](C)C)CC1=O | COc1ccc(C)cc1N1CC(C(=O)NCC(C)(C)OC)CC1=O | {
"plogp": {
"source": -1.93,
"target": 0.12,
"change": 2.05
},
"qed": {
"source": 0.69,
"target": 0.86,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.96,
"change": 0.38
},
"mutagenicity": {
... | 1 | train | seen | COc1ccc(C)cc1N1CC(C(=O)NCC(C)(C)OC)CC1=O | bbbp+plogp+qed |
mumoinstruct:train:cfbd6b0b87743106 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccccc1C(=O)NC(C)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> Cc1ccccc1C(=O)NC(C)c1ccccc1C </SMILES> | {"source_smiles": "Cc1ccccc1C(=O)NC(C)C(=O)O", "properties": {"plogp": {"source": 0.56, "target": 2.36, "change": 1.8}, "qed": {"source": 0.78, "target": 0.89, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.94, "change": 0.22}, "mutagenicity": {"source": 0.0... | bbbp+plogp+qed | Cc1ccccc1C(=O)NC(C)C(=O)O | Cc1ccccc1C(=O)NC(C)c1ccccc1C | {
"plogp": {
"source": 0.56,
"target": 2.36,
"change": 1.8
},
"qed": {
"source": 0.78,
"target": 0.89,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.94,
"change": 0.22
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccccc1C(=O)NC(C)c1ccccc1C | bbbp+plogp+qed |
mumoinstruct:train:1a2d09c467997fc7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)CC(C)CNC(=O)NCC(C)[NH+]1CCC(C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CC(C)CCNC(=O)NCC(C)[NH+]1CCC(C)CC1 </SMILES> | {"source_smiles": "CC(O)CC(C)CNC(=O)NCC(C)[NH+]1CCC(C)CC1", "properties": {"plogp": {"source": -3.32, "target": -2.14, "change": 1.18}, "qed": {"source": 0.55, "target": 0.66, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.3, "target": 0.72, "change": 0.42}, "mutagenicity... | bbbp+plogp+qed | CC(O)CC(C)CNC(=O)NCC(C)[NH+]1CCC(C)CC1 | CC(C)CCNC(=O)NCC(C)[NH+]1CCC(C)CC1 | {
"plogp": {
"source": -3.32,
"target": -2.14,
"change": 1.18
},
"qed": {
"source": 0.55,
"target": 0.66,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.3,
"target": 0.72,
"change": 0.42
},
"mutagenicity"... | 4 | train | seen | CC(C)CCNC(=O)NCC(C)[NH+]1CCC(C)CC1 | bbbp+plogp+qed |
mumoinstruct:train:4c7f4ad297827fb8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(c2ccccc2NC(=O)CSc2nncn2C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> Cn1cnnc1SCC(=O)Nc1ccccc1N1CCCC1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(c2ccccc2NC(=O)CSc2nncn2C)CC1", "properties": {"plogp": {"source": -1.65, "target": 1.13, "change": 2.78}, "qed": {"source": 0.72, "target": 0.86, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.96, "change": 0.57}, "mutagenicity... | bbbp+plogp+qed | CC[NH+]1CCN(c2ccccc2NC(=O)CSc2nncn2C)CC1 | Cn1cnnc1SCC(=O)Nc1ccccc1N1CCCC1 | {
"plogp": {
"source": -1.65,
"target": 1.13,
"change": 2.78
},
"qed": {
"source": 0.72,
"target": 0.86,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.96,
"change": 0.57
},
"mutagenicity": {
... | 1 | train | seen | Cn1cnnc1SCC(=O)Nc1ccccc1N1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:e85112d3d037dd88 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)C[NH+]1CCCC(c2cc(CO)[nH]n2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CC(C)(C)C[NH+]1CCCC(c2cc(-c3ccccc3Cl)[nH]n2)C1 </SMILES> | {"source_smiles": "CC(C)(C)C[NH+]1CCCC(c2cc(CO)[nH]n2)C1", "properties": {"plogp": {"source": -3.36, "target": -0.7, "change": 2.66}, "qed": {"source": 0.74, "target": 0.89, "change": 0.15}, "drd2": {"source": 0.03, "target": 0.01, "change": -0.02}, "bbbp": {"source": 0.27, "target": 0.74, "change": 0.47}, "mutagenicit... | bbbp+plogp+qed | CC(C)(C)C[NH+]1CCCC(c2cc(CO)[nH]n2)C1 | CC(C)(C)C[NH+]1CCCC(c2cc(-c3ccccc3Cl)[nH]n2)C1 | {
"plogp": {
"source": -3.36,
"target": -0.7,
"change": 2.66
},
"qed": {
"source": 0.74,
"target": 0.89,
"change": 0.15
},
"drd2": {
"source": 0.03,
"target": 0.01,
"change": -0.02
},
"bbbp": {
"source": 0.27,
"target": 0.74,
"change": 0.47
},
"mutagenic... | 2 | train | seen | CC(C)(C)C[NH+]1CCCC(c2cc(-c3ccccc3Cl)[nH]n2)C1 | bbbp+plogp+qed |
mumoinstruct:train:ed74435b56b18898 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)c2ccc(OCC3CCCO3)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> O=C(Nc1c(F)cccc1F)c1ccc(OCC2CCCO2)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)c2ccc(OCC3CCCO3)cc2)cc1", "properties": {"plogp": {"source": 0.81, "target": 1.92, "change": 1.11}, "qed": {"source": 0.8, "target": 0.91, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.95, "change": 0.27}, "mutagenic... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)c2ccc(OCC3CCCO3)cc2)cc1 | O=C(Nc1c(F)cccc1F)c1ccc(OCC2CCCO2)cc1 | {
"plogp": {
"source": 0.81,
"target": 1.92,
"change": 1.11
},
"qed": {
"source": 0.8,
"target": 0.91,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.95,
"change": 0.27
},
"mutagenicity": {
... | 5 | train | seen | O=C(Nc1c(F)cccc1F)c1ccc(OCC2CCCO2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:c81c9a22bf91bc2c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](C)Cc1cccc(CNC(=O)NC2CCCC2(C)CO)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CC1(CO)CCCC1NC(=O)NCc1ccc2c(c1)OCO2 </SMILES> | {"source_smiles": "CC[NH+](C)Cc1cccc(CNC(=O)NC2CCCC2(C)CO)c1", "properties": {"plogp": {"source": -2.35, "target": -0.6, "change": 1.75}, "qed": {"source": 0.6, "target": 0.79, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.97, "change": 0.62}, "mutagenicity... | bbbp+plogp+qed | CC[NH+](C)Cc1cccc(CNC(=O)NC2CCCC2(C)CO)c1 | CC1(CO)CCCC1NC(=O)NCc1ccc2c(c1)OCO2 | {
"plogp": {
"source": -2.35,
"target": -0.6,
"change": 1.75
},
"qed": {
"source": 0.6,
"target": 0.79,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.97,
"change": 0.62
},
"mutagenicity": {
... | 2 | train | seen | CC1(CO)CCCC1NC(=O)NCc1ccc2c(c1)OCO2 | bbbp+plogp+qed |
mumoinstruct:train:82b0e64f2a7fa484 | 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(N3CCC(NC)C(=NOC)C3)c(F)c21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <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(N3CCC(NC)C(=NOC)C3)c(F)c21", "properties": {"plogp": {"source": -0.89, "target": 1.35, "change": 2.24}, "qed": {"source": 0.73, "target": 0.92, "change": 0.19}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.47, "target": 0.7, "change": 0.23... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(NC)C(=NOC)C3)c(F)c21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(C)CC3)c(F)c21 | {
"plogp": {
"source": -0.89,
"target": 1.35,
"change": 2.24
},
"qed": {
"source": 0.73,
"target": 0.92,
"change": 0.19
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.47,
"target": 0.7,
"change": 0.23
},
"mutagenicity"... | 4 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(C)CC3)c(F)c21 | bbbp+plogp+qed |
mumoinstruct:train:24f2406c47257613 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NN=CO)cn1c23 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCc4ccco4)cn1c23 </SMILES> | {"source_smiles": "CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NN=CO)cn1c23", "properties": {"plogp": {"source": -1.34, "target": -0.07, "change": 1.27}, "qed": {"source": 0.45, "target": 0.67, "change": 0.22}, "drd2": {"source": 0.09, "target": 0.32, "change": 0.23}, "bbbp": {"source": 0.25, "target": 0.58, "change": 0.33... | bbbp+plogp+qed | CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NN=CO)cn1c23 | CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCc4ccco4)cn1c23 | {
"plogp": {
"source": -1.34,
"target": -0.07,
"change": 1.27
},
"qed": {
"source": 0.45,
"target": 0.67,
"change": 0.22
},
"drd2": {
"source": 0.09,
"target": 0.32,
"change": 0.23
},
"bbbp": {
"source": 0.25,
"target": 0.58,
"change": 0.33
},
"mutagenic... | 1 | train | seen | CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCc4ccco4)cn1c23 | bbbp+plogp+qed |
mumoinstruct:train:de9b8f63b166d257 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC(c2c(O)cc(O)c3c2OC(=Cc2ccc(S(N)(=O)=O)cc2)C3=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CN1CCC(c2c(O)cc(O)c3c2OC(=Cc2ccccc2Cl)C3=O)CC1 </SMILES> | {"source_smiles": "CN1CCC(c2c(O)cc(O)c3c2OC(=Cc2ccc(S(N)(=O)=O)cc2)C3=O)CC1", "properties": {"plogp": {"source": 0.23, "target": 1.7, "change": 1.47}, "qed": {"source": 0.64, "target": 0.76, "change": 0.12}, "drd2": {"source": 0.21, "target": 0.82, "change": 0.61}, "bbbp": {"source": 0.5, "target": 0.79, "change": 0.29... | bbbp+plogp+qed | CN1CCC(c2c(O)cc(O)c3c2OC(=Cc2ccc(S(N)(=O)=O)cc2)C3=O)CC1 | CN1CCC(c2c(O)cc(O)c3c2OC(=Cc2ccccc2Cl)C3=O)CC1 | {
"plogp": {
"source": 0.23,
"target": 1.7,
"change": 1.47
},
"qed": {
"source": 0.64,
"target": 0.76,
"change": 0.12
},
"drd2": {
"source": 0.21,
"target": 0.82,
"change": 0.61
},
"bbbp": {
"source": 0.5,
"target": 0.79,
"change": 0.29
},
"mutagenicity"... | 0 | train | seen | CN1CCC(c2c(O)cc(O)c3c2OC(=Cc2ccccc2Cl)C3=O)CC1 | bbbp+plogp+qed |
mumoinstruct:train:2756f66ba847044b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1ccc(C(=O)NCC(c2cccs2)N2CCOCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> O=C(NCC(c1cccs1)N1CCOCC1)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1ccc(C(=O)NCC(c2cccs2)N2CCOCC2)cc1", "properties": {"plogp": {"source": 0.17, "target": 1.4, "change": 1.23}, "qed": {"source": 0.73, "target": 0.9, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.76, "target": 0.98, "change": 0.22}, "mutage... | bbbp+plogp+qed | CN(C)S(=O)(=O)c1ccc(C(=O)NCC(c2cccs2)N2CCOCC2)cc1 | O=C(NCC(c1cccs1)N1CCOCC1)c1ccc(Cl)cc1 | {
"plogp": {
"source": 0.17,
"target": 1.4,
"change": 1.23
},
"qed": {
"source": 0.73,
"target": 0.9,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.76,
"target": 0.98,
"change": 0.22
},
"mutagenicity": {
"... | 2 | train | seen | O=C(NCC(c1cccs1)N1CCOCC1)c1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:7a0d5021c6d2977d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCCN(c2ncccn2)C1)NC1CC[NH+]2CCCCC12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> O=C(NC1CCCCC1)NC1CCCN(c2ncccn2)C1 </SMILES> | {"source_smiles": "O=C(NC1CCCN(c2ncccn2)C1)NC1CC[NH+]2CCCCC12", "properties": {"plogp": {"source": -3.44, "target": 0.41, "change": 3.85}, "qed": {"source": 0.72, "target": 0.9, "change": 0.18}, "drd2": {"source": 0.07, "target": 0.01, "change": -0.06}, "bbbp": {"source": 0.59, "target": 0.99, "change": 0.4}, "mutageni... | bbbp+plogp+qed | O=C(NC1CCCN(c2ncccn2)C1)NC1CC[NH+]2CCCCC12 | O=C(NC1CCCCC1)NC1CCCN(c2ncccn2)C1 | {
"plogp": {
"source": -3.44,
"target": 0.41,
"change": 3.85
},
"qed": {
"source": 0.72,
"target": 0.9,
"change": 0.18
},
"drd2": {
"source": 0.07,
"target": 0.01,
"change": -0.06
},
"bbbp": {
"source": 0.59,
"target": 0.99,
"change": 0.4
},
"mutagenicit... | 2 | train | seen | O=C(NC1CCCCC1)NC1CCCN(c2ncccn2)C1 | bbbp+plogp+qed |
mumoinstruct:train:9de80490d500e73e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.33, "target": 1.06, "change": 1.39}, "qed": {"source": 0.18, "target": 0.43, "change": 0.25}, "drd2": {"source": 0.02, "target": 0.43, "change": 0.41}, "bbbp": {"source": 0.15, "target": 0.7, "ch... | bbbp+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.33,
"target": 1.06,
"change": 1.39
},
"qed": {
"source": 0.18,
"target": 0.43,
"change": 0.25
},
"drd2": {
"source": 0.02,
"target": 0.43,
"change": 0.41
},
"bbbp": {
"source": 0.15,
"target": 0.7,
"change": 0.55
},
"mutagenicit... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:d2a03309088631f3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(CN2CCN(CC(=O)NN=Cc3cc(F)ccc3O)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> O=C(CN1CCN(Cc2ccc(F)cc2)CC1)NN=Cc1cc(F)ccc1O </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(CN2CCN(CC(=O)NN=Cc3cc(F)ccc3O)CC2)cc1", "properties": {"plogp": {"source": -0.34, "target": 0.89, "change": 1.23}, "qed": {"source": 0.42, "target": 0.59, "change": 0.17}, "drd2": {"source": 0.07, "target": 0.28, "change": 0.21}, "bbbp": {"source": 0.58, "target": 0.86, "change": 0.28... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(CN2CCN(CC(=O)NN=Cc3cc(F)ccc3O)CC2)cc1 | O=C(CN1CCN(Cc2ccc(F)cc2)CC1)NN=Cc1cc(F)ccc1O | {
"plogp": {
"source": -0.34,
"target": 0.89,
"change": 1.23
},
"qed": {
"source": 0.42,
"target": 0.59,
"change": 0.17
},
"drd2": {
"source": 0.07,
"target": 0.28,
"change": 0.21
},
"bbbp": {
"source": 0.58,
"target": 0.86,
"change": 0.28
},
"mutagenici... | 4 | train | seen | O=C(CN1CCN(Cc2ccc(F)cc2)CC1)NN=Cc1cc(F)ccc1O | bbbp+plogp+qed |
mumoinstruct:train:46388297344c3f2e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CO)[NH2+]CC=Cc1ccc(C#N)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> Cc1ccc(C(C)[NH2+]CC=Cc2ccc(C#N)cc2)s1 </SMILES> | {"source_smiles": "CC(CO)[NH2+]CC=Cc1ccc(C#N)cc1", "properties": {"plogp": {"source": -2.16, "target": -0.07, "change": 2.09}, "qed": {"source": 0.75, "target": 0.9, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.13, "target": 0.69, "change": 0.56}, "mutagenicity": {"source... | bbbp+plogp+qed | CC(CO)[NH2+]CC=Cc1ccc(C#N)cc1 | Cc1ccc(C(C)[NH2+]CC=Cc2ccc(C#N)cc2)s1 | {
"plogp": {
"source": -2.16,
"target": -0.07,
"change": 2.09
},
"qed": {
"source": 0.75,
"target": 0.9,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.13,
"target": 0.69,
"change": 0.56
},
"mutagenicity": {
... | 2 | train | seen | Cc1ccc(C(C)[NH2+]CC=Cc2ccc(C#N)cc2)s1 | bbbp+plogp+qed |
mumoinstruct:train:0c40ef2a1f5a3cfe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ncsc1CN1CCC(C(=O)NCC[NH+](C)C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CCCNC(=O)C1CCN(Cc2scnc2C)CC1 </SMILES> | {"source_smiles": "Cc1ncsc1CN1CCC(C(=O)NCC[NH+](C)C)CC1", "properties": {"plogp": {"source": -1.84, "target": 1.01, "change": 2.85}, "qed": {"source": 0.77, "target": 0.9, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.97, "change": 0.44}, "mutagenicity": ... | bbbp+plogp+qed | Cc1ncsc1CN1CCC(C(=O)NCC[NH+](C)C)CC1 | CCCNC(=O)C1CCN(Cc2scnc2C)CC1 | {
"plogp": {
"source": -1.84,
"target": 1.01,
"change": 2.85
},
"qed": {
"source": 0.77,
"target": 0.9,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.97,
"change": 0.44
},
"mutagenicity":... | 5 | train | seen | CCCNC(=O)C1CCN(Cc2scnc2C)CC1 | bbbp+plogp+qed |
mumoinstruct:train:8e1072bc9fb9e7f9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCn1cc(NC(=O)NCCc2cccc(F)c2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CCCn1cc(NC(=O)NCCc2cccc(F)c2)cn1 </SMILES> | {"source_smiles": "C[NH+](C)CCn1cc(NC(=O)NCCc2cccc(F)c2)cn1", "properties": {"plogp": {"source": -1.1, "target": 1.62, "change": 2.72}, "qed": {"source": 0.7, "target": 0.86, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.63, "target": 0.97, "change": 0.34}, "mutagenicit... | bbbp+plogp+qed | C[NH+](C)CCn1cc(NC(=O)NCCc2cccc(F)c2)cn1 | CCCn1cc(NC(=O)NCCc2cccc(F)c2)cn1 | {
"plogp": {
"source": -1.1,
"target": 1.62,
"change": 2.72
},
"qed": {
"source": 0.7,
"target": 0.86,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.63,
"target": 0.97,
"change": 0.34
},
"mutagenicity":... | 1 | train | seen | CCCn1cc(NC(=O)NCCc2cccc(F)c2)cn1 | bbbp+plogp+qed |
mumoinstruct:train:8d6b193bfe3b81af | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(c1)OCCO2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> Cc1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 </SMILES> | {"source_smiles": "O=S(=O)(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(c1)OCCO2", "properties": {"plogp": {"source": 0.35, "target": 1.65, "change": 1.3}, "qed": {"source": 0.75, "target": 0.95, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.86, "change": 0.39}, "mu... | bbbp+plogp+qed | O=S(=O)(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(c1)OCCO2 | Cc1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 | {
"plogp": {
"source": 0.35,
"target": 1.65,
"change": 1.3
},
"qed": {
"source": 0.75,
"target": 0.95,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.86,
"change": 0.39
},
"mutagenicity": {
"... | 5 | train | seen | Cc1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 | bbbp+plogp+qed |
mumoinstruct:train:b2b12b90a6bdf152 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1ccccc1)c1cc(O)cc(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> O=C(NCc1ccccc1)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "O=C(NCc1ccccc1)c1cc(O)cc(O)c1", "properties": {"plogp": {"source": 1.48, "target": 2.91, "change": 1.43}, "qed": {"source": 0.77, "target": 0.88, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.37, "target": 0.92, "change": 0.55}, "mutagenicity": {"source"... | bbbp+plogp+qed | O=C(NCc1ccccc1)c1cc(O)cc(O)c1 | O=C(NCc1ccccc1)c1ccc(Cl)cc1 | {
"plogp": {
"source": 1.48,
"target": 2.91,
"change": 1.43
},
"qed": {
"source": 0.77,
"target": 0.88,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.37,
"target": 0.92,
"change": 0.55
},
"mutagenicity": {
... | 1 | train | seen | O=C(NCc1ccccc1)c1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:53c745591ae1b63f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)CC1CN(C(=O)c2cc(S(N)(=O)=O)ccc2F)CC1CO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CN(C)CC1CN(C(=O)c2cc(F)ccc2F)CC1CO </SMILES> | {"source_smiles": "CN(C)CC1CN(C(=O)c2cc(S(N)(=O)=O)ccc2F)CC1CO", "properties": {"plogp": {"source": -1.9, "target": -0.73, "change": 1.17}, "qed": {"source": 0.75, "target": 0.91, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.98, "change": 0.28}, "mutagenici... | bbbp+plogp+qed | CN(C)CC1CN(C(=O)c2cc(S(N)(=O)=O)ccc2F)CC1CO | CN(C)CC1CN(C(=O)c2cc(F)ccc2F)CC1CO | {
"plogp": {
"source": -1.9,
"target": -0.73,
"change": 1.17
},
"qed": {
"source": 0.75,
"target": 0.91,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.98,
"change": 0.28
},
"mutagenicity": {
... | 1 | train | seen | CN(C)CC1CN(C(=O)c2cc(F)ccc2F)CC1CO | bbbp+plogp+qed |
mumoinstruct:train:ae0a15a5ad231efa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4C(C)COCC4C)n3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> COc1cccc(N2CCC(Oc3ccc(C(C)NC(C)=O)cc3)C2)n1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4C(C)COCC4C)n3)C2)cc1", "properties": {"plogp": {"source": -0.41, "target": 0.6, "change": 1.01}, "qed": {"source": 0.74, "target": 0.86, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.48, "target": 0.85, "change": 0.37}... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4C(C)COCC4C)n3)C2)cc1 | COc1cccc(N2CCC(Oc3ccc(C(C)NC(C)=O)cc3)C2)n1 | {
"plogp": {
"source": -0.41,
"target": 0.6,
"change": 1.01
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.48,
"target": 0.85,
"change": 0.37
},
"mutagenicity"... | 5 | train | seen | COc1cccc(N2CCC(Oc3ccc(C(C)NC(C)=O)cc3)C2)n1 | bbbp+plogp+qed |
mumoinstruct:train:36e8c17b871e875b | 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> CC1CN(CCCc2ccccc2)CCC1(C)c1cccc(O)c1 </SMILES> | {"source_smiles": "CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1", "properties": {"plogp": {"source": -0.51, "target": 1.91, "change": 2.42}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.07, "target": 0.84, "change": 0.77}, "bbbp": {"source": 0.71, "target": 0.96, "change": 0.25}, "mutagenic... | bbbp+plogp+qed | CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1 | CC1CN(CCCc2ccccc2)CCC1(C)c1cccc(O)c1 | {
"plogp": {
"source": -0.51,
"target": 1.91,
"change": 2.42
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0.07,
"target": 0.84,
"change": 0.77
},
"bbbp": {
"source": 0.71,
"target": 0.96,
"change": 0.25
},
"mutagenici... | 1 | train | seen | CC1CN(CCCc2ccccc2)CCC1(C)c1cccc(O)c1 | bbbp+plogp+qed |
mumoinstruct:train:590ba2750630fc0e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC1CCCC[NH+]1CCS </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a va... | <SMILES> CCCC1CCCC[NH+]1CCS </SMILES> | {"source_smiles": "OCC1CCCC[NH+]1CCS", "properties": {"plogp": {"source": -5.23, "target": -3.6, "change": 1.63}, "qed": {"source": 0.49, "target": 0.61, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.17, "target": 0.64, "change": 0.47}, "mutagenicity": {"source": 0.06,... | bbbp+plogp+qed | OCC1CCCC[NH+]1CCS | CCCC1CCCC[NH+]1CCS | {
"plogp": {
"source": -5.23,
"target": -3.6,
"change": 1.63
},
"qed": {
"source": 0.49,
"target": 0.61,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.17,
"target": 0.64,
"change": 0.47
},
"mutagenic... | 2 | train | seen | CCCC1CCCC[NH+]1CCS | bbbp+plogp+qed |
mumoinstruct:train:5b587862f1037a1a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC[NH+](C(C)CNC(=O)C(=O)Nc2cnn(-c3ncccn3)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CCC(C)C(C)CNC(=O)C(=O)Nc1cnn(-c2ncccn2)c1 </SMILES> | {"source_smiles": "CC1CC[NH+](C(C)CNC(=O)C(=O)Nc2cnn(-c3ncccn3)c2)CC1", "properties": {"plogp": {"source": -3.17, "target": -0.89, "change": 2.28}, "qed": {"source": 0.61, "target": 0.78, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.4, "target": 0.85, "change": 0.45}, ... | bbbp+plogp+qed | CC1CC[NH+](C(C)CNC(=O)C(=O)Nc2cnn(-c3ncccn3)c2)CC1 | CCC(C)C(C)CNC(=O)C(=O)Nc1cnn(-c2ncccn2)c1 | {
"plogp": {
"source": -3.17,
"target": -0.89,
"change": 2.28
},
"qed": {
"source": 0.61,
"target": 0.78,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.4,
"target": 0.85,
"change": 0.45
},
"mutagenicity... | 2 | train | seen | CCC(C)C(C)CNC(=O)C(=O)Nc1cnn(-c2ncccn2)c1 | bbbp+plogp+qed |
mumoinstruct:train:787b230d53d58b37 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCC(O)C[NH+]1CCC(NCc2ccc(F)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CC[NH+]1CCC(NCc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "COCC(O)C[NH+]1CCC(NCc2ccc(F)cc2)CC1", "properties": {"plogp": {"source": -2.55, "target": -1.26, "change": 1.29}, "qed": {"source": 0.66, "target": 0.8, "change": 0.14}, "drd2": {"source": 0.03, "target": 0.04, "change": 0.01}, "bbbp": {"source": 0.42, "target": 0.71, "change": 0.29}, "mutagenicity":... | bbbp+plogp+qed | COCC(O)C[NH+]1CCC(NCc2ccc(F)cc2)CC1 | CC[NH+]1CCC(NCc2ccc(F)cc2)CC1 | {
"plogp": {
"source": -2.55,
"target": -1.26,
"change": 1.29
},
"qed": {
"source": 0.66,
"target": 0.8,
"change": 0.14
},
"drd2": {
"source": 0.03,
"target": 0.04,
"change": 0.01
},
"bbbp": {
"source": 0.42,
"target": 0.71,
"change": 0.29
},
"mutagenici... | 4 | train | seen | CC[NH+]1CCC(NCc2ccc(F)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:2fe988e8961b0d3d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)C(C#N)N1CCN(C(=O)C[NH+](C)C(C)CS(C)(=O)=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC(C)C(C#N)N1CCN(C(=O)C[NH+](C)C(C)C2(C)CC2)CC1 </SMILES> | {"source_smiles": "CC(C)C(C#N)N1CCN(C(=O)C[NH+](C)C(C)CS(C)(=O)=O)CC1", "properties": {"plogp": {"source": -4.25, "target": -3.09, "change": 1.16}, "qed": {"source": 0.61, "target": 0.77, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.4, "target": 0.78, "change": 0.38}, "mu... | bbbp+plogp+qed | CC(C)C(C#N)N1CCN(C(=O)C[NH+](C)C(C)CS(C)(=O)=O)CC1 | CC(C)C(C#N)N1CCN(C(=O)C[NH+](C)C(C)C2(C)CC2)CC1 | {
"plogp": {
"source": -4.25,
"target": -3.09,
"change": 1.16
},
"qed": {
"source": 0.61,
"target": 0.77,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.4,
"target": 0.78,
"change": 0.38
},
"mutagenicity": {
... | 4 | train | seen | CC(C)C(C#N)N1CCN(C(=O)C[NH+](C)C(C)C2(C)CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:5a1ce13bfe757c9c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C)S3(=O)=O)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC(=O)NCC1CN(c2ccc(-n3ccc(C#N)c3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C)S3(=O)=O)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.71, "target": -0.34, "change": 1.37}, "qed": {"source": 0.8, "target": 0.92, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.81, "change": 0.24}, "mu... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(C)S3(=O)=O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3ccc(C#N)c3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.71,
"target": -0.34,
"change": 1.37
},
"qed": {
"source": 0.8,
"target": 0.92,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.81,
"change": 0.24
},
"mutagenicity": {
... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(-n3ccc(C#N)c3)c(F)c2)C(=O)O1 | 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> Oc1ccc2c3c1OC1c4nc5ccccc5nc4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -26.47, "change": 2.56}, "qed": {"source": 0.25, "target": 0.65, "change": 0.4}, "drd2": {"source": 0.03, "target": 0.69, "change": 0.66}, "bbbp": {"source": ... | bbbp+plogp+qed | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4nc5ccccc5nc4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.03,
"target": -26.47,
"change": 2.56
},
"qed": {
"source": 0.25,
"target": 0.65,
"change": 0.4
},
"drd2": {
"source": 0.03,
"target": 0.69,
"change": 0.66
},
"bbbp": {
"source": 0.62,
"target": 0.96,
"change": 0.34
},
"mutageni... | 0 | train | seen | Oc1ccc2c3c1OC1c4nc5ccccc5nc4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+plogp+qed |
mumoinstruct:train:bc6e6e1325443101 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCN(CC(O)CN2CCC(NC(=O)c3cccc4[nH]cnc34)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> CCCN1CCC(NC(=O)c2cccc3[nH]cnc23)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCN(CC(O)CN2CCC(NC(=O)c3cccc4[nH]cnc34)CC2)CC1", "properties": {"plogp": {"source": -1.74, "target": 0.98, "change": 2.72}, "qed": {"source": 0.51, "target": 0.91, "change": 0.4}, "drd2": {"source": 0.12, "target": 0.55, "change": 0.43}, "bbbp": {"source": 0.41, "target": 0.95, "change": ... | bbbp+plogp+qed | CS(=O)(=O)N1CCN(CC(O)CN2CCC(NC(=O)c3cccc4[nH]cnc34)CC2)CC1 | CCCN1CCC(NC(=O)c2cccc3[nH]cnc23)CC1 | {
"plogp": {
"source": -1.74,
"target": 0.98,
"change": 2.72
},
"qed": {
"source": 0.51,
"target": 0.91,
"change": 0.4
},
"drd2": {
"source": 0.12,
"target": 0.55,
"change": 0.43
},
"bbbp": {
"source": 0.41,
"target": 0.95,
"change": 0.54
},
"mutagenicit... | 2 | train | seen | CCCN1CCC(NC(=O)c2cccc3[nH]cnc23)CC1 | bbbp+plogp+qed |
mumoinstruct:train:f349a17b3d5316d9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(OC3CCN(C(=O)CO)CC3)cc2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(OC3CCN(C(=O)CO)CC3)cc2)C(=O)O1", "properties": {"plogp": {"source": -0.99, "target": 0.21, "change": 1.2}, "qed": {"source": 0.73, "target": 0.88, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.96, "change": 0.45}, "muta... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(OC3CCN(C(=O)CO)CC3)cc2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1 | {
"plogp": {
"source": -0.99,
"target": 0.21,
"change": 1.2
},
"qed": {
"source": 0.73,
"target": 0.88,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.96,
"change": 0.45
},
"mutagenicity": {
... | 5 | train | seen | CC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:d4dbf4c9e505ffe9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C(=O)[O-])[NH+]1CCN(C(=O)NC2CCOC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC(C(=O)Nc1ccccc1)[NH+]1CCN(C(=O)NC2CCOC2)CC1 </SMILES> | {"source_smiles": "CC(C(=O)[O-])[NH+]1CCN(C(=O)NC2CCOC2)CC1", "properties": {"plogp": {"source": -5.91, "target": -2.86, "change": 3.05}, "qed": {"source": 0.57, "target": 0.7, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.28, "target": 0.66, "change": 0.38}, "mutagenicity... | bbbp+plogp+qed | CC(C(=O)[O-])[NH+]1CCN(C(=O)NC2CCOC2)CC1 | CC(C(=O)Nc1ccccc1)[NH+]1CCN(C(=O)NC2CCOC2)CC1 | {
"plogp": {
"source": -5.91,
"target": -2.86,
"change": 3.05
},
"qed": {
"source": 0.57,
"target": 0.7,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.28,
"target": 0.66,
"change": 0.38
},
"mutagenicity": {
... | 4 | train | seen | CC(C(=O)Nc1ccccc1)[NH+]1CCN(C(=O)NC2CCOC2)CC1 | bbbp+plogp+qed |
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