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:2e0f5a3852f2d8da | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)CC(C)CNC(=O)c1ccccc1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> CC(CNC(=O)c1ccccc1O)c1ccccc1 </SMILES> | {"source_smiles": "CC(O)CC(C)CNC(=O)c1ccccc1O", "properties": {"plogp": {"source": -0.13, "target": 1.66, "change": 1.79}, "qed": {"source": 0.73, "target": 0.88, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.72, "change": 0.24}, "mutagenicity": {"source": ... | bbbp+plogp+qed | CC(O)CC(C)CNC(=O)c1ccccc1O | CC(CNC(=O)c1ccccc1O)c1ccccc1 | {
"plogp": {
"source": -0.13,
"target": 1.66,
"change": 1.79
},
"qed": {
"source": 0.73,
"target": 0.88,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.72,
"change": 0.24
},
"mutagenicity": {
... | 1 | train | seen | CC(CNC(=O)c1ccccc1O)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:9a2960d075f5115c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]CC1CCC(C(=O)N2CCC(CO)CC2)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> [NH3+]CC1CCC(C(=O)N2CCC(c3ccccc3)CC2)O1 </SMILES> | {"source_smiles": "[NH3+]CC1CCC(C(=O)N2CCC(CO)CC2)O1", "properties": {"plogp": {"source": -3.24, "target": -1.22, "change": 2.02}, "qed": {"source": 0.67, "target": 0.91, "change": 0.24}, "drd2": {"source": 0.0, "target": 0.02, "change": 0.02}, "bbbp": {"source": 0.58, "target": 0.92, "change": 0.34}, "mutagenicity": {... | bbbp+plogp+qed | [NH3+]CC1CCC(C(=O)N2CCC(CO)CC2)O1 | [NH3+]CC1CCC(C(=O)N2CCC(c3ccccc3)CC2)O1 | {
"plogp": {
"source": -3.24,
"target": -1.22,
"change": 2.02
},
"qed": {
"source": 0.67,
"target": 0.91,
"change": 0.24
},
"drd2": {
"source": 0,
"target": 0.02,
"change": 0.02
},
"bbbp": {
"source": 0.58,
"target": 0.92,
"change": 0.34
},
"mutagenicity... | 4 | train | seen | [NH3+]CC1CCC(C(=O)N2CCC(c3ccccc3)CC2)O1 | bbbp+plogp+qed |
mumoinstruct:train:3766ff0e238f89ff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOCCO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCc4ncccc4C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOCCO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.01, "target": 1.22, "change": 1.23}, "qed": {"source": 0.34, "target": 0.45, "change": 0.11}, "drd2": {"source": 0.31, "target": 0.01, "change": -0.3}, "bbbp": {"source": 0.45, "target": 0.7, "change... | bbbp+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOCCO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCc4ncccc4C3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.01,
"target": 1.22,
"change": 1.23
},
"qed": {
"source": 0.34,
"target": 0.45,
"change": 0.11
},
"drd2": {
"source": 0.31,
"target": 0.01,
"change": -0.3
},
"bbbp": {
"source": 0.45,
"target": 0.7,
"change": 0.25
},
"mutagenicit... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCc4ncccc4C3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:e67623cd49879e8e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1CN(c2ccc(CNC(=O)c3cccnc3O)cc2F)CCN1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> Cc1ccc(C(=O)NCc2ccc(N3CCNC(=O)C3)c(F)c2)cc1 </SMILES> | {"source_smiles": "O=C1CN(c2ccc(CNC(=O)c3cccnc3O)cc2F)CCN1", "properties": {"plogp": {"source": -0.32, "target": 1.07, "change": 1.39}, "qed": {"source": 0.76, "target": 0.89, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.91, "change": 0.32}, "mutagenicity"... | bbbp+plogp+qed | O=C1CN(c2ccc(CNC(=O)c3cccnc3O)cc2F)CCN1 | Cc1ccc(C(=O)NCc2ccc(N3CCNC(=O)C3)c(F)c2)cc1 | {
"plogp": {
"source": -0.32,
"target": 1.07,
"change": 1.39
},
"qed": {
"source": 0.76,
"target": 0.89,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.91,
"change": 0.32
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(C(=O)NCc2ccc(N3CCNC(=O)C3)c(F)c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:124328d49a6fc755 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])CCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2 </SMILES> | {"source_smiles": "O=C([O-])CCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2", "properties": {"plogp": {"source": -18.55, "target": -16.64, "change": 1.91}, "qed": {"source": 0.73, "target": 0.91, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.93, "change": 0.28}, "mut... | bbbp+plogp+qed | O=C([O-])CCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2 | CCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2 | {
"plogp": {
"source": -18.55,
"target": -16.64,
"change": 1.91
},
"qed": {
"source": 0.73,
"target": 0.91,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.93,
"change": 0.28
},
"mutagenicity": {... | 0 | train | seen | CCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2 | bbbp+plogp+qed |
mumoinstruct:train:ce20c8b00576f5ba | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Sc1nnnn1-c1ccc(Cl)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> Cc1ccc(NC(=O)C(C)Sc2nnnn2-c2ccc(Cl)cc2)cc1 </SMILES> | {"source_smiles": "CC(Sc1nnnn1-c1ccc(Cl)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1", "properties": {"plogp": {"source": 0.49, "target": 1.87, "change": 1.38}, "qed": {"source": 0.56, "target": 0.69, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.82, "change": 0.26}, "mu... | bbbp+plogp+qed | CC(Sc1nnnn1-c1ccc(Cl)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 | Cc1ccc(NC(=O)C(C)Sc2nnnn2-c2ccc(Cl)cc2)cc1 | {
"plogp": {
"source": 0.49,
"target": 1.87,
"change": 1.38
},
"qed": {
"source": 0.56,
"target": 0.69,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.82,
"change": 0.26
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(NC(=O)C(C)Sc2nnnn2-c2ccc(Cl)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:447565b95567145f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1ncc(N2CCOC(CCNC(=O)C3(C)CC[NH2+]CC3)C2)cc1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCC(=O)NCCC1CN(c2cnn(C)c(=O)c2)CCO1 </SMILES> | {"source_smiles": "Cn1ncc(N2CCOC(CCNC(=O)C3(C)CC[NH2+]CC3)C2)cc1=O", "properties": {"plogp": {"source": -3.62, "target": -1.59, "change": 2.03}, "qed": {"source": 0.69, "target": 0.82, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.97, "change": 0.29}, "muta... | bbbp+plogp+qed | Cn1ncc(N2CCOC(CCNC(=O)C3(C)CC[NH2+]CC3)C2)cc1=O | CCC(=O)NCCC1CN(c2cnn(C)c(=O)c2)CCO1 | {
"plogp": {
"source": -3.62,
"target": -1.59,
"change": 2.03
},
"qed": {
"source": 0.69,
"target": 0.82,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.97,
"change": 0.29
},
"mutagenicity": {
... | 5 | train | seen | CCC(=O)NCCC1CN(c2cnn(C)c(=O)c2)CCO1 | bbbp+plogp+qed |
mumoinstruct:train:40f01b8c72c94c32 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH2+]Cc1ccc(N2CC[NH+]3CCCC3C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> c1cc(N2CC[NH+]3CCCC3C2)ccc1N1CCCCC1 </SMILES> | {"source_smiles": "C[NH2+]Cc1ccc(N2CC[NH+]3CCCC3C2)cc1", "properties": {"plogp": {"source": -4.68, "target": -1.66, "change": 3.02}, "qed": {"source": 0.72, "target": 0.88, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.48, "target": 0.69, "change": 0.21}, "mutagenicity"... | bbbp+plogp+qed | C[NH2+]Cc1ccc(N2CC[NH+]3CCCC3C2)cc1 | c1cc(N2CC[NH+]3CCCC3C2)ccc1N1CCCCC1 | {
"plogp": {
"source": -4.68,
"target": -1.66,
"change": 3.02
},
"qed": {
"source": 0.72,
"target": 0.88,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.48,
"target": 0.69,
"change": 0.21
},
"mutagenicit... | 2 | train | seen | c1cc(N2CC[NH+]3CCCC3C2)ccc1N1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:132fa9c10939ddd9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CC(C)(C)NS3(=O)=O)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CC(C)(C)NS3(=O)=O)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.68, "target": -0.41, "change": 1.27}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.36, "target": 0.83, "change": 0.47},... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CC(C)(C)NS3(=O)=O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.68,
"target": -0.41,
"change": 1.27
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.36,
"target": 0.83,
"change": 0.47
},
"mutagenicity": {
... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:c5ec21d46d62710c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)c1cn(-c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)nn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(=O)NCC1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CNC(=O)c1cn(-c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)nn1", "properties": {"plogp": {"source": -1.39, "target": -0.17, "change": 1.22}, "qed": {"source": 0.77, "target": 0.93, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.89, "change": 0.21}, "muta... | bbbp+plogp+qed | CNC(=O)c1cn(-c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)nn1 | CC(=O)NCC1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.39,
"target": -0.17,
"change": 1.22
},
"qed": {
"source": 0.77,
"target": 0.93,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.89,
"change": 0.21
},
"mutagenicity": {
... | 5 | train | seen | CC(=O)NCC1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:7511fbd4c53f1d43 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC1=C(NCCO)C(=O)c2ccccc2C1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CCC(C)(C)NC1=C(NC(C)=O)C(=O)c2ccccc2C1=O </SMILES> | {"source_smiles": "CC(=O)NC1=C(NCCO)C(=O)c2ccccc2C1=O", "properties": {"plogp": {"source": -0.76, "target": 0.55, "change": 1.31}, "qed": {"source": 0.72, "target": 0.89, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.46, "target": 0.77, "change": 0.31}, "mutagenicity": {"s... | bbbp+plogp+qed | CC(=O)NC1=C(NCCO)C(=O)c2ccccc2C1=O | CCC(C)(C)NC1=C(NC(C)=O)C(=O)c2ccccc2C1=O | {
"plogp": {
"source": -0.76,
"target": 0.55,
"change": 1.31
},
"qed": {
"source": 0.72,
"target": 0.89,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.46,
"target": 0.77,
"change": 0.31
},
"mutagenicity": {
... | 0 | train | seen | CCC(C)(C)NC1=C(NC(C)=O)C(=O)c2ccccc2C1=O | 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> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C(F)(F)F </SMILES> | {"source_smiles": "O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1", "properties": {"plogp": {"source": -1.02, "target": 0.79, "change": 1.81}, "qed": {"source": 0.64, "target": 0.78, "change": 0.14}, "drd2": {"source": 0.28, "target": 0.97, "change": 0.69}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}... | bbbp+plogp+qed | O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C(F)(F)F | {
"plogp": {
"source": -1.02,
"target": 0.79,
"change": 1.81
},
"qed": {
"source": 0.64,
"target": 0.78,
"change": 0.14
},
"drd2": {
"source": 0.28,
"target": 0.97,
"change": 0.69
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenici... | 2 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C(F)(F)F | bbbp+plogp+qed |
mumoinstruct:train:1e0dc648e4a928aa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])c1ccccc1-n1ccnn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> CC(C)NC(=O)c1ccccc1-n1ccnn1 </SMILES> | {"source_smiles": "O=C([O-])c1ccccc1-n1ccnn1", "properties": {"plogp": {"source": -1.52, "target": 0.5, "change": 2.02}, "qed": {"source": 0.64, "target": 0.87, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.86, "change": 0.22}, "mutagenicity": {"source": 0.... | bbbp+plogp+qed | O=C([O-])c1ccccc1-n1ccnn1 | CC(C)NC(=O)c1ccccc1-n1ccnn1 | {
"plogp": {
"source": -1.52,
"target": 0.5,
"change": 2.02
},
"qed": {
"source": 0.64,
"target": 0.87,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.86,
"change": 0.22
},
"mutagenicity": {
... | 4 | train | seen | CC(C)NC(=O)c1ccccc1-n1ccnn1 | bbbp+plogp+qed |
mumoinstruct:train:9e90949bc3e64ea7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C(CNC(=O)NC1CCCN(C(=O)OC(C)(C)C)C1)c1ccco1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(C)CNC(=O)NC1CCCN(C(=O)OC(C)(C)C)C1 </SMILES> | {"source_smiles": "C[NH+](C)C(CNC(=O)NC1CCCN(C(=O)OC(C)(C)C)C1)c1ccco1", "properties": {"plogp": {"source": -1.75, "target": 0.67, "change": 2.42}, "qed": {"source": 0.71, "target": 0.84, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.99, "change": 0.43}, "m... | bbbp+plogp+qed | C[NH+](C)C(CNC(=O)NC1CCCN(C(=O)OC(C)(C)C)C1)c1ccco1 | CC(C)CNC(=O)NC1CCCN(C(=O)OC(C)(C)C)C1 | {
"plogp": {
"source": -1.75,
"target": 0.67,
"change": 2.42
},
"qed": {
"source": 0.71,
"target": 0.84,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.99,
"change": 0.43
},
"mutagenicity": {
... | 5 | train | seen | CC(C)CNC(=O)NC1CCCN(C(=O)OC(C)(C)C)C1 | bbbp+plogp+qed |
mumoinstruct:train:2e7682b267975c7f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)C(CN1CCC(C)(c2cccc(O)c2)C(C)C1)NC(=O)C1(C)Cc2ccc(O)cc2CN1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CC(C)C(CN1CCC(C)(c2cccc(O)c2)C(C)C1)NC(=O)CCc1ccc(F)cc1 </SMILES> | {"source_smiles": "CC(C)C(CN1CCC(C)(c2cccc(O)c2)C(C)C1)NC(=O)C1(C)Cc2ccc(O)cc2CN1", "properties": {"plogp": {"source": -0.2, "target": 1.44, "change": 1.64}, "qed": {"source": 0.5, "target": 0.61, "change": 0.11}, "drd2": {"source": 0.13, "target": 0.58, "change": 0.45}, "bbbp": {"source": 0.68, "target": 0.89, "change... | bbbp+plogp+qed | CC(C)C(CN1CCC(C)(c2cccc(O)c2)C(C)C1)NC(=O)C1(C)Cc2ccc(O)cc2CN1 | CC(C)C(CN1CCC(C)(c2cccc(O)c2)C(C)C1)NC(=O)CCc1ccc(F)cc1 | {
"plogp": {
"source": -0.2,
"target": 1.44,
"change": 1.64
},
"qed": {
"source": 0.5,
"target": 0.61,
"change": 0.11
},
"drd2": {
"source": 0.13,
"target": 0.58,
"change": 0.45
},
"bbbp": {
"source": 0.68,
"target": 0.89,
"change": 0.21
},
"mutagenicity... | 2 | train | seen | CC(C)C(CN1CCC(C)(c2cccc(O)c2)C(C)C1)NC(=O)CCc1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:6b5c1f8660dfc60e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -7.7, "target": 0.32, "change": 8.02}, "qed": {"source": 0.58, "target": 0.9, "change": 0.32}, "drd2": {"source": 0.02, "target": 0.24, "change": 0.22}, "bbbp": {"source": 0.56, "target": 0.82, "cha... | bbbp+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC12CC3CC(CC(C3)C1)C2 | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -7.7,
"target": 0.32,
"change": 8.02
},
"qed": {
"source": 0.58,
"target": 0.9,
"change": 0.32
},
"drd2": {
"source": 0.02,
"target": 0.24,
"change": 0.22
},
"bbbp": {
"source": 0.56,
"target": 0.82,
"change": 0.26
},
"mutagenicity... | 4 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | bbbp+plogp+qed |
mumoinstruct:train:bd80377e54e75406 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCCNC(=O)c1cccs1)NC1CCC([NH+]2CCCCC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> O=C(CCCNC(=O)c1cccs1)NC1CCCCC1 </SMILES> | {"source_smiles": "O=C(CCCNC(=O)c1cccs1)NC1CCC([NH+]2CCCCC2)CC1", "properties": {"plogp": {"source": -0.76, "target": 1.67, "change": 2.43}, "qed": {"source": 0.63, "target": 0.79, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.54, "target": 0.97, "change": 0.43}, "mutag... | bbbp+plogp+qed | O=C(CCCNC(=O)c1cccs1)NC1CCC([NH+]2CCCCC2)CC1 | O=C(CCCNC(=O)c1cccs1)NC1CCCCC1 | {
"plogp": {
"source": -0.76,
"target": 1.67,
"change": 2.43
},
"qed": {
"source": 0.63,
"target": 0.79,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.54,
"target": 0.97,
"change": 0.43
},
"mutagenicity... | 1 | train | seen | O=C(CCCNC(=O)c1cccs1)NC1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:c35b19bca76a7680 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)CC1CCN(C(=O)C2CN(Cc3ccccc3)CCO2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC1CCN(C(=O)C2CN(Cc3ccccc3)CCO2)CC1O </SMILES> | {"source_smiles": "CC[NH+](CC)CC1CCN(C(=O)C2CN(Cc3ccccc3)CCO2)C1", "properties": {"plogp": {"source": -2.03, "target": -0.93, "change": 1.1}, "qed": {"source": 0.78, "target": 0.91, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.56, "target": 0.96, "change": 0.4}, "mutag... | bbbp+plogp+qed | CC[NH+](CC)CC1CCN(C(=O)C2CN(Cc3ccccc3)CCO2)C1 | CC1CCN(C(=O)C2CN(Cc3ccccc3)CCO2)CC1O | {
"plogp": {
"source": -2.03,
"target": -0.93,
"change": 1.1
},
"qed": {
"source": 0.78,
"target": 0.91,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.56,
"target": 0.96,
"change": 0.4
},
"mutagenicity"... | 5 | train | seen | CC1CCN(C(=O)C2CN(Cc3ccccc3)CCO2)CC1O | bbbp+plogp+qed |
mumoinstruct:train:1fad5382cdd9a6e1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CCCCOc1cccc(C[NH+]2CCC(CO)C2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> OCC1CC[NH+](Cc2cccc(OCc3ccccc3F)c2)C1 </SMILES> | {"source_smiles": "N#CCCCOc1cccc(C[NH+]2CCC(CO)C2)c1", "properties": {"plogp": {"source": -2.46, "target": -1.23, "change": 1.23}, "qed": {"source": 0.72, "target": 0.85, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.23, "target": 0.55, "change": 0.32}, "mutagenicity": {"s... | bbbp+plogp+qed | N#CCCCOc1cccc(C[NH+]2CCC(CO)C2)c1 | OCC1CC[NH+](Cc2cccc(OCc3ccccc3F)c2)C1 | {
"plogp": {
"source": -2.46,
"target": -1.23,
"change": 1.23
},
"qed": {
"source": 0.72,
"target": 0.85,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.23,
"target": 0.55,
"change": 0.32
},
"mutagenicity": {
... | 1 | train | seen | OCC1CC[NH+](Cc2cccc(OCc3ccccc3F)c2)C1 | bbbp+plogp+qed |
mumoinstruct:train:9c771ebfce1ebe08 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCC(=O)Nc1ccc(NC(=O)c2cc(F)c(F)cc2[N+](=O)[O-])cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> CSCc1ccc(NC(=O)c2cc(F)c(F)cc2[N+](=O)[O-])cc1 </SMILES> | {"source_smiles": "C[NH+](C)CCC(=O)Nc1ccc(NC(=O)c2cc(F)c(F)cc2[N+](=O)[O-])cc1", "properties": {"plogp": {"source": -0.15, "target": 2.4, "change": 2.55}, "qed": {"source": 0.49, "target": 0.66, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.27, "target": 0.9, "change": 0.6... | bbbp+plogp+qed | C[NH+](C)CCC(=O)Nc1ccc(NC(=O)c2cc(F)c(F)cc2[N+](=O)[O-])cc1 | CSCc1ccc(NC(=O)c2cc(F)c(F)cc2[N+](=O)[O-])cc1 | {
"plogp": {
"source": -0.15,
"target": 2.4,
"change": 2.55
},
"qed": {
"source": 0.49,
"target": 0.66,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.27,
"target": 0.9,
"change": 0.63
},
"mutagenicity": {
... | 2 | train | seen | CSCc1ccc(NC(=O)c2cc(F)c(F)cc2[N+](=O)[O-])cc1 | bbbp+plogp+qed |
mumoinstruct:train:24502efe950e7f79 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCC1[NH+]=c2ccccc2=[NH+]1)C1CC(C2CC2)N(C2CCS(=O)(=O)C2)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> O=C(NCCI)C1CC(C2CC2)N(C2CCS(=O)(=O)C2)N1 </SMILES> | {"source_smiles": "O=C(NCCC1[NH+]=c2ccccc2=[NH+]1)C1CC(C2CC2)N(C2CCS(=O)(=O)C2)N1", "properties": {"plogp": {"source": -7.23, "target": -3.0, "change": 4.23}, "qed": {"source": 0.37, "target": 0.48, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.82, "change"... | bbbp+plogp+qed | O=C(NCCC1[NH+]=c2ccccc2=[NH+]1)C1CC(C2CC2)N(C2CCS(=O)(=O)C2)N1 | O=C(NCCI)C1CC(C2CC2)N(C2CCS(=O)(=O)C2)N1 | {
"plogp": {
"source": -7.23,
"target": -3,
"change": 4.23
},
"qed": {
"source": 0.37,
"target": 0.48,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.82,
"change": 0.21
},
"mutagenicity": {
... | 1 | train | seen | O=C(NCCI)C1CC(C2CC2)N(C2CCS(=O)(=O)C2)N1 | bbbp+plogp+qed |
mumoinstruct:train:203087799e93d07d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCOc2cc(S(=O)(=O)NCc3ccc(S(N)(=O)=O)cc3)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> COc1ccc(CNS(=O)(=O)c2ccc3c(c2)N(C)CCO3)cc1 </SMILES> | {"source_smiles": "CN1CCOc2cc(S(=O)(=O)NCc3ccc(S(N)(=O)=O)cc3)ccc21", "properties": {"plogp": {"source": -0.15, "target": 1.01, "change": 1.16}, "qed": {"source": 0.76, "target": 0.9, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.82, "change": 0.33}, "mutag... | bbbp+plogp+qed | CN1CCOc2cc(S(=O)(=O)NCc3ccc(S(N)(=O)=O)cc3)ccc21 | COc1ccc(CNS(=O)(=O)c2ccc3c(c2)N(C)CCO3)cc1 | {
"plogp": {
"source": -0.15,
"target": 1.01,
"change": 1.16
},
"qed": {
"source": 0.76,
"target": 0.9,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.82,
"change": 0.33
},
"mutagenicity": {
... | 1 | train | seen | COc1ccc(CNS(=O)(=O)c2ccc3c(c2)N(C)CCO3)cc1 | bbbp+plogp+qed |
mumoinstruct:train:37c6f68b9799795e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CN(C)C1(C)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 </SMILES> | {"source_smiles": "CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC", "properties": {"plogp": {"source": -1.34, "target": 0.33, "change": 1.67}, "qed": {"source": 0.73, "target": 0.91, "change": 0.18}, "drd2": {"source": 0.1, "target": 0.03, "change": -0.07}, "bbbp": {"source": 0.22, "target": 0.59, "change": 0.37}, "mu... | bbbp+plogp+qed | CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC | CN(C)C1(C)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | {
"plogp": {
"source": -1.34,
"target": 0.33,
"change": 1.67
},
"qed": {
"source": 0.73,
"target": 0.91,
"change": 0.18
},
"drd2": {
"source": 0.1,
"target": 0.03,
"change": -0.07
},
"bbbp": {
"source": 0.22,
"target": 0.59,
"change": 0.37
},
"mutagenici... | 4 | train | seen | CN(C)C1(C)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:0019c39360a9dbd2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) a... | <SMILES> CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -22.01, "target": -20.63, "change": 1.38}, "qed": {"source": 0.25, "target": 0.74, "change": 0.49}, "drd2": {"source": 0.02, "target": 0.43, "change": 0.41}, "bbbp": {"source": 0.5, "target": ... | bbbp+plogp+qed | COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -22.01,
"target": -20.63,
"change": 1.38
},
"qed": {
"source": 0.25,
"target": 0.74,
"change": 0.49
},
"drd2": {
"source": 0.02,
"target": 0.43,
"change": 0.41
},
"bbbp": {
"source": 0.5,
"target": 0.9,
"change": 0.4
},
"mutagenici... | 5 | train | seen | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+plogp+qed |
mumoinstruct:train:3684a19674b5d5c2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C)n1-c1cccnc1-c1ccc(C(=O)NCCC[NH+]2CCCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> Cc1ccc(C)n1-c1cccnc1-c1ccc(C(=O)NC(C)C)cc1 </SMILES> | {"source_smiles": "Cc1ccc(C)n1-c1cccnc1-c1ccc(C(=O)NCCC[NH+]2CCCC2)cc1", "properties": {"plogp": {"source": 0.2, "target": 2.51, "change": 2.31}, "qed": {"source": 0.6, "target": 0.77, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.19, "target": 0.77, "change": 0.58}, "m... | bbbp+plogp+qed | Cc1ccc(C)n1-c1cccnc1-c1ccc(C(=O)NCCC[NH+]2CCCC2)cc1 | Cc1ccc(C)n1-c1cccnc1-c1ccc(C(=O)NC(C)C)cc1 | {
"plogp": {
"source": 0.2,
"target": 2.51,
"change": 2.31
},
"qed": {
"source": 0.6,
"target": 0.77,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.19,
"target": 0.77,
"change": 0.58
},
"mutagenicity": ... | 4 | train | seen | Cc1ccc(C)n1-c1cccnc1-c1ccc(C(=O)NC(C)C)cc1 | bbbp+plogp+qed |
mumoinstruct:train:49bf81ab2c35dda0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)c1nc(N2CC(CO)C(C[NH+](C)C)C2)c2c([nH+]1)CCCC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CN(C)c1nc(N2CC(CO)C(C(C)(C)C)C2)c2c([nH+]1)CCCC2 </SMILES> | {"source_smiles": "CN(C)c1nc(N2CC(CO)C(C[NH+](C)C)C2)c2c([nH+]1)CCCC2", "properties": {"plogp": {"source": -4.81, "target": -2.05, "change": 2.76}, "qed": {"source": 0.73, "target": 0.92, "change": 0.19}, "drd2": {"source": 0.02, "target": 0.02, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.97, "change": 0.38}, ... | bbbp+plogp+qed | CN(C)c1nc(N2CC(CO)C(C[NH+](C)C)C2)c2c([nH+]1)CCCC2 | CN(C)c1nc(N2CC(CO)C(C(C)(C)C)C2)c2c([nH+]1)CCCC2 | {
"plogp": {
"source": -4.81,
"target": -2.05,
"change": 2.76
},
"qed": {
"source": 0.73,
"target": 0.92,
"change": 0.19
},
"drd2": {
"source": 0.02,
"target": 0.02,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.97,
"change": 0.38
},
"mutagenicity... | 5 | train | seen | CN(C)c1nc(N2CC(CO)C(C(C)(C)C)C2)c2c([nH+]1)CCCC2 | bbbp+plogp+qed |
mumoinstruct:train:37709f244cdb213d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(S(=O)(=O)N2CCN(CC(O)CO)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CCN1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 </SMILES> | {"source_smiles": "COc1ccc(S(=O)(=O)N2CCN(CC(O)CO)CC2)cc1", "properties": {"plogp": {"source": -1.18, "target": 0.82, "change": 2.0}, "qed": {"source": 0.72, "target": 0.83, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.36, "target": 0.94, "change": 0.58}, "mutagenicity": ... | bbbp+plogp+qed | COc1ccc(S(=O)(=O)N2CCN(CC(O)CO)CC2)cc1 | CCN1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 | {
"plogp": {
"source": -1.18,
"target": 0.82,
"change": 2
},
"qed": {
"source": 0.72,
"target": 0.83,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.36,
"target": 0.94,
"change": 0.58
},
"mutagenicity": {
"... | 5 | train | seen | CCN1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:8bb55c575d9538fb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cc(-c2ccccc2)oc2cc(OCCN(CCO)CCO)cc(O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CN1CCN(CCCOc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)CC1 </SMILES> | {"source_smiles": "O=c1cc(-c2ccccc2)oc2cc(OCCN(CCO)CCO)cc(O)c12", "properties": {"plogp": {"source": 0.43, "target": 1.57, "change": 1.14}, "qed": {"source": 0.52, "target": 0.65, "change": 0.13}, "drd2": {"source": 0.05, "target": 0.45, "change": 0.4}, "bbbp": {"source": 0.39, "target": 0.9, "change": 0.51}, "mutageni... | bbbp+plogp+qed | O=c1cc(-c2ccccc2)oc2cc(OCCN(CCO)CCO)cc(O)c12 | CN1CCN(CCCOc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)CC1 | {
"plogp": {
"source": 0.43,
"target": 1.57,
"change": 1.14
},
"qed": {
"source": 0.52,
"target": 0.65,
"change": 0.13
},
"drd2": {
"source": 0.05,
"target": 0.45,
"change": 0.4
},
"bbbp": {
"source": 0.39,
"target": 0.9,
"change": 0.51
},
"mutagenicity"... | 0 | train | seen | CN1CCN(CCCOc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:23e0efa30e2e0d7a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCCNS(=O)(=O)Cc1ccc(Cl)c(Cl)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CCCNS(=O)(=O)Cc1ccc(Cl)c(Cl)c1 </SMILES> | {"source_smiles": "C[NH+](C)CCCNS(=O)(=O)Cc1ccc(Cl)c(Cl)c1", "properties": {"plogp": {"source": -1.09, "target": 1.69, "change": 2.78}, "qed": {"source": 0.73, "target": 0.9, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.43, "target": 0.87, "change": 0.44}, "mutagenicity":... | bbbp+plogp+qed | C[NH+](C)CCCNS(=O)(=O)Cc1ccc(Cl)c(Cl)c1 | CCCNS(=O)(=O)Cc1ccc(Cl)c(Cl)c1 | {
"plogp": {
"source": -1.09,
"target": 1.69,
"change": 2.78
},
"qed": {
"source": 0.73,
"target": 0.9,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.43,
"target": 0.87,
"change": 0.44
},
"mutagenicity": {
... | 2 | train | seen | CCCNS(=O)(=O)Cc1ccc(Cl)c(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:df4f77a1aefc6c1a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1cc2c(cc1Cl)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> S=C(NCCc1ccc(Cl)cc1)N1CCc2ccccc2C1 </SMILES> | {"source_smiles": "Oc1cc2c(cc1Cl)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2", "properties": {"plogp": {"source": -0.97, "target": 2.41, "change": 3.38}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.39, "target": 0.03, "change": -0.36}, "bbbp": {"source": 0.49, "target": 0.95, "change": 0.46}, "mutage... | bbbp+plogp+qed | Oc1cc2c(cc1Cl)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2 | S=C(NCCc1ccc(Cl)cc1)N1CCc2ccccc2C1 | {
"plogp": {
"source": -0.97,
"target": 2.41,
"change": 3.38
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0.39,
"target": 0.03,
"change": -0.36
},
"bbbp": {
"source": 0.49,
"target": 0.95,
"change": 0.46
},
"mutagenic... | 0 | train | seen | S=C(NCCc1ccc(Cl)cc1)N1CCc2ccccc2C1 | bbbp+plogp+qed |
mumoinstruct:train:9a43fede0104c119 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1C2CCCC1CC(NC(=O)C1CCCC[NH+]1Cc1cccnc1)C2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCC1CCCC(NC(=O)C2CCCC[NH+]2Cc2cccnc2)C1 </SMILES> | {"source_smiles": "C[NH+]1C2CCCC1CC(NC(=O)C1CCCC[NH+]1Cc1cccnc1)C2", "properties": {"plogp": {"source": -5.49, "target": -1.79, "change": 3.7}, "qed": {"source": 0.69, "target": 0.87, "change": 0.18}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.34, "target": 0.86, "change": 0.52}, "m... | bbbp+plogp+qed | C[NH+]1C2CCCC1CC(NC(=O)C1CCCC[NH+]1Cc1cccnc1)C2 | CCC1CCCC(NC(=O)C2CCCC[NH+]2Cc2cccnc2)C1 | {
"plogp": {
"source": -5.49,
"target": -1.79,
"change": 3.7
},
"qed": {
"source": 0.69,
"target": 0.87,
"change": 0.18
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.34,
"target": 0.86,
"change": 0.52
},
"mutagenic... | 2 | train | seen | CCC1CCCC(NC(=O)C2CCCC[NH+]2Cc2cccnc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:644416694ca7c90e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1ccc2nc(O)c(O)nc2c1)N1CCN(Cc2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> O=C(c1ccccc1)N1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(c1ccc2nc(O)c(O)nc2c1)N1CCN(Cc2ccccc2)CC1", "properties": {"plogp": {"source": 0.83, "target": 2.25, "change": 1.42}, "qed": {"source": 0.74, "target": 0.86, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.72, "target": 0.99, "change": 0.27}, "mutag... | bbbp+plogp+qed | O=C(c1ccc2nc(O)c(O)nc2c1)N1CCN(Cc2ccccc2)CC1 | O=C(c1ccccc1)N1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.83,
"target": 2.25,
"change": 1.42
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.72,
"target": 0.99,
"change": 0.27
},
"mutagenici... | 0 | train | seen | O=C(c1ccccc1)N1CCN(Cc2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:1b69d5bb898cd9a7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]C1CCc2[nH]c3ccc(O)cc3c2C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CN(C)C1CCc2[nH]c3ccc(O)cc3c2C1 </SMILES> | {"source_smiles": "[NH3+]C1CCc2[nH]c3ccc(O)cc3c2C1", "properties": {"plogp": {"source": -1.61, "target": 0.24, "change": 1.85}, "qed": {"source": 0.59, "target": 0.79, "change": 0.2}, "drd2": {"source": 0.45, "target": 0.95, "change": 0.5}, "bbbp": {"source": 0.64, "target": 0.96, "change": 0.32}, "mutagenicity": {"sou... | bbbp+plogp+qed | [NH3+]C1CCc2[nH]c3ccc(O)cc3c2C1 | CN(C)C1CCc2[nH]c3ccc(O)cc3c2C1 | {
"plogp": {
"source": -1.61,
"target": 0.24,
"change": 1.85
},
"qed": {
"source": 0.59,
"target": 0.79,
"change": 0.2
},
"drd2": {
"source": 0.45,
"target": 0.95,
"change": 0.5
},
"bbbp": {
"source": 0.64,
"target": 0.96,
"change": 0.32
},
"mutagenicity... | 2 | train | seen | CN(C)C1CCc2[nH]c3ccc(O)cc3c2C1 | bbbp+plogp+qed |
mumoinstruct:train:efed3e5beb3b380a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCCCC1O)C1Cc2[nH+]c[nH]c2CN1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CC1(C)CCCCC1NC(=O)C1Cc2[nH+]c[nH]c2CN1 </SMILES> | {"source_smiles": "O=C(NC1CCCCC1O)C1Cc2[nH+]c[nH]c2CN1", "properties": {"plogp": {"source": -4.09, "target": -2.95, "change": 1.14}, "qed": {"source": 0.57, "target": 0.75, "change": 0.18}, "drd2": {"source": 0.03, "target": 0.01, "change": -0.02}, "bbbp": {"source": 0.41, "target": 0.87, "change": 0.46}, "mutagenicity... | bbbp+plogp+qed | O=C(NC1CCCCC1O)C1Cc2[nH+]c[nH]c2CN1 | CC1(C)CCCCC1NC(=O)C1Cc2[nH+]c[nH]c2CN1 | {
"plogp": {
"source": -4.09,
"target": -2.95,
"change": 1.14
},
"qed": {
"source": 0.57,
"target": 0.75,
"change": 0.18
},
"drd2": {
"source": 0.03,
"target": 0.01,
"change": -0.02
},
"bbbp": {
"source": 0.41,
"target": 0.87,
"change": 0.46
},
"mutageni... | 2 | train | seen | CC1(C)CCCCC1NC(=O)C1Cc2[nH+]c[nH]c2CN1 | bbbp+plogp+qed |
mumoinstruct:train:91ec3bdbdb5e53b1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2cc(NCc3ccc(C(=O)O)cc3)nc(N)n2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CN1CCN(c2cc(NCc3ccc(Cl)c(Cl)c3)nc(N)n2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2cc(NCc3ccc(C(=O)O)cc3)nc(N)n2)CC1", "properties": {"plogp": {"source": 0.28, "target": 1.31, "change": 1.03}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.08, "change": 0.07}, "bbbp": {"source": 0.34, "target": 0.95, "change": 0.61}, "mutageni... | bbbp+plogp+qed | CN1CCN(c2cc(NCc3ccc(C(=O)O)cc3)nc(N)n2)CC1 | CN1CCN(c2cc(NCc3ccc(Cl)c(Cl)c3)nc(N)n2)CC1 | {
"plogp": {
"source": 0.28,
"target": 1.31,
"change": 1.03
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.08,
"change": 0.07
},
"bbbp": {
"source": 0.34,
"target": 0.95,
"change": 0.61
},
"mutagenicit... | 2 | train | seen | CN1CCN(c2cc(NCc3ccc(Cl)c(Cl)c3)nc(N)n2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:094e0672b2f00069 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(NC(=O)c2cccc(NC(=O)C3Cc4ccccc4O3)c2)c(=O)n(-c2ccccc2)n1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> Cc1c(NC(=O)c2cccc(NC(=O)CC3CCCC3)c2)c(=O)n(-c2ccccc2)n1C </SMILES> | {"source_smiles": "Cc1c(NC(=O)c2cccc(NC(=O)C3Cc4ccccc4O3)c2)c(=O)n(-c2ccccc2)n1C", "properties": {"plogp": {"source": 1.36, "target": 2.44, "change": 1.08}, "qed": {"source": 0.47, "target": 0.61, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.52, "target": 0.84, "change": ... | bbbp+plogp+qed | Cc1c(NC(=O)c2cccc(NC(=O)C3Cc4ccccc4O3)c2)c(=O)n(-c2ccccc2)n1C | Cc1c(NC(=O)c2cccc(NC(=O)CC3CCCC3)c2)c(=O)n(-c2ccccc2)n1C | {
"plogp": {
"source": 1.36,
"target": 2.44,
"change": 1.08
},
"qed": {
"source": 0.47,
"target": 0.61,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.52,
"target": 0.84,
"change": 0.32
},
"mutagenicity": {
... | 1 | train | seen | Cc1c(NC(=O)c2cccc(NC(=O)CC3CCCC3)c2)c(=O)n(-c2ccccc2)n1C | bbbp+plogp+qed |
mumoinstruct:train:f9e65d62aa859dd3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)Nc1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> O=C(CCN1CCN(c2ccccn2)CC1)Nc1c(Cl)cccc1Cl </SMILES> | {"source_smiles": "CNC(=O)Nc1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1", "properties": {"plogp": {"source": 1.09, "target": 2.18, "change": 1.09}, "qed": {"source": 0.71, "target": 0.86, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.17, "change": 0.16}, "bbbp": {"source": 0.71, "target": 0.97, "change": 0.26}, "mutage... | bbbp+plogp+qed | CNC(=O)Nc1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1 | O=C(CCN1CCN(c2ccccn2)CC1)Nc1c(Cl)cccc1Cl | {
"plogp": {
"source": 1.09,
"target": 2.18,
"change": 1.09
},
"qed": {
"source": 0.71,
"target": 0.86,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.17,
"change": 0.16
},
"bbbp": {
"source": 0.71,
"target": 0.97,
"change": 0.26
},
"mutagenicit... | 2 | train | seen | O=C(CCN1CCN(c2ccccn2)CC1)Nc1c(Cl)cccc1Cl | bbbp+plogp+qed |
mumoinstruct:train:7145219cfe4d204f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N", "properties": {"plogp": {"source": -1.56, "target": 1.2, "change": 2.76}, "qed": {"source": 0.75, "target": 0.88, "change": 0.13}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.3, "target": 0.7, "change": 0.4}, "mutageni... | bbbp+plogp+qed | NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -1.56,
"target": 1.2,
"change": 2.76
},
"qed": {
"source": 0.75,
"target": 0.88,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.3,
"target": 0.7,
"change": 0.4
},
"mutagenicity":... | 5 | train | seen | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:1fc5dcde4ab271e5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(NCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCOCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> COc1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 </SMILES> | {"source_smiles": "O=S(=O)(NCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCOCC2)c1", "properties": {"plogp": {"source": 0.06, "target": 1.14, "change": 1.08}, "qed": {"source": 0.71, "target": 0.91, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.89, "change": 0.33}, "m... | bbbp+plogp+qed | O=S(=O)(NCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCOCC2)c1 | COc1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 | {
"plogp": {
"source": 0.06,
"target": 1.14,
"change": 1.08
},
"qed": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.89,
"change": 0.33
},
"mutagenicity": {
... | 1 | train | seen | COc1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 | bbbp+plogp+qed |
mumoinstruct:train:b5ee52eae58d4b06 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(NCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCOCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> O=S(=O)(NCc1ccc2c(c1)OCO2)c1cccc(F)c1 </SMILES> | {"source_smiles": "O=S(=O)(NCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCOCC2)c1", "properties": {"plogp": {"source": 0.06, "target": 1.21, "change": 1.15}, "qed": {"source": 0.71, "target": 0.94, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.96, "change": 0.4}, "m... | bbbp+plogp+qed | O=S(=O)(NCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCOCC2)c1 | O=S(=O)(NCc1ccc2c(c1)OCO2)c1cccc(F)c1 | {
"plogp": {
"source": 0.06,
"target": 1.21,
"change": 1.15
},
"qed": {
"source": 0.71,
"target": 0.94,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.96,
"change": 0.4
},
"mutagenicity": {
... | 5 | train | seen | O=S(=O)(NCc1ccc2c(c1)OCO2)c1cccc(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:d1a8441caa0876e1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCCC[NH+]1CCCC1)NCC1CCCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> O=C(NCCCCSC1CCCC1)NCC1CCCO1 </SMILES> | {"source_smiles": "O=C(NCCCC[NH+]1CCCC1)NCC1CCCO1", "properties": {"plogp": {"source": -2.87, "target": 0.75, "change": 3.62}, "qed": {"source": 0.57, "target": 0.68, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.51, "target": 0.99, "change": 0.48}, "mutagenicity": {"so... | bbbp+plogp+qed | O=C(NCCCC[NH+]1CCCC1)NCC1CCCO1 | O=C(NCCCCSC1CCCC1)NCC1CCCO1 | {
"plogp": {
"source": -2.87,
"target": 0.75,
"change": 3.62
},
"qed": {
"source": 0.57,
"target": 0.68,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.51,
"target": 0.99,
"change": 0.48
},
"mutagenicity... | 5 | train | seen | O=C(NCCCCSC1CCCC1)NCC1CCCO1 | bbbp+plogp+qed |
mumoinstruct:train:326e35a7213c1119 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCS(=O)(=O)CC(=O)NCC1CC(O)C[NH+]1Cc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> O=C(COc1ccccc1)NCC1CC(O)C[NH+]1Cc1ccccc1 </SMILES> | {"source_smiles": "CCS(=O)(=O)CC(=O)NCC1CC(O)C[NH+]1Cc1ccccc1", "properties": {"plogp": {"source": -4.09, "target": -2.29, "change": 1.8}, "qed": {"source": 0.58, "target": 0.68, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.11, "target": 0.34, "change": 0.23}, "mutagenicit... | bbbp+plogp+qed | CCS(=O)(=O)CC(=O)NCC1CC(O)C[NH+]1Cc1ccccc1 | O=C(COc1ccccc1)NCC1CC(O)C[NH+]1Cc1ccccc1 | {
"plogp": {
"source": -4.09,
"target": -2.29,
"change": 1.8
},
"qed": {
"source": 0.58,
"target": 0.68,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.11,
"target": 0.34,
"change": 0.23
},
"mutagenicity": {
... | 4 | train | seen | O=C(COc1ccccc1)NCC1CC(O)C[NH+]1Cc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:3d996f026619c3b9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1cnc2cc(C(=O)[O-])[nH]c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CCCNC(=O)c1cc2ncc(C#N)cc2[nH]1 </SMILES> | {"source_smiles": "N#Cc1cnc2cc(C(=O)[O-])[nH]c2c1", "properties": {"plogp": {"source": -1.82, "target": 0.32, "change": 2.14}, "qed": {"source": 0.67, "target": 0.84, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.14, "target": 0.57, "change": 0.43}, "mutagenicity": {"sourc... | bbbp+plogp+qed | N#Cc1cnc2cc(C(=O)[O-])[nH]c2c1 | CCCNC(=O)c1cc2ncc(C#N)cc2[nH]1 | {
"plogp": {
"source": -1.82,
"target": 0.32,
"change": 2.14
},
"qed": {
"source": 0.67,
"target": 0.84,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.14,
"target": 0.57,
"change": 0.43
},
"mutagenicity": {
... | 5 | train | seen | CCCNC(=O)c1cc2ncc(C#N)cc2[nH]1 | bbbp+plogp+qed |
mumoinstruct:train:a7c9b5479cf70635 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1cncc(OCC2CCN2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain ... | <SMILES> Fc1ccc(C#Cc2cncc(OCC3CCN3)c2)cc1 </SMILES> | {"source_smiles": "N#Cc1cncc(OCC2CCN2)c1", "properties": {"plogp": {"source": -1.07, "target": 0.25, "change": 1.32}, "qed": {"source": 0.76, "target": 0.88, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.1, "change": 0.09}, "bbbp": {"source": 0.67, "target": 0.89, "change": 0.22}, "mutagenicity": {"source": 0.1... | bbbp+plogp+qed | N#Cc1cncc(OCC2CCN2)c1 | Fc1ccc(C#Cc2cncc(OCC3CCN3)c2)cc1 | {
"plogp": {
"source": -1.07,
"target": 0.25,
"change": 1.32
},
"qed": {
"source": 0.76,
"target": 0.88,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.1,
"change": 0.09
},
"bbbp": {
"source": 0.67,
"target": 0.89,
"change": 0.22
},
"mutagenicit... | 5 | train | seen | Fc1ccc(C#Cc2cncc(OCC3CCN3)c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:7145219cfe4d204f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC(N)C1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 </SMILES> | {"source_smiles": "NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N", "properties": {"plogp": {"source": -1.56, "target": -0.2, "change": 1.36}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.03, "target": 0.02, "change": -0.01}, "bbbp": {"source": 0.3, "target": 0.52, "change": 0.22}, "muta... | bbbp+plogp+qed | NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N | CC(N)C1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | {
"plogp": {
"source": -1.56,
"target": -0.2,
"change": 1.36
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0.03,
"target": 0.02,
"change": -0.01
},
"bbbp": {
"source": 0.3,
"target": 0.52,
"change": 0.22
},
"mutagenici... | 5 | train | seen | CC(N)C1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:c029c64812ebd66f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCNC(=O)c1cccc(OC2CCN(Cc3ccccc3OCCO)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COCCNC(=O)c1cccc(OC2CCN(Cc3ccc(Cl)c(F)c3)CC2)c1 </SMILES> | {"source_smiles": "COCCNC(=O)c1cccc(OC2CCN(Cc3ccccc3OCCO)CC2)c1", "properties": {"plogp": {"source": 1.21, "target": 2.27, "change": 1.06}, "qed": {"source": 0.54, "target": 0.66, "change": 0.12}, "drd2": {"source": 0.06, "target": 0.81, "change": 0.75}, "bbbp": {"source": 0.73, "target": 0.97, "change": 0.24}, "mutage... | bbbp+plogp+qed | COCCNC(=O)c1cccc(OC2CCN(Cc3ccccc3OCCO)CC2)c1 | COCCNC(=O)c1cccc(OC2CCN(Cc3ccc(Cl)c(F)c3)CC2)c1 | {
"plogp": {
"source": 1.21,
"target": 2.27,
"change": 1.06
},
"qed": {
"source": 0.54,
"target": 0.66,
"change": 0.12
},
"drd2": {
"source": 0.06,
"target": 0.81,
"change": 0.75
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagenicit... | 1 | train | seen | COCCNC(=O)c1cccc(OC2CCN(Cc3ccc(Cl)c(F)c3)CC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:90e01a08056f3cec | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CC(O)CNC(=O)CNC(=O)c1ccco1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CC(C)c1ccc(C(O)CNC(=O)CNC(=O)c2ccco2)cc1 </SMILES> | {"source_smiles": "C[NH+](C)CC(O)CNC(=O)CNC(=O)c1ccco1", "properties": {"plogp": {"source": -3.9, "target": 0.48, "change": 4.38}, "qed": {"source": 0.45, "target": 0.72, "change": 0.27}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.07, "target": 0.45, "change": 0.38}, "mutagenicity": {"s... | bbbp+plogp+qed | C[NH+](C)CC(O)CNC(=O)CNC(=O)c1ccco1 | CC(C)c1ccc(C(O)CNC(=O)CNC(=O)c2ccco2)cc1 | {
"plogp": {
"source": -3.9,
"target": 0.48,
"change": 4.38
},
"qed": {
"source": 0.45,
"target": 0.72,
"change": 0.27
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.07,
"target": 0.45,
"change": 0.38
},
"mutagenicity": {
... | 0 | train | seen | CC(C)c1ccc(C(O)CNC(=O)CNC(=O)c2ccco2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:52aafc14673d5457 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CNS(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(C)(C)NS(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1 </SMILES> | {"source_smiles": "O=C(CNS(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1)N1CCOCC1", "properties": {"plogp": {"source": -0.94, "target": 0.61, "change": 1.55}, "qed": {"source": 0.7, "target": 0.91, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.82, "change": 0.24}, "mutage... | bbbp+plogp+qed | O=C(CNS(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1)N1CCOCC1 | CC(C)(C)NS(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1 | {
"plogp": {
"source": -0.94,
"target": 0.61,
"change": 1.55
},
"qed": {
"source": 0.7,
"target": 0.91,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.82,
"change": 0.24
},
"mutagenicity": {
... | 1 | train | seen | CC(C)(C)NS(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:3f3142f0ab928f56 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)Cc1ccccc1CNC(=O)NCC1CCCC1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> COc1ccccc1CNC(=O)NCC1CCCC1O </SMILES> | {"source_smiles": "C[NH+](C)Cc1ccccc1CNC(=O)NCC1CCCC1O", "properties": {"plogp": {"source": -2.2, "target": 0.03, "change": 2.23}, "qed": {"source": 0.61, "target": 0.77, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.49, "target": 0.97, "change": 0.48}, "mutagenicity": ... | bbbp+plogp+qed | C[NH+](C)Cc1ccccc1CNC(=O)NCC1CCCC1O | COc1ccccc1CNC(=O)NCC1CCCC1O | {
"plogp": {
"source": -2.2,
"target": 0.03,
"change": 2.23
},
"qed": {
"source": 0.61,
"target": 0.77,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.49,
"target": 0.97,
"change": 0.48
},
"mutagenicity"... | 4 | train | seen | COc1ccccc1CNC(=O)NCC1CCCC1O | bbbp+plogp+qed |
mumoinstruct:train:eaffc471dac03e88 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "O=C(O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": 0.37, "target": 1.39, "change": 1.02}, "qed": {"source": 0.49, "target": 0.7, "change": 0.21}, "drd2": {"source": 0.49, "target": 0.85, "change": 0.36}, "bbbp": {"source": 0.3, "target": 0.54, "change": 0.24}, "mutagenicity": ... | bbbp+plogp+qed | O=C(O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | {
"plogp": {
"source": 0.37,
"target": 1.39,
"change": 1.02
},
"qed": {
"source": 0.49,
"target": 0.7,
"change": 0.21
},
"drd2": {
"source": 0.49,
"target": 0.85,
"change": 0.36
},
"bbbp": {
"source": 0.3,
"target": 0.54,
"change": 0.24
},
"mutagenicity"... | 4 | train | seen | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:22e34f2c000d8391 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCOCC3)nc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)nc2)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCOCC3)nc2)cc1", "properties": {"plogp": {"source": 0.3, "target": 1.7, "change": 1.4}, "qed": {"source": 0.83, "target": 0.95, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.91, "change": 0.31}, "mutagenicity"... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCOCC3)nc2)cc1 | Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)nc2)cc1 | {
"plogp": {
"source": 0.3,
"target": 1.7,
"change": 1.4
},
"qed": {
"source": 0.83,
"target": 0.95,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.91,
"change": 0.31
},
"mutagenicity": {
"so... | 1 | train | seen | Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)nc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:2fa56f1325b934bc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(F)cc(CNC(=O)C(=O)Nc2cc(C[NH+](C)C)ccc2C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> COc1cc(F)cc(CNC(=O)C(=O)Nc2cc(C)ccc2Cl)c1 </SMILES> | {"source_smiles": "COc1cc(F)cc(CNC(=O)C(=O)Nc2cc(C[NH+](C)C)ccc2C)c1", "properties": {"plogp": {"source": -0.63, "target": 1.87, "change": 2.5}, "qed": {"source": 0.66, "target": 0.83, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.29, "target": 0.83, "change": 0.54}, "muta... | bbbp+plogp+qed | COc1cc(F)cc(CNC(=O)C(=O)Nc2cc(C[NH+](C)C)ccc2C)c1 | COc1cc(F)cc(CNC(=O)C(=O)Nc2cc(C)ccc2Cl)c1 | {
"plogp": {
"source": -0.63,
"target": 1.87,
"change": 2.5
},
"qed": {
"source": 0.66,
"target": 0.83,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.29,
"target": 0.83,
"change": 0.54
},
"mutagenicity": {
... | 4 | train | seen | COc1cc(F)cc(CNC(=O)C(=O)Nc2cc(C)ccc2Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:9bcc446b89091b5b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CCOCCOCCOCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CCCCC2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CCOCCOCCOCC2)cc1", "properties": {"plogp": {"source": -21.62, "target": 1.11, "change": 22.73}, "qed": {"source": 0.72, "target": 0.86, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.53, "target": 0.85, "change": 0.32},... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CCOCCOCCOCC2)cc1 | Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CCCCC2)cc1 | {
"plogp": {
"source": -21.62,
"target": 1.11,
"change": 22.73
},
"qed": {
"source": 0.72,
"target": 0.86,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.53,
"target": 0.85,
"change": 0.32
},
"mutagenici... | 0 | train | seen | Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CCCCC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:ca5fbab9ee20ee57 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N(C)C4CCOCC4)n3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3cc(C(F)(F)F)ccn3)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N(C)C4CCOCC4)n3)C2)cc1", "properties": {"plogp": {"source": 0.07, "target": 1.19, "change": 1.12}, "qed": {"source": 0.71, "target": 0.84, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.65, "target": 0.91, "change": 0.26}... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N(C)C4CCOCC4)n3)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3cc(C(F)(F)F)ccn3)C2)cc1 | {
"plogp": {
"source": 0.07,
"target": 1.19,
"change": 1.12
},
"qed": {
"source": 0.71,
"target": 0.84,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.65,
"target": 0.91,
"change": 0.26
},
"mutagenicity"... | 2 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3cc(C(F)(F)F)ccn3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:e55b2b75a76e850b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)CCN1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC1CCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)CC1 </SMILES> | {"source_smiles": "CC1CCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)CCN1", "properties": {"plogp": {"source": -3.34, "target": 1.67, "change": 5.01}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.89, "change": 0.28}, "mutag... | bbbp+plogp+qed | CC1CCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)CCN1 | CC1CCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)CC1 | {
"plogp": {
"source": -3.34,
"target": 1.67,
"change": 5.01
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.89,
"change": 0.28
},
"mutagenicity": {
... | 0 | train | seen | CC1CCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:33545a9e9eab5aa5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH2+]CC(O)C1CCCc2cccnc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> OC(CSc1ccc(F)cc1)C1CCCc2cccnc21 </SMILES> | {"source_smiles": "C[NH2+]CC(O)C1CCCc2cccnc21", "properties": {"plogp": {"source": -3.02, "target": 0.88, "change": 3.9}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.13, "target": 0.01, "change": -0.12}, "bbbp": {"source": 0.48, "target": 0.97, "change": 0.49}, "mutagenicity": {"source... | bbbp+plogp+qed | C[NH2+]CC(O)C1CCCc2cccnc21 | OC(CSc1ccc(F)cc1)C1CCCc2cccnc21 | {
"plogp": {
"source": -3.02,
"target": 0.88,
"change": 3.9
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0.13,
"target": 0.01,
"change": -0.12
},
"bbbp": {
"source": 0.48,
"target": 0.97,
"change": 0.49
},
"mutagenici... | 5 | train | seen | OC(CSc1ccc(F)cc1)C1CCCc2cccnc21 | bbbp+plogp+qed |
mumoinstruct:train:9ef8d308aa417c3b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1nncc1C[NH+]1CCC2(CCC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> CCCC1(C)CCC[NH+](Cc2cnnn2C)C1 </SMILES> | {"source_smiles": "Cn1nncc1C[NH+]1CCC2(CCC2)C1", "properties": {"plogp": {"source": -4.57, "target": -3.5, "change": 1.07}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.02, "change": 0.0}, "bbbp": {"source": 0.52, "target": 0.83, "change": 0.31}, "mutagenicity": {"source... | bbbp+plogp+qed | Cn1nncc1C[NH+]1CCC2(CCC2)C1 | CCCC1(C)CCC[NH+](Cc2cnnn2C)C1 | {
"plogp": {
"source": -4.57,
"target": -3.5,
"change": 1.07
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.02,
"change": 0
},
"bbbp": {
"source": 0.52,
"target": 0.83,
"change": 0.31
},
"mutagenicity"... | 4 | train | seen | CCCC1(C)CCC[NH+](Cc2cnnn2C)C1 | bbbp+plogp+qed |
mumoinstruct:train:adddb3be6e1e50fd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CC[NH+]1CCCC1)CC(=O)Nc1cccnc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> Cc1ccc(CCN(C)CC(=O)Nc2cccnc2)cc1 </SMILES> | {"source_smiles": "CN(CC[NH+]1CCCC1)CC(=O)Nc1cccnc1", "properties": {"plogp": {"source": -2.44, "target": 1.66, "change": 4.1}, "qed": {"source": 0.74, "target": 0.89, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.54, "target": 0.96, "change": 0.42}, "mutagenicity": {"... | bbbp+plogp+qed | CN(CC[NH+]1CCCC1)CC(=O)Nc1cccnc1 | Cc1ccc(CCN(C)CC(=O)Nc2cccnc2)cc1 | {
"plogp": {
"source": -2.44,
"target": 1.66,
"change": 4.1
},
"qed": {
"source": 0.74,
"target": 0.89,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.54,
"target": 0.96,
"change": 0.42
},
"mutagenici... | 5 | train | seen | Cc1ccc(CCN(C)CC(=O)Nc2cccnc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:82e21b9e72ed4639 | 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(Nc1ccccc1)N1CCN(c2ccc(C(F)(F)F)cn2)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": 0.99, "change": 0.24}, "... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 | O=C(Nc1ccccc1)N1CCN(c2ccc(C(F)(F)F)cn2)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": 0.99,
"change": 0.24
},
"mutagenicity": {
... | 2 | train | seen | O=C(Nc1ccccc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:fa59ee1833193345 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(N2CCN(CC(=O)NN3CC[NH+](C)CC3)C2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> C=CCNC(=O)CN1CCN(c2ccc(OC)cc2)C1=O </SMILES> | {"source_smiles": "COc1ccc(N2CCN(CC(=O)NN3CC[NH+](C)CC3)C2=O)cc1", "properties": {"plogp": {"source": -2.73, "target": 0.37, "change": 3.1}, "qed": {"source": 0.7, "target": 0.8, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.25, "target": 0.97, "change": 0.72}, "mutagenicit... | bbbp+plogp+qed | COc1ccc(N2CCN(CC(=O)NN3CC[NH+](C)CC3)C2=O)cc1 | C=CCNC(=O)CN1CCN(c2ccc(OC)cc2)C1=O | {
"plogp": {
"source": -2.73,
"target": 0.37,
"change": 3.1
},
"qed": {
"source": 0.7,
"target": 0.8,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.25,
"target": 0.97,
"change": 0.72
},
"mutagenicity": {
"s... | 4 | train | seen | C=CCNC(=O)CN1CCN(c2ccc(OC)cc2)C1=O | bbbp+plogp+qed |
mumoinstruct:train:4eddd6007fba3349 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)c1nc(C(=O)NCCC[NH+]2CCCCC2C)n[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CC(C)c1nc(C(=O)NCCC2CCCCC2)n[nH]1 </SMILES> | {"source_smiles": "CC(C)c1nc(C(=O)NCCC[NH+]2CCCCC2C)n[nH]1", "properties": {"plogp": {"source": -3.13, "target": 0.87, "change": 4.0}, "qed": {"source": 0.67, "target": 0.86, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.44, "target": 0.93, "change": 0.49}, "mutagenicit... | bbbp+plogp+qed | CC(C)c1nc(C(=O)NCCC[NH+]2CCCCC2C)n[nH]1 | CC(C)c1nc(C(=O)NCCC2CCCCC2)n[nH]1 | {
"plogp": {
"source": -3.13,
"target": 0.87,
"change": 4
},
"qed": {
"source": 0.67,
"target": 0.86,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.44,
"target": 0.93,
"change": 0.49
},
"mutagenicity": ... | 5 | train | seen | CC(C)c1nc(C(=O)NCCC2CCCCC2)n[nH]1 | bbbp+plogp+qed |
mumoinstruct:train:4c8e2ac8d2156485 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCN(c2ccc3nnc(CCC(=O)NCC[NH+]4CCCC4)n3n2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCCNC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12 </SMILES> | {"source_smiles": "CC1CCN(c2ccc3nnc(CCC(=O)NCC[NH+]4CCCC4)n3n2)CC1", "properties": {"plogp": {"source": -2.11, "target": 0.5, "change": 2.61}, "qed": {"source": 0.71, "target": 0.87, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.59, "target": 0.99, "change": 0.4}, "muta... | bbbp+plogp+qed | CC1CCN(c2ccc3nnc(CCC(=O)NCC[NH+]4CCCC4)n3n2)CC1 | CCCNC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12 | {
"plogp": {
"source": -2.11,
"target": 0.5,
"change": 2.61
},
"qed": {
"source": 0.71,
"target": 0.87,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.59,
"target": 0.99,
"change": 0.4
},
"mutagenicity":... | 5 | train | seen | CCCNC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12 | bbbp+plogp+qed |
mumoinstruct:train:123531cf6285100c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccco5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.39, "target": 3.09, "change": 1.7}, "qed": {"source": 0.32, "target": 0.48, "change": 0.16}, "drd2": {"source": 0.17, "target": 0.78, "change": 0.61}, "bbbp": {"source": 0.51, "target":... | bbbp+plogp+qed | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccco5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.39,
"target": 3.09,
"change": 1.7
},
"qed": {
"source": 0.32,
"target": 0.48,
"change": 0.16
},
"drd2": {
"source": 0.17,
"target": 0.78,
"change": 0.61
},
"bbbp": {
"source": 0.51,
"target": 0.84,
"change": 0.33
},
"mutagenicity... | 0 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccco5)CC4)cccc3[nH]2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:802688e6fd46ddde | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCN1C(=O)c2ccccc2C(C(=O)NC2[NH+]=c3ccccc3=[NH+]2)C12CCCC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> COCCN1C(=O)c2ccccc2C(C(=O)N2CCSCC2)C12CCCC2 </SMILES> | {"source_smiles": "COCCN1C(=O)c2ccccc2C(C(=O)NC2[NH+]=c3ccccc3=[NH+]2)C12CCCC2", "properties": {"plogp": {"source": -5.1, "target": -0.38, "change": 4.72}, "qed": {"source": 0.51, "target": 0.8, "change": 0.29}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.68, "target": 0.98, "change":... | bbbp+plogp+qed | COCCN1C(=O)c2ccccc2C(C(=O)NC2[NH+]=c3ccccc3=[NH+]2)C12CCCC2 | COCCN1C(=O)c2ccccc2C(C(=O)N2CCSCC2)C12CCCC2 | {
"plogp": {
"source": -5.1,
"target": -0.38,
"change": 4.72
},
"qed": {
"source": 0.51,
"target": 0.8,
"change": 0.29
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.68,
"target": 0.98,
"change": 0.3
},
"mutagenicity":... | 4 | train | seen | COCCN1C(=O)c2ccccc2C(C(=O)N2CCSCC2)C12CCCC2 | bbbp+plogp+qed |
mumoinstruct:train:9364a0c6a0ccd2a0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C[NH+]2CCCC2CN1C1(C[NH3+])CC[NH+](C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CCC1CCCC(C[NH3+])(N2CC3CCC[NH+]3CC2C)C1 </SMILES> | {"source_smiles": "CC1C[NH+]2CCCC2CN1C1(C[NH3+])CC[NH+](C)CC1", "properties": {"plogp": {"source": -8.28, "target": -4.73, "change": 3.55}, "qed": {"source": 0.49, "target": 0.77, "change": 0.28}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.79, "change": 0.41}, "mutagen... | bbbp+plogp+qed | CC1C[NH+]2CCCC2CN1C1(C[NH3+])CC[NH+](C)CC1 | CCC1CCCC(C[NH3+])(N2CC3CCC[NH+]3CC2C)C1 | {
"plogp": {
"source": -8.28,
"target": -4.73,
"change": 3.55
},
"qed": {
"source": 0.49,
"target": 0.77,
"change": 0.28
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.79,
"change": 0.41
},
"mutagenicity... | 2 | train | seen | CCC1CCCC(C[NH3+])(N2CC3CCC[NH+]3CC2C)C1 | bbbp+plogp+qed |
mumoinstruct:train:b35a6cce04ec52a2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCC(O)C[NH+]1CCC(NC(=O)C2SCCc3sccc32)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCCC[NH+]1CCC(NC(=O)C2SCCc3sccc32)CC1 </SMILES> | {"source_smiles": "COCC(O)C[NH+]1CCC(NC(=O)C2SCCc3sccc32)CC1", "properties": {"plogp": {"source": -3.53, "target": -1.95, "change": 1.58}, "qed": {"source": 0.67, "target": 0.86, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.03, "change": 0.02}, "bbbp": {"source": 0.28, "target": 0.73, "change": 0.45}, "mutagen... | bbbp+plogp+qed | COCC(O)C[NH+]1CCC(NC(=O)C2SCCc3sccc32)CC1 | CCCC[NH+]1CCC(NC(=O)C2SCCc3sccc32)CC1 | {
"plogp": {
"source": -3.53,
"target": -1.95,
"change": 1.58
},
"qed": {
"source": 0.67,
"target": 0.86,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0.03,
"change": 0.02
},
"bbbp": {
"source": 0.28,
"target": 0.73,
"change": 0.45
},
"mutagenic... | 5 | train | seen | CCCC[NH+]1CCC(NC(=O)C2SCCc3sccc32)CC1 | bbbp+plogp+qed |
mumoinstruct:train:8970976d5ff16aaa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1CCC(N2C(=O)c3ccc(C(=O)O)cc3C2=O)C(=O)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> O=C1CCC(N2C(=O)c3ccc(-c4ccccc4)cc3C2=O)C(=O)N1 </SMILES> | {"source_smiles": "O=C1CCC(N2C(=O)c3ccc(C(=O)O)cc3C2=O)C(=O)N1", "properties": {"plogp": {"source": -1.32, "target": 0.2, "change": 1.52}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.45, "target": 0.91, "change": 0.46}, "mutagenici... | bbbp+plogp+qed | O=C1CCC(N2C(=O)c3ccc(C(=O)O)cc3C2=O)C(=O)N1 | O=C1CCC(N2C(=O)c3ccc(-c4ccccc4)cc3C2=O)C(=O)N1 | {
"plogp": {
"source": -1.32,
"target": 0.2,
"change": 1.52
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.45,
"target": 0.91,
"change": 0.46
},
"mutagenicity": {
... | 1 | train | seen | O=C1CCC(N2C(=O)c3ccc(-c4ccccc4)cc3C2=O)C(=O)N1 | bbbp+plogp+qed |
mumoinstruct:train:1f404f1229e18ba7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cccc(C(=O)NC(Cc2ccccc2)C(=O)O)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> O=C(NC(Cc1ccccc1)C(=O)O)c1ccccc1 </SMILES> | {"source_smiles": "O=C(O)c1cccc(C(=O)NC(Cc2ccccc2)C(=O)O)n1", "properties": {"plogp": {"source": 0.19, "target": 1.38, "change": 1.19}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.37, "target": 0.61, "change": 0.24}, "mutagenicity"... | bbbp+plogp+qed | O=C(O)c1cccc(C(=O)NC(Cc2ccccc2)C(=O)O)n1 | O=C(NC(Cc1ccccc1)C(=O)O)c1ccccc1 | {
"plogp": {
"source": 0.19,
"target": 1.38,
"change": 1.19
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.37,
"target": 0.61,
"change": 0.24
},
"mutagenicity": {
... | 0 | train | seen | O=C(NC(Cc1ccccc1)C(=O)O)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:7575bf6563d1a082 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)CC(NC(=O)c1ccncc1)C(=O)NC1CCN(Cc2ccc(OCCCN(C)C)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> CN(C)CCCOc1ccc(CN2CCC(NC(=O)c3ccc(C(F)(F)F)cc3)C2)cc1 </SMILES> | {"source_smiles": "CC(C)CC(NC(=O)c1ccncc1)C(=O)NC1CCN(Cc2ccc(OCCCN(C)C)cc2)C1", "properties": {"plogp": {"source": 0.49, "target": 1.84, "change": 1.35}, "qed": {"source": 0.42, "target": 0.59, "change": 0.17}, "drd2": {"source": 0.08, "target": 0.36, "change": 0.28}, "bbbp": {"source": 0.36, "target": 0.91, "change": ... | bbbp+plogp+qed | CC(C)CC(NC(=O)c1ccncc1)C(=O)NC1CCN(Cc2ccc(OCCCN(C)C)cc2)C1 | CN(C)CCCOc1ccc(CN2CCC(NC(=O)c3ccc(C(F)(F)F)cc3)C2)cc1 | {
"plogp": {
"source": 0.49,
"target": 1.84,
"change": 1.35
},
"qed": {
"source": 0.42,
"target": 0.59,
"change": 0.17
},
"drd2": {
"source": 0.08,
"target": 0.36,
"change": 0.28
},
"bbbp": {
"source": 0.36,
"target": 0.91,
"change": 0.55
},
"mutagenicit... | 4 | train | seen | CN(C)CCCOc1ccc(CN2CCC(NC(=O)c3ccc(C(F)(F)F)cc3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:abbdf67934e2605a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)NCC(O)c2ccc(Cl)cc2Cl)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> O=C(NCC(O)c1ccc(Cl)cc1Cl)NC1CCCC1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)NCC(O)c2ccc(Cl)cc2Cl)C1", "properties": {"plogp": {"source": -1.88, "target": 1.38, "change": 3.26}, "qed": {"source": 0.64, "target": 0.8, "change": 0.16}, "drd2": {"source": 0.03, "target": 0.01, "change": -0.02}, "bbbp": {"source": 0.58, "target": 0.97, "change": 0.39}, "mutag... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)NCC(O)c2ccc(Cl)cc2Cl)C1 | O=C(NCC(O)c1ccc(Cl)cc1Cl)NC1CCCC1 | {
"plogp": {
"source": -1.88,
"target": 1.38,
"change": 3.26
},
"qed": {
"source": 0.64,
"target": 0.8,
"change": 0.16
},
"drd2": {
"source": 0.03,
"target": 0.01,
"change": -0.02
},
"bbbp": {
"source": 0.58,
"target": 0.97,
"change": 0.39
},
"mutagenici... | 5 | train | seen | O=C(NCC(O)c1ccc(Cl)cc1Cl)NC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:4745d3908bf7401e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC([NH2+]C1CCCCCC1CO)c1cccc(OCC(=O)N(C)C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CC1CCC([NH2+]C(C)c2cccc(OCC(=O)N(C)C)c2)CC1 </SMILES> | {"source_smiles": "CC([NH2+]C1CCCCCC1CO)c1cccc(OCC(=O)N(C)C)c1", "properties": {"plogp": {"source": -4.95, "target": -0.53, "change": 4.42}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.89, "change": 0.31}, "mutageni... | bbbp+plogp+qed | CC([NH2+]C1CCCCCC1CO)c1cccc(OCC(=O)N(C)C)c1 | CC1CCC([NH2+]C(C)c2cccc(OCC(=O)N(C)C)c2)CC1 | {
"plogp": {
"source": -4.95,
"target": -0.53,
"change": 4.42
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.89,
"change": 0.31
},
"mutagenicity": {
... | 0 | train | seen | CC1CCC([NH2+]C(C)c2cccc(OCC(=O)N(C)C)c2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:945c8ffd6cda693d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=C(C1CCCO1)N1CCN(C(=S)Nc2cccc(Cl)c2)CC1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1", "properties": {"plogp": {"source": -0.88, "target": 0.64, "change": 1.52}, "qed": {"source": 0.71, "target": 0.83, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.97, "change": 0.29}, "muta... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1 | O=C(C1CCCO1)N1CCN(C(=S)Nc2cccc(Cl)c2)CC1 | {
"plogp": {
"source": -0.88,
"target": 0.64,
"change": 1.52
},
"qed": {
"source": 0.71,
"target": 0.83,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.97,
"change": 0.29
},
"mutagenicity": {
... | 1 | train | seen | O=C(C1CCCO1)N1CCN(C(=S)Nc2cccc(Cl)c2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:fc00f8f66ded475a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> Cc1ccccc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)cc1", "properties": {"plogp": {"source": 0.55, "target": 1.91, "change": 1.36}, "qed": {"source": 0.81, "target": 0.94, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.75, "target": 0.98, "change": 0.23}, "muta... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)cc1 | Cc1ccccc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21 | {
"plogp": {
"source": 0.55,
"target": 1.91,
"change": 1.36
},
"qed": {
"source": 0.81,
"target": 0.94,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.75,
"target": 0.98,
"change": 0.23
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccccc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21 | bbbp+plogp+qed |
mumoinstruct:train:92dad2192bd76084 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccccc1Cl </SMILES> | {"source_smiles": "O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1", "properties": {"plogp": {"source": 1.27, "target": 2.8, "change": 1.53}, "qed": {"source": 0.73, "target": 0.91, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.95, "change": 0.44}, ... | bbbp+plogp+qed | O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccccc1Cl | {
"plogp": {
"source": 1.27,
"target": 2.8,
"change": 1.53
},
"qed": {
"source": 0.73,
"target": 0.91,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.95,
"change": 0.44
},
"mutagenicity": {
... | 4 | train | seen | O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccccc1Cl | bbbp+plogp+qed |
mumoinstruct:train:94d388a905183d05 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NC2CCN(CCO)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> COc1ccccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1)CC2 </SMILES> | {"source_smiles": "COc1cc(C(=O)NC2CCN(CCO)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1)CC2", "properties": {"plogp": {"source": 1.19, "target": 2.2, "change": 1.01}, "qed": {"source": 0.3, "target": 0.57, "change": 0.27}, "drd2": {"source": 0.34, "target": 0.0, "change": -0.34}, "bbbp": {"source": 0.53, "target": 0.87, "c... | bbbp+plogp+qed | COc1cc(C(=O)NC2CCN(CCO)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1)CC2 | COc1ccccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1)CC2 | {
"plogp": {
"source": 1.19,
"target": 2.2,
"change": 1.01
},
"qed": {
"source": 0.3,
"target": 0.57,
"change": 0.27
},
"drd2": {
"source": 0.34,
"target": 0,
"change": -0.34
},
"bbbp": {
"source": 0.53,
"target": 0.87,
"change": 0.34
},
"mutagenicity": ... | 1 | train | seen | COc1ccccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1)CC2 | bbbp+plogp+qed |
mumoinstruct:train:b462707452b6f869 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CC1)N1CC[NH+](C2CC3CCC2C3)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> O=C(Nc1ccccc1)N1CC[NH+](C2CC3CCC2C3)CC1 </SMILES> | {"source_smiles": "O=C(NC1CC1)N1CC[NH+](C2CC3CCC2C3)CC1", "properties": {"plogp": {"source": -4.2, "target": -2.66, "change": 1.54}, "qed": {"source": 0.74, "target": 0.86, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.65, "target": 0.9, "change": 0.25}, "mutagenicity": ... | bbbp+plogp+qed | O=C(NC1CC1)N1CC[NH+](C2CC3CCC2C3)CC1 | O=C(Nc1ccccc1)N1CC[NH+](C2CC3CCC2C3)CC1 | {
"plogp": {
"source": -4.2,
"target": -2.66,
"change": 1.54
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.65,
"target": 0.9,
"change": 0.25
},
"mutagenicity":... | 5 | train | seen | O=C(Nc1ccccc1)N1CC[NH+](C2CC3CCC2C3)CC1 | bbbp+plogp+qed |
mumoinstruct:train:299fa03f2f81bc4f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C[NH3+])C(=O)NC(C)(C(=O)[O-])C(F)(F)F </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC(C)C(C)C(=O)NC(C)(C(=O)[O-])C(F)(F)F </SMILES> | {"source_smiles": "CC(C[NH3+])C(=O)NC(C)(C(=O)[O-])C(F)(F)F", "properties": {"plogp": {"source": -5.11, "target": -2.42, "change": 2.69}, "qed": {"source": 0.6, "target": 0.79, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.85, "change": 0.37}, "mutagenicity... | bbbp+plogp+qed | CC(C[NH3+])C(=O)NC(C)(C(=O)[O-])C(F)(F)F | CC(C)C(C)C(=O)NC(C)(C(=O)[O-])C(F)(F)F | {
"plogp": {
"source": -5.11,
"target": -2.42,
"change": 2.69
},
"qed": {
"source": 0.6,
"target": 0.79,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.85,
"change": 0.37
},
"mutagenicity": {
... | 0 | train | seen | CC(C)C(C)C(=O)NC(C)(C(=O)[O-])C(F)(F)F | bbbp+plogp+qed |
mumoinstruct:train:9963e8863af98407 | 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> CC1CN(C(=O)NC2CCCCCC2C(=O)[O-])CC1C </SMILES> | {"source_smiles": "[NH3+]C1CCCN(C(=O)NC2CCCCCC2C(=O)[O-])C1", "properties": {"plogp": {"source": -7.14, "target": -5.45, "change": 1.69}, "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": 0.9, "change": 0.28}, "mutagenicity... | bbbp+plogp+qed | [NH3+]C1CCCN(C(=O)NC2CCCCCC2C(=O)[O-])C1 | CC1CN(C(=O)NC2CCCCCC2C(=O)[O-])CC1C | {
"plogp": {
"source": -7.14,
"target": -5.45,
"change": 1.69
},
"qed": {
"source": 0.64,
"target": 0.77,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 0.9,
"change": 0.28
},
"mutagenicity": {
... | 0 | train | seen | CC1CN(C(=O)NC2CCCCCC2C(=O)[O-])CC1C | bbbp+plogp+qed |
mumoinstruct:train:19e07a9945bd1068 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]C1CCCCCC1C(=O)NCCC(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> [NH3+]C1CCCCCC1C(=O)NCC1CCCC1 </SMILES> | {"source_smiles": "[NH3+]C1CCCCCC1C(=O)NCCC(=O)[O-]", "properties": {"plogp": {"source": -7.48, "target": -4.55, "change": 2.93}, "qed": {"source": 0.57, "target": 0.72, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.43, "target": 0.84, "change": 0.41}, "mutagenicity": {"so... | bbbp+plogp+qed | [NH3+]C1CCCCCC1C(=O)NCCC(=O)[O-] | [NH3+]C1CCCCCC1C(=O)NCC1CCCC1 | {
"plogp": {
"source": -7.48,
"target": -4.55,
"change": 2.93
},
"qed": {
"source": 0.57,
"target": 0.72,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.43,
"target": 0.84,
"change": 0.41
},
"mutagenicity": {
... | 0 | train | seen | [NH3+]C1CCCCCC1C(=O)NCC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:5e6936f081450764 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC([NH2+]CC1(C)CCCO1)C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CC([NH2+]CC1(C)CCCO1)C(=O)NC1CC1 </SMILES> | {"source_smiles": "CC([NH2+]CC1(C)CCCO1)C(=O)[O-]", "properties": {"plogp": {"source": -5.42, "target": -3.33, "change": 2.09}, "qed": {"source": 0.57, "target": 0.68, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.91, "change": 0.38}, "mutagenicity": {"sour... | bbbp+plogp+qed | CC([NH2+]CC1(C)CCCO1)C(=O)[O-] | CC([NH2+]CC1(C)CCCO1)C(=O)NC1CC1 | {
"plogp": {
"source": -5.42,
"target": -3.33,
"change": 2.09
},
"qed": {
"source": 0.57,
"target": 0.68,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.91,
"change": 0.38
},
"mutagenicity": {
... | 1 | train | seen | CC([NH2+]CC1(C)CCCO1)C(=O)NC1CC1 | bbbp+plogp+qed |
mumoinstruct:train:b1fe8442c69ccaab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCNC(=O)Cn1cc(NC(=O)C2C3CCCCC32)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COc1ccc(NC(=O)Cn2cc(NC(=O)C3C4CCCCC43)cn2)cc1 </SMILES> | {"source_smiles": "C[NH+](C)CCNC(=O)Cn1cc(NC(=O)C2C3CCCCC32)cn1", "properties": {"plogp": {"source": -3.03, "target": 0.61, "change": 3.64}, "qed": {"source": 0.63, "target": 0.82, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.87, "change": 0.31}, "mutageni... | bbbp+plogp+qed | C[NH+](C)CCNC(=O)Cn1cc(NC(=O)C2C3CCCCC32)cn1 | COc1ccc(NC(=O)Cn2cc(NC(=O)C3C4CCCCC43)cn2)cc1 | {
"plogp": {
"source": -3.03,
"target": 0.61,
"change": 3.64
},
"qed": {
"source": 0.63,
"target": 0.82,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.87,
"change": 0.31
},
"mutagenicity": {
... | 2 | train | seen | COc1ccc(NC(=O)Cn2cc(NC(=O)C3C4CCCCC43)cn2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:25323fef7aca2e3d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc(CN2CCCNCCCNCCNCCC2)c2cccnc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> Oc1ccc(CN2CCN(c3ccccc3)CC2)c2cccnc12 </SMILES> | {"source_smiles": "Oc1ccc(CN2CCCNCCCNCCNCCC2)c2cccnc12", "properties": {"plogp": {"source": -31.79, "target": 2.04, "change": 33.83}, "qed": {"source": 0.64, "target": 0.8, "change": 0.16}, "drd2": {"source": 0.22, "target": 0.7, "change": 0.48}, "bbbp": {"source": 0.51, "target": 0.97, "change": 0.46}, "mutagenicity":... | bbbp+plogp+qed | Oc1ccc(CN2CCCNCCCNCCNCCC2)c2cccnc12 | Oc1ccc(CN2CCN(c3ccccc3)CC2)c2cccnc12 | {
"plogp": {
"source": -31.79,
"target": 2.04,
"change": 33.83
},
"qed": {
"source": 0.64,
"target": 0.8,
"change": 0.16
},
"drd2": {
"source": 0.22,
"target": 0.7,
"change": 0.48
},
"bbbp": {
"source": 0.51,
"target": 0.97,
"change": 0.46
},
"mutagenici... | 5 | train | seen | Oc1ccc(CN2CCN(c3ccccc3)CC2)c2cccnc12 | bbbp+plogp+qed |
mumoinstruct:train:dc21290c2dfa8a9e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c(c1)C(C(=O)NCCCN1CC[NH+](C)CC1)CC(=O)N2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> COc1ccc2c(c1)C(C(=O)NCCCn1cc(Cl)cn1)CC(=O)N2 </SMILES> | {"source_smiles": "COc1ccc2c(c1)C(C(=O)NCCCN1CC[NH+](C)CC1)CC(=O)N2", "properties": {"plogp": {"source": -2.77, "target": 0.12, "change": 2.89}, "qed": {"source": 0.6, "target": 0.77, "change": 0.17}, "drd2": {"source": 0.03, "target": 0.0, "change": -0.03}, "bbbp": {"source": 0.44, "target": 0.79, "change": 0.35}, "mu... | bbbp+plogp+qed | COc1ccc2c(c1)C(C(=O)NCCCN1CC[NH+](C)CC1)CC(=O)N2 | COc1ccc2c(c1)C(C(=O)NCCCn1cc(Cl)cn1)CC(=O)N2 | {
"plogp": {
"source": -2.77,
"target": 0.12,
"change": 2.89
},
"qed": {
"source": 0.6,
"target": 0.77,
"change": 0.17
},
"drd2": {
"source": 0.03,
"target": 0,
"change": -0.03
},
"bbbp": {
"source": 0.44,
"target": 0.79,
"change": 0.35
},
"mutagenicity"... | 4 | train | seen | COc1ccc2c(c1)C(C(=O)NCCCn1cc(Cl)cn1)CC(=O)N2 | bbbp+plogp+qed |
mumoinstruct:train:2a120af915e0436a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NCCC[NH+](C)C)C(=O)N1CCCCCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> CCCNC(C)C(=O)N1CCCCCCC1 </SMILES> | {"source_smiles": "CC(NCCC[NH+](C)C)C(=O)N1CCCCCCC1", "properties": {"plogp": {"source": -8.94, "target": -6.16, "change": 2.78}, "qed": {"source": 0.68, "target": 0.8, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.36, "target": 0.96, "change": 0.6}, "mutagenicity": {"sour... | bbbp+plogp+qed | CC(NCCC[NH+](C)C)C(=O)N1CCCCCCC1 | CCCNC(C)C(=O)N1CCCCCCC1 | {
"plogp": {
"source": -8.94,
"target": -6.16,
"change": 2.78
},
"qed": {
"source": 0.68,
"target": 0.8,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.36,
"target": 0.96,
"change": 0.6
},
"mutagenicity": {
... | 4 | train | seen | CCCNC(C)C(=O)N1CCCCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:a5c58b032170bee8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> Cc1cc(C)c(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c(C)c1 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc21", "properties": {"plogp": {"source": 0.25, "target": 1.77, "change": 1.52}, "qed": {"source": 0.8, "target": 0.92, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.94, "change": 0.27}, "mut... | bbbp+plogp+qed | CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc21 | Cc1cc(C)c(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c(C)c1 | {
"plogp": {
"source": 0.25,
"target": 1.77,
"change": 1.52
},
"qed": {
"source": 0.8,
"target": 0.92,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.94,
"change": 0.27
},
"mutagenicity": {
... | 2 | train | seen | Cc1cc(C)c(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c(C)c1 | bbbp+plogp+qed |
mumoinstruct:train:4ca97fbd297bda8f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)CC1CCN(C(=O)c2cn(CC(N)=O)nn2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CC1CCCC(CC2CCN(C(=O)c3cn(CC(N)=O)nn3)C2)C1 </SMILES> | {"source_smiles": "CC[NH+](CC)CC1CCN(C(=O)c2cn(CC(N)=O)nn2)C1", "properties": {"plogp": {"source": -3.96, "target": -1.13, "change": 2.83}, "qed": {"source": 0.62, "target": 0.88, "change": 0.26}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.3, "target": 0.98, "change": 0.68}, "mutagenici... | bbbp+plogp+qed | CC[NH+](CC)CC1CCN(C(=O)c2cn(CC(N)=O)nn2)C1 | CC1CCCC(CC2CCN(C(=O)c3cn(CC(N)=O)nn3)C2)C1 | {
"plogp": {
"source": -3.96,
"target": -1.13,
"change": 2.83
},
"qed": {
"source": 0.62,
"target": 0.88,
"change": 0.26
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.3,
"target": 0.98,
"change": 0.68
},
"mutagenicity": {
... | 1 | train | seen | CC1CCCC(CC2CCN(C(=O)c3cn(CC(N)=O)nn3)C2)C1 | bbbp+plogp+qed |
mumoinstruct:train:4c5033cb29efc73f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NN </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1CCc2ccccc2C1 </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NN", "properties": {"plogp": {"source": -1.26, "target": 0.57, "change": 1.83}, "qed": {"source": 0.35, "target": 0.91, "change": 0.56}, "drd2": {"source": 0.06, "target": 0.29, "change": 0.23}, "bbbp": {"source": 0.28, "target": 0.82, "change": 0.54}, "mut... | bbbp+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NN | Cc1cc(O)cc(C)c1CC(N)C(=O)N1CCc2ccccc2C1 | {
"plogp": {
"source": -1.26,
"target": 0.57,
"change": 1.83
},
"qed": {
"source": 0.35,
"target": 0.91,
"change": 0.56
},
"drd2": {
"source": 0.06,
"target": 0.29,
"change": 0.23
},
"bbbp": {
"source": 0.28,
"target": 0.82,
"change": 0.54
},
"mutagenici... | 2 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1CCc2ccccc2C1 | bbbp+plogp+qed |
mumoinstruct:train:9c35b683a4f22ab0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CC(Cc1ccc(N2CCN(CCO)CC2)cc1F)NC(=O)C1NC2CCC1C2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> N#CC(Cc1ccc(-c2ccccc2)cc1F)NC(=O)C1NC2CCC1C2 </SMILES> | {"source_smiles": "N#CC(Cc1ccc(N2CCN(CCO)CC2)cc1F)NC(=O)C1NC2CCC1C2", "properties": {"plogp": {"source": -3.01, "target": -0.94, "change": 2.07}, "qed": {"source": 0.61, "target": 0.86, "change": 0.25}, "drd2": {"source": 0.46, "target": 0.03, "change": -0.43}, "bbbp": {"source": 0.76, "target": 0.98, "change": 0.22}, ... | bbbp+plogp+qed | N#CC(Cc1ccc(N2CCN(CCO)CC2)cc1F)NC(=O)C1NC2CCC1C2 | N#CC(Cc1ccc(-c2ccccc2)cc1F)NC(=O)C1NC2CCC1C2 | {
"plogp": {
"source": -3.01,
"target": -0.94,
"change": 2.07
},
"qed": {
"source": 0.61,
"target": 0.86,
"change": 0.25
},
"drd2": {
"source": 0.46,
"target": 0.03,
"change": -0.43
},
"bbbp": {
"source": 0.76,
"target": 0.98,
"change": 0.22
},
"mutageni... | 4 | train | seen | N#CC(Cc1ccc(-c2ccccc2)cc1F)NC(=O)C1NC2CCC1C2 | bbbp+plogp+qed |
mumoinstruct:train:7e7177b429946251 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccccc1C(=O)NNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(F)cc1Cl </SMILES> | {"source_smiles": "Cc1ccccc1C(=O)NNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C", "properties": {"plogp": {"source": 0.59, "target": 1.81, "change": 1.22}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.41, "target": 0.84, "change": 0.43}, "muta... | bbbp+plogp+qed | Cc1ccccc1C(=O)NNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C | Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(F)cc1Cl | {
"plogp": {
"source": 0.59,
"target": 1.81,
"change": 1.22
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.41,
"target": 0.84,
"change": 0.43
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(F)cc1Cl | bbbp+plogp+qed |
mumoinstruct:train:d9a565ab742d4478 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccccc1C(=O)Nc1cc(NC(=O)c2ccccc2C)cc(C(=O)[O-])c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> Cc1ccccc1C(=O)Nc1cc(Cl)c(O)c(Cl)c1 </SMILES> | {"source_smiles": "Cc1ccccc1C(=O)Nc1cc(NC(=O)c2ccccc2C)cc(C(=O)[O-])c1", "properties": {"plogp": {"source": 1.7, "target": 2.99, "change": 1.29}, "qed": {"source": 0.7, "target": 0.81, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.23, "target": 0.56, "change": 0.33}, "muta... | bbbp+plogp+qed | Cc1ccccc1C(=O)Nc1cc(NC(=O)c2ccccc2C)cc(C(=O)[O-])c1 | Cc1ccccc1C(=O)Nc1cc(Cl)c(O)c(Cl)c1 | {
"plogp": {
"source": 1.7,
"target": 2.99,
"change": 1.29
},
"qed": {
"source": 0.7,
"target": 0.81,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.23,
"target": 0.56,
"change": 0.33
},
"mutagenicity": {
"... | 5 | train | seen | Cc1ccccc1C(=O)Nc1cc(Cl)c(O)c(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:71912f9ab643c1e1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)C1N2C(=O)c3ccccc3C2SC1(C)C)C(=O)NCC1CCCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC(C)NC(=O)C1N2C(=O)c3ccccc3C2SC1(C)C </SMILES> | {"source_smiles": "CC(NC(=O)C1N2C(=O)c3ccccc3C2SC1(C)C)C(=O)NCC1CCCO1", "properties": {"plogp": {"source": -1.0, "target": 0.08, "change": 1.08}, "qed": {"source": 0.76, "target": 0.91, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.36, "target": 0.74, "change": 0.38}, "mut... | bbbp+plogp+qed | CC(NC(=O)C1N2C(=O)c3ccccc3C2SC1(C)C)C(=O)NCC1CCCO1 | CC(C)NC(=O)C1N2C(=O)c3ccccc3C2SC1(C)C | {
"plogp": {
"source": -1,
"target": 0.08,
"change": 1.08
},
"qed": {
"source": 0.76,
"target": 0.91,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.36,
"target": 0.74,
"change": 0.38
},
"mutagenicity": {
"... | 4 | train | seen | CC(C)NC(=O)C1N2C(=O)c3ccccc3C2SC1(C)C | bbbp+plogp+qed |
mumoinstruct:train:064cc61342fcfad1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCS(=O)(=O)C1)c1cccc(S(=O)(=O)N2CCOCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=C(NC1CC1)c1cccc(S(=O)(=O)N2CCOCC2)c1 </SMILES> | {"source_smiles": "O=C(NC1CCS(=O)(=O)C1)c1cccc(S(=O)(=O)N2CCOCC2)c1", "properties": {"plogp": {"source": -1.32, "target": 0.29, "change": 1.61}, "qed": {"source": 0.75, "target": 0.88, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.92, "change": 0.23}, "muta... | bbbp+plogp+qed | O=C(NC1CCS(=O)(=O)C1)c1cccc(S(=O)(=O)N2CCOCC2)c1 | O=C(NC1CC1)c1cccc(S(=O)(=O)N2CCOCC2)c1 | {
"plogp": {
"source": -1.32,
"target": 0.29,
"change": 1.61
},
"qed": {
"source": 0.75,
"target": 0.88,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.92,
"change": 0.23
},
"mutagenicity": {
... | 1 | train | seen | O=C(NC1CC1)c1cccc(S(=O)(=O)N2CCOCC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:3b89ed0a838678a5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)CCN1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC1CCCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1 </SMILES> | {"source_smiles": "CC1CCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)CCN1", "properties": {"plogp": {"source": -3.34, "target": 1.13, "change": 4.47}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.89, "change": 0.28}, "mutag... | bbbp+plogp+qed | CC1CCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)CCN1 | CC1CCCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1 | {
"plogp": {
"source": -3.34,
"target": 1.13,
"change": 4.47
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.89,
"change": 0.28
},
"mutagenicity": {
... | 1 | train | seen | CC1CCCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:c8fffd2d662ffda7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2cc(NCCO)nc(N)n2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> Cc1ccc(CNc2cc(N3CCN(C)CC3)nc(N)n2)cc1 </SMILES> | {"source_smiles": "CN1CCN(c2cc(NCCO)nc(N)n2)CC1", "properties": {"plogp": {"source": -1.24, "target": 0.77, "change": 2.01}, "qed": {"source": 0.65, "target": 0.9, "change": 0.25}, "drd2": {"source": 0.31, "target": 0.02, "change": -0.29}, "bbbp": {"source": 0.71, "target": 0.93, "change": 0.22}, "mutagenicity": {"sour... | bbbp+plogp+qed | CN1CCN(c2cc(NCCO)nc(N)n2)CC1 | Cc1ccc(CNc2cc(N3CCN(C)CC3)nc(N)n2)cc1 | {
"plogp": {
"source": -1.24,
"target": 0.77,
"change": 2.01
},
"qed": {
"source": 0.65,
"target": 0.9,
"change": 0.25
},
"drd2": {
"source": 0.31,
"target": 0.02,
"change": -0.29
},
"bbbp": {
"source": 0.71,
"target": 0.93,
"change": 0.22
},
"mutagenici... | 5 | train | seen | Cc1ccc(CNc2cc(N3CCN(C)CC3)nc(N)n2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:d9dd9262b145075f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(-c3ccc(N4CCOCC4)c(=O)cc3)cc2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC(=O)NCC1CN(c2ccc(Br)cc2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(-c3ccc(N4CCOCC4)c(=O)cc3)cc2)C(=O)O1", "properties": {"plogp": {"source": -3.42, "target": 0.41, "change": 3.83}, "qed": {"source": 0.79, "target": 0.93, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.36, "target": 0.98, "change": 0.62}... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(-c3ccc(N4CCOCC4)c(=O)cc3)cc2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(Br)cc2)C(=O)O1 | {
"plogp": {
"source": -3.42,
"target": 0.41,
"change": 3.83
},
"qed": {
"source": 0.79,
"target": 0.93,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.36,
"target": 0.98,
"change": 0.62
},
"mutagenicity": {
... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(Br)cc2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:28aebff010889624 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]C1CCCCCC1C(=O)NCCC(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> [NH3+]C1CCCCCC1C(=O)NCC1CCCCC1 </SMILES> | {"source_smiles": "[NH3+]C1CCCCCC1C(=O)NCCC(=O)[O-]", "properties": {"plogp": {"source": -7.48, "target": -4.22, "change": 3.26}, "qed": {"source": 0.57, "target": 0.74, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.43, "target": 0.82, "change": 0.39}, "mutagenicity": {"so... | bbbp+plogp+qed | [NH3+]C1CCCCCC1C(=O)NCCC(=O)[O-] | [NH3+]C1CCCCCC1C(=O)NCC1CCCCC1 | {
"plogp": {
"source": -7.48,
"target": -4.22,
"change": 3.26
},
"qed": {
"source": 0.57,
"target": 0.74,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.43,
"target": 0.82,
"change": 0.39
},
"mutagenicity": {
... | 5 | train | seen | [NH3+]C1CCCCCC1C(=O)NCC1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:e0e18d54f83ab518 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC1CCCO1)c1cccc2c1NC(c1cc([N+](=O)[O-])ccc1O)C1CC=CC21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> O=C(NCC1CCCO1)c1cccc2c1NC(c1ccc(Cl)cc1Cl)C1CC=CC21 </SMILES> | {"source_smiles": "O=C(NCC1CCCO1)c1cccc2c1NC(c1cc([N+](=O)[O-])ccc1O)C1CC=CC21", "properties": {"plogp": {"source": 0.37, "target": 1.71, "change": 1.34}, "qed": {"source": 0.37, "target": 0.59, "change": 0.22}, "drd2": {"source": 0.01, "target": 0.1, "change": 0.09}, "bbbp": {"source": 0.66, "target": 0.98, "change": ... | bbbp+plogp+qed | O=C(NCC1CCCO1)c1cccc2c1NC(c1cc([N+](=O)[O-])ccc1O)C1CC=CC21 | O=C(NCC1CCCO1)c1cccc2c1NC(c1ccc(Cl)cc1Cl)C1CC=CC21 | {
"plogp": {
"source": 0.37,
"target": 1.71,
"change": 1.34
},
"qed": {
"source": 0.37,
"target": 0.59,
"change": 0.22
},
"drd2": {
"source": 0.01,
"target": 0.1,
"change": 0.09
},
"bbbp": {
"source": 0.66,
"target": 0.98,
"change": 0.32
},
"mutagenicity... | 4 | train | seen | O=C(NCC1CCCO1)c1cccc2c1NC(c1ccc(Cl)cc1Cl)C1CC=CC21 | bbbp+plogp+qed |
mumoinstruct:train:3ea81a93c2767ecc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)Nc2ccc(OCC(=O)O)cc2)cc(OC)c1OC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> COc1cc(C(=O)Nc2ccc(Br)cc2)cc(OC)c1OC </SMILES> | {"source_smiles": "COc1cc(C(=O)Nc2ccc(OCC(=O)O)cc2)cc(OC)c1OC", "properties": {"plogp": {"source": 1.65, "target": 2.71, "change": 1.06}, "qed": {"source": 0.74, "target": 0.88, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.92, "change": 0.26}, "mutagenicit... | bbbp+plogp+qed | COc1cc(C(=O)Nc2ccc(OCC(=O)O)cc2)cc(OC)c1OC | COc1cc(C(=O)Nc2ccc(Br)cc2)cc(OC)c1OC | {
"plogp": {
"source": 1.65,
"target": 2.71,
"change": 1.06
},
"qed": {
"source": 0.74,
"target": 0.88,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.92,
"change": 0.26
},
"mutagenicity": {
... | 2 | train | seen | COc1cc(C(=O)Nc2ccc(Br)cc2)cc(OC)c1OC | bbbp+plogp+qed |
mumoinstruct:train:f9c1e6094c75fc73 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCc1cc(CC2(NC3CC[NH+](C)CC3)COC2)no1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> COCc1cc(CC2(NC3CCN(C)CC3)COC2)no1 </SMILES> | {"source_smiles": "COCc1cc(CC2(NC3CC[NH+](C)CC3)COC2)no1", "properties": {"plogp": {"source": -3.32, "target": -0.9, "change": 2.42}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.03, "target": 0.1, "change": 0.07}, "bbbp": {"source": 0.62, "target": 0.95, "change": 0.33}, "mutagenicity"... | bbbp+plogp+qed | COCc1cc(CC2(NC3CC[NH+](C)CC3)COC2)no1 | COCc1cc(CC2(NC3CCN(C)CC3)COC2)no1 | {
"plogp": {
"source": -3.32,
"target": -0.9,
"change": 2.42
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0.03,
"target": 0.1,
"change": 0.07
},
"bbbp": {
"source": 0.62,
"target": 0.95,
"change": 0.33
},
"mutagenicit... | 5 | train | seen | COCc1cc(CC2(NC3CCN(C)CC3)COC2)no1 | bbbp+plogp+qed |
mumoinstruct:train:bf7a57f29228158b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)c(C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cc1cc(F)ccc1NC(=O)Nc1ccc2c(c1)OCO2 </SMILES> | {"source_smiles": "CC[NH+](CC)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)c(C)c1", "properties": {"plogp": {"source": 0.45, "target": 2.36, "change": 1.91}, "qed": {"source": 0.78, "target": 0.89, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.98, "change": 0.29}, "mutagen... | bbbp+plogp+qed | CC[NH+](CC)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)c(C)c1 | Cc1cc(F)ccc1NC(=O)Nc1ccc2c(c1)OCO2 | {
"plogp": {
"source": 0.45,
"target": 2.36,
"change": 1.91
},
"qed": {
"source": 0.78,
"target": 0.89,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.98,
"change": 0.29
},
"mutagenicity": {
... | 2 | train | seen | Cc1cc(F)ccc1NC(=O)Nc1ccc2c(c1)OCO2 | bbbp+plogp+qed |
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