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:f70e7c8a0fdbba1c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)C1=NOC(c2ccc(N3CCN(C(=O)NCCc4ccccc4)CC3)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=C(NCCc1ccccc1)N1CCN(c2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "O=C(O)C1=NOC(c2ccc(N3CCN(C(=O)NCCc4ccccc4)CC3)cc2)C1", "properties": {"plogp": {"source": 0.59, "target": 2.07, "change": 1.48}, "qed": {"source": 0.75, "target": 0.94, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.74, "target": 0.98, "change": 0.24}, "m... | bbbp+plogp+qed | O=C(O)C1=NOC(c2ccc(N3CCN(C(=O)NCCc4ccccc4)CC3)cc2)C1 | O=C(NCCc1ccccc1)N1CCN(c2ccc(F)cc2)CC1 | {
"plogp": {
"source": 0.59,
"target": 2.07,
"change": 1.48
},
"qed": {
"source": 0.75,
"target": 0.94,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.74,
"target": 0.98,
"change": 0.24
},
"mutagenicity": {
... | 4 | train | seen | O=C(NCCc1ccccc1)N1CCN(c2ccc(F)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:2dce85dcf1b701b1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC[NH+](CCNC(=O)NC2CCN(C(=O)C3CCCCC3)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCNC(=O)NC1CCN(C(=O)C2CCCCC2)CC1 </SMILES> | {"source_smiles": "CC1CC[NH+](CCNC(=O)NC2CCN(C(=O)C3CCCCC3)CC2)CC1", "properties": {"plogp": {"source": -1.07, "target": 1.02, "change": 2.09}, "qed": {"source": 0.67, "target": 0.83, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.52, "target": 0.99, "change": 0.47}, "mu... | bbbp+plogp+qed | CC1CC[NH+](CCNC(=O)NC2CCN(C(=O)C3CCCCC3)CC2)CC1 | CCNC(=O)NC1CCN(C(=O)C2CCCCC2)CC1 | {
"plogp": {
"source": -1.07,
"target": 1.02,
"change": 2.09
},
"qed": {
"source": 0.67,
"target": 0.83,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.52,
"target": 0.99,
"change": 0.47
},
"mutagenicity... | 4 | train | seen | CCNC(=O)NC1CCN(C(=O)C2CCCCC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:8e997122ba69e4ca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CNC(=O)NC1CCN(c2cccc(Cl)c2)C1=O)[NH+](C)C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CSC(C)(C)CNC(=O)NC1CCN(c2cccc(Cl)c2)C1=O </SMILES> | {"source_smiles": "CC(CNC(=O)NC1CCN(c2cccc(Cl)c2)C1=O)[NH+](C)C1CC1", "properties": {"plogp": {"source": -2.29, "target": 0.4, "change": 2.69}, "qed": {"source": 0.7, "target": 0.85, "change": 0.15}, "drd2": {"source": 0.03, "target": 0.01, "change": -0.02}, "bbbp": {"source": 0.66, "target": 0.95, "change": 0.29}, "mu... | bbbp+plogp+qed | CC(CNC(=O)NC1CCN(c2cccc(Cl)c2)C1=O)[NH+](C)C1CC1 | CSC(C)(C)CNC(=O)NC1CCN(c2cccc(Cl)c2)C1=O | {
"plogp": {
"source": -2.29,
"target": 0.4,
"change": 2.69
},
"qed": {
"source": 0.7,
"target": 0.85,
"change": 0.15
},
"drd2": {
"source": 0.03,
"target": 0.01,
"change": -0.02
},
"bbbp": {
"source": 0.66,
"target": 0.95,
"change": 0.29
},
"mutagenicit... | 5 | train | seen | CSC(C)(C)CNC(=O)NC1CCN(c2cccc(Cl)c2)C1=O | bbbp+plogp+qed |
mumoinstruct:train:387db3d34c002253 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C1=C(C[NH+]2CCC(C)CC2)NC(=O)NC1c1ccc(F)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(F)cc1 </SMILES> | {"source_smiles": "CCOC(=O)C1=C(C[NH+]2CCC(C)CC2)NC(=O)NC1c1ccc(F)cc1", "properties": {"plogp": {"source": -1.61, "target": 0.52, "change": 2.13}, "qed": {"source": 0.68, "target": 0.83, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.93, "change": 0.42}, "mu... | bbbp+plogp+qed | CCOC(=O)C1=C(C[NH+]2CCC(C)CC2)NC(=O)NC1c1ccc(F)cc1 | CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(F)cc1 | {
"plogp": {
"source": -1.61,
"target": 0.52,
"change": 2.13
},
"qed": {
"source": 0.68,
"target": 0.83,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.93,
"change": 0.42
},
"mutagenicity": {
... | 2 | train | seen | CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:aa3b2fc8ad408b74 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CO)NC(=O)Nc1ccnn1C(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> CCc1ccc(C(C)NC(=O)Nc2ccnn2C(C)C)cc1 </SMILES> | {"source_smiles": "CC(CO)NC(=O)Nc1ccnn1C(C)C", "properties": {"plogp": {"source": -0.62, "target": 1.75, "change": 2.37}, "qed": {"source": 0.72, "target": 0.88, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.9, "change": 0.21}, "mutagenicity": {"source": 0.... | bbbp+plogp+qed | CC(CO)NC(=O)Nc1ccnn1C(C)C | CCc1ccc(C(C)NC(=O)Nc2ccnn2C(C)C)cc1 | {
"plogp": {
"source": -0.62,
"target": 1.75,
"change": 2.37
},
"qed": {
"source": 0.72,
"target": 0.88,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.9,
"change": 0.21
},
"mutagenicity": {
... | 5 | train | seen | CCc1ccc(C(C)NC(=O)Nc2ccnn2C(C)C)cc1 | bbbp+plogp+qed |
mumoinstruct:train:8c15b111a6f87f31 | 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)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": 1.08, "change": 2.64}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.03, "target": 0.32, "change": 0.29}, "bbbp": {"source": 0.3, "target": 0.63, "change": 0.33}, "mutag... | bbbp+plogp+qed | NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N | CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -1.56,
"target": 1.08,
"change": 2.64
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0.03,
"target": 0.32,
"change": 0.29
},
"bbbp": {
"source": 0.3,
"target": 0.63,
"change": 0.33
},
"mutagenicit... | 2 | train | seen | CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:2aa88e1085f0b784 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])c1ccc(C[NH2+]CC2CC([O-])C2)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> Cc1cccc(NC(=O)c2ccc(C[NH2+]CC3CC([O-])C3)nc2)c1 </SMILES> | {"source_smiles": "O=C([O-])c1ccc(C[NH2+]CC2CC([O-])C2)nc1", "properties": {"plogp": {"source": -5.01, "target": -1.29, "change": 3.72}, "qed": {"source": 0.62, "target": 0.83, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.19, "target": 0.63, "change": 0.44}, "mutagenicity... | bbbp+plogp+qed | O=C([O-])c1ccc(C[NH2+]CC2CC([O-])C2)nc1 | Cc1cccc(NC(=O)c2ccc(C[NH2+]CC3CC([O-])C3)nc2)c1 | {
"plogp": {
"source": -5.01,
"target": -1.29,
"change": 3.72
},
"qed": {
"source": 0.62,
"target": 0.83,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.19,
"target": 0.63,
"change": 0.44
},
"mutagenicity": {
... | 0 | train | seen | Cc1cccc(NC(=O)c2ccc(C[NH2+]CC3CC([O-])C3)nc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:46ffbafc0f23feff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(CO)C3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(CO)C3)cc21", "properties": {"plogp": {"source": -1.16, "target": 0.53, "change": 1.69}, "qed": {"source": 0.75, "target": 0.93, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.12, "target": 0.44, "change": 0.32}, "muta... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(CO)C3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc21 | {
"plogp": {
"source": -1.16,
"target": 0.53,
"change": 1.69
},
"qed": {
"source": 0.75,
"target": 0.93,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.12,
"target": 0.44,
"change": 0.32
},
"mutagenicity... | 4 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc21 | bbbp+plogp+qed |
mumoinstruct:train:50c44e938fc57c1a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(CC)(NC(=O)c1ccc(CC[NH3+])cc1)C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CCC(CC)(NC(=O)c1ccc(NC(C)=O)cc1)C(=O)[O-] </SMILES> | {"source_smiles": "CCC(CC)(NC(=O)c1ccc(CC[NH3+])cc1)C(=O)[O-]", "properties": {"plogp": {"source": -2.12, "target": -0.43, "change": 1.69}, "qed": {"source": 0.7, "target": 0.8, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.23, "target": 0.8, "change": 0.57}, "mutagenicity"... | bbbp+plogp+qed | CCC(CC)(NC(=O)c1ccc(CC[NH3+])cc1)C(=O)[O-] | CCC(CC)(NC(=O)c1ccc(NC(C)=O)cc1)C(=O)[O-] | {
"plogp": {
"source": -2.12,
"target": -0.43,
"change": 1.69
},
"qed": {
"source": 0.7,
"target": 0.8,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.23,
"target": 0.8,
"change": 0.57
},
"mutagenicity": {
"... | 1 | train | seen | CCC(CC)(NC(=O)c1ccc(NC(C)=O)cc1)C(=O)[O-] | bbbp+plogp+qed |
mumoinstruct:train:e75a813b53f5596a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1C(=O)Nc1nc2nc(C)cc(O)n2n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> COc1ccccc1C(=O)Nc1nc(C)cc(C)n1 </SMILES> | {"source_smiles": "COc1ccccc1C(=O)Nc1nc2nc(C)cc(O)n2n1", "properties": {"plogp": {"source": 0.23, "target": 1.61, "change": 1.38}, "qed": {"source": 0.76, "target": 0.92, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.75, "target": 0.98, "change": 0.23}, "mutagenicity": {"s... | bbbp+plogp+qed | COc1ccccc1C(=O)Nc1nc2nc(C)cc(O)n2n1 | COc1ccccc1C(=O)Nc1nc(C)cc(C)n1 | {
"plogp": {
"source": 0.23,
"target": 1.61,
"change": 1.38
},
"qed": {
"source": 0.76,
"target": 0.92,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.75,
"target": 0.98,
"change": 0.23
},
"mutagenicity": {
... | 2 | train | seen | COc1ccccc1C(=O)Nc1nc(C)cc(C)n1 | bbbp+plogp+qed |
mumoinstruct:train:b6604e86166eb87b | 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> Cc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1C </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc21", "properties": {"plogp": {"source": 0.25, "target": 1.73, "change": 1.48}, "qed": {"source": 0.8, "target": 0.93, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.95, "change": 0.28}, "mut... | bbbp+plogp+qed | CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc21 | Cc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1C | {
"plogp": {
"source": 0.25,
"target": 1.73,
"change": 1.48
},
"qed": {
"source": 0.8,
"target": 0.93,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.95,
"change": 0.28
},
"mutagenicity": {
... | 4 | train | seen | Cc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1C | bbbp+plogp+qed |
mumoinstruct:train:30d555ad6c7be7f9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CO)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CO)C(=O)O", "properties": {"plogp": {"source": -1.79, "target": 0.32, "change": 2.11}, "qed": {"source": 0.4, "target": 0.9, "change": 0.5}, "drd2": {"source": 0.02, "target": 0.24, "change": 0.22}, "bbbp": {"source": 0.11, "target": 0.82, "change": 0.71... | bbbp+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CO)C(=O)O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -1.79,
"target": 0.32,
"change": 2.11
},
"qed": {
"source": 0.4,
"target": 0.9,
"change": 0.5
},
"drd2": {
"source": 0.02,
"target": 0.24,
"change": 0.22
},
"bbbp": {
"source": 0.11,
"target": 0.82,
"change": 0.71
},
"mutagenicity"... | 1 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | bbbp+plogp+qed |
mumoinstruct:train:430d746723f4be59 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(-n3cnc(CO)n3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CC(=O)NCC1CN(c2ccc(-n3cccn3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(-n3cnc(CO)n3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.51, "target": -0.3, "change": 1.21}, "qed": {"source": 0.81, "target": 0.93, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.92, "change": 0.34}, "mutage... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(-n3cnc(CO)n3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3cccn3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.51,
"target": -0.3,
"change": 1.21
},
"qed": {
"source": 0.81,
"target": 0.93,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.92,
"change": 0.34
},
"mutagenicity": {
... | 5 | train | seen | CC(=O)NCC1CN(c2ccc(-n3cccn3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:fe45cadb4eeedc79 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -1.49, "target": 1.82, "change": 3.31}, "qed": {"source": 0.48, "target": 0.68, "change": 0.2}, "drd2": {"source": 0.05, "target": 0.96, "change": 0.91}, "bbbp": {"source": 0.24, "target": 0.64, "change": 0.4... | bbbp+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -1.49,
"target": 1.82,
"change": 3.31
},
"qed": {
"source": 0.48,
"target": 0.68,
"change": 0.2
},
"drd2": {
"source": 0.05,
"target": 0.96,
"change": 0.91
},
"bbbp": {
"source": 0.24,
"target": 0.64,
"change": 0.4
},
"mutagenicity... | 1 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | bbbp+plogp+qed |
mumoinstruct:train:7362f56c344c69a3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NS(=O)(=O)CCS(C)(=O)=O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> C[NH+](C)C1CCC(NS(=O)(=O)CCC(C)(C)C)C1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NS(=O)(=O)CCS(C)(=O)=O)C1", "properties": {"plogp": {"source": -4.68, "target": -3.04, "change": 1.64}, "qed": {"source": 0.59, "target": 0.76, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.73, "change": 0.26}, "mutagenicit... | bbbp+plogp+qed | C[NH+](C)C1CCC(NS(=O)(=O)CCS(C)(=O)=O)C1 | C[NH+](C)C1CCC(NS(=O)(=O)CCC(C)(C)C)C1 | {
"plogp": {
"source": -4.68,
"target": -3.04,
"change": 1.64
},
"qed": {
"source": 0.59,
"target": 0.76,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.73,
"change": 0.26
},
"mutagenicity": {
... | 2 | train | seen | C[NH+](C)C1CCC(NS(=O)(=O)CCC(C)(C)C)C1 | bbbp+plogp+qed |
mumoinstruct:train:24a7b8c95186ddbc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1c(C2COCC2O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC1CCN(C)C1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C </SMILES> | {"source_smiles": "Cn1c(C2COCC2O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O", "properties": {"plogp": {"source": -1.9, "target": -0.76, "change": 1.14}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.87, "change": 0.4}, "mutagenic... | bbbp+plogp+qed | Cn1c(C2COCC2O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O | CC1CCN(C)C1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C | {
"plogp": {
"source": -1.9,
"target": -0.76,
"change": 1.14
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.87,
"change": 0.4
},
"mutagenicity": {
... | 0 | train | seen | CC1CCN(C)C1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C | bbbp+plogp+qed |
mumoinstruct:train:7d1b197fc8c02852 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC1CCN(c2ncnc(N3CCC(Oc4ccc(C(C)NC(C)=O)cc4)C3)c2F)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ncc(C(C)(C)C)cn3)C2)cc1 </SMILES> | {"source_smiles": "COC1CCN(c2ncnc(N3CCC(Oc4ccc(C(C)NC(C)=O)cc4)C3)c2F)C1", "properties": {"plogp": {"source": -0.32, "target": 0.9, "change": 1.22}, "qed": {"source": 0.7, "target": 0.86, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.56, "target": 0.87, "change": 0.31},... | bbbp+plogp+qed | COC1CCN(c2ncnc(N3CCC(Oc4ccc(C(C)NC(C)=O)cc4)C3)c2F)C1 | CC(=O)NC(C)c1ccc(OC2CCN(c3ncc(C(C)(C)C)cn3)C2)cc1 | {
"plogp": {
"source": -0.32,
"target": 0.9,
"change": 1.22
},
"qed": {
"source": 0.7,
"target": 0.86,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.56,
"target": 0.87,
"change": 0.31
},
"mutagenicity":... | 1 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3ncc(C(C)(C)C)cn3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:8c15b111a6f87f31 | 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> CN(C)C1(C)CN(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": 0.33, "change": 1.89}, "qed": {"source": 0.75, "target": 0.91, "change": 0.16}, "drd2": {"source": 0.03, "target": 0.03, "change": 0.0}, "bbbp": {"source": 0.3, "target": 0.59, "change": 0.29}, "mutage... | bbbp+plogp+qed | NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N | CN(C)C1(C)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | {
"plogp": {
"source": -1.56,
"target": 0.33,
"change": 1.89
},
"qed": {
"source": 0.75,
"target": 0.91,
"change": 0.16
},
"drd2": {
"source": 0.03,
"target": 0.03,
"change": 0
},
"bbbp": {
"source": 0.3,
"target": 0.59,
"change": 0.29
},
"mutagenicity":... | 2 | train | seen | CN(C)C1(C)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:171de4f6822b62e5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CS(=O)(=O)N(c2cc(C(=O)Nc3ccc4cn[nH]c4c3)ccc2Cl)C1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> Cc1cc(Cl)ccc1NC(=O)c1ccc(Cl)c(N2C(=O)C(C)CS2(=O)=O)c1 </SMILES> | {"source_smiles": "CC1CS(=O)(=O)N(c2cc(C(=O)Nc3ccc4cn[nH]c4c3)ccc2Cl)C1=O", "properties": {"plogp": {"source": 0.41, "target": 1.45, "change": 1.04}, "qed": {"source": 0.68, "target": 0.81, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.43, "target": 0.71, "change": 0.28}, ... | bbbp+plogp+qed | CC1CS(=O)(=O)N(c2cc(C(=O)Nc3ccc4cn[nH]c4c3)ccc2Cl)C1=O | Cc1cc(Cl)ccc1NC(=O)c1ccc(Cl)c(N2C(=O)C(C)CS2(=O)=O)c1 | {
"plogp": {
"source": 0.41,
"target": 1.45,
"change": 1.04
},
"qed": {
"source": 0.68,
"target": 0.81,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.43,
"target": 0.71,
"change": 0.28
},
"mutagenicity": {
... | 1 | train | seen | Cc1cc(Cl)ccc1NC(=O)c1ccc(Cl)c(N2C(=O)C(C)CS2(=O)=O)c1 | bbbp+plogp+qed |
mumoinstruct:train:8a001d2a051b52d3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CC(=O)Nc1scnc1C(=O)Nc1nccs1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> O=C(Nc1nccs1)c1ncsc1NC(=O)C1CCC1 </SMILES> | {"source_smiles": "O=C(O)CC(=O)Nc1scnc1C(=O)Nc1nccs1", "properties": {"plogp": {"source": -0.14, "target": 0.94, "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": 0.48, "target": 0.87, "change": 0.39}, "mutagenicity": {"sou... | bbbp+plogp+qed | O=C(O)CC(=O)Nc1scnc1C(=O)Nc1nccs1 | O=C(Nc1nccs1)c1ncsc1NC(=O)C1CCC1 | {
"plogp": {
"source": -0.14,
"target": 0.94,
"change": 1.08
},
"qed": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.87,
"change": 0.39
},
"mutagenicity": {
... | 0 | train | seen | O=C(Nc1nccs1)c1ncsc1NC(=O)C1CCC1 | bbbp+plogp+qed |
mumoinstruct:train:00849b18a23d2bcf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CC(C)(O)CNC(=O)c1cnc(Oc2ccccc2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCCNC(=O)c1cnc(Oc2ccccc2)cn1 </SMILES> | {"source_smiles": "C[NH+](C)CC(C)(O)CNC(=O)c1cnc(Oc2ccccc2)cn1", "properties": {"plogp": {"source": -2.22, "target": 1.47, "change": 3.69}, "qed": {"source": 0.66, "target": 0.89, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.33, "target": 0.96, "change": 0.63}, "mutagenic... | bbbp+plogp+qed | C[NH+](C)CC(C)(O)CNC(=O)c1cnc(Oc2ccccc2)cn1 | CCCNC(=O)c1cnc(Oc2ccccc2)cn1 | {
"plogp": {
"source": -2.22,
"target": 1.47,
"change": 3.69
},
"qed": {
"source": 0.66,
"target": 0.89,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.33,
"target": 0.96,
"change": 0.63
},
"mutagenicity": {
... | 0 | train | seen | CCCNC(=O)c1cnc(Oc2ccccc2)cn1 | bbbp+plogp+qed |
mumoinstruct:train:8b44e8479fd87fc5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> Nc1ccc(NS(=O)(=O)c2ccccc2)cc1 </SMILES> | {"source_smiles": "Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1", "properties": {"plogp": {"source": 0.43, "target": 1.72, "change": 1.29}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.32, "target": 0.64, "change": 0.32}, "mutagenicity... | bbbp+plogp+qed | Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 | Nc1ccc(NS(=O)(=O)c2ccccc2)cc1 | {
"plogp": {
"source": 0.43,
"target": 1.72,
"change": 1.29
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.32,
"target": 0.64,
"change": 0.32
},
"mutagenicity": {
... | 1 | train | seen | Nc1ccc(NS(=O)(=O)c2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:63db61e7ed35220e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C[NH+]2CCCC2CN1c1ccc(N)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> CC(C)c1ccccc1N1CC2CCC[NH+]2CC1C </SMILES> | {"source_smiles": "CC1C[NH+]2CCCC2CN1c1ccc(N)cc1", "properties": {"plogp": {"source": -3.24, "target": -1.98, "change": 1.26}, "qed": {"source": 0.69, "target": 0.85, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.53, "target": 0.91, "change": 0.38}, "mutagenicity": {"so... | bbbp+plogp+qed | CC1C[NH+]2CCCC2CN1c1ccc(N)cc1 | CC(C)c1ccccc1N1CC2CCC[NH+]2CC1C | {
"plogp": {
"source": -3.24,
"target": -1.98,
"change": 1.26
},
"qed": {
"source": 0.69,
"target": 0.85,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.53,
"target": 0.91,
"change": 0.38
},
"mutagenic... | 1 | train | seen | CC(C)c1ccccc1N1CC2CCC[NH+]2CC1C | bbbp+plogp+qed |
mumoinstruct:train:8a0db43a32ed0055 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCCN(CCO)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(C)CC1 </SMILES> | {"source_smiles": "COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCCN(CCO)CC1", "properties": {"plogp": {"source": -2.91, "target": 0.88, "change": 3.79}, "qed": {"source": 0.48, "target": 0.65, "change": 0.17}, "drd2": {"source": 0.32, "target": 0.1, "change": -0.22}, "bbbp": {"source": 0.47, "target": 0.72, "change": 0.25... | bbbp+plogp+qed | COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCCN(CCO)CC1 | COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(C)CC1 | {
"plogp": {
"source": -2.91,
"target": 0.88,
"change": 3.79
},
"qed": {
"source": 0.48,
"target": 0.65,
"change": 0.17
},
"drd2": {
"source": 0.32,
"target": 0.1,
"change": -0.22
},
"bbbp": {
"source": 0.47,
"target": 0.72,
"change": 0.25
},
"mutagenici... | 1 | train | seen | COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(C)CC1 | bbbp+plogp+qed |
mumoinstruct:train:8c6e117b6de5e972 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccccc1N1CCOCC1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> O=C(Nc1ccccc1N1CCOCC1)c1cccc(F)c1 </SMILES> | {"source_smiles": "O=C(Nc1ccccc1N1CCOCC1)c1cccc(S(=O)(=O)N2CCCCCC2)c1", "properties": {"plogp": {"source": -1.52, "target": 2.07, "change": 3.59}, "qed": {"source": 0.77, "target": 0.95, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.75, "target": 0.99, "change": 0.24}, "mu... | bbbp+plogp+qed | O=C(Nc1ccccc1N1CCOCC1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 | O=C(Nc1ccccc1N1CCOCC1)c1cccc(F)c1 | {
"plogp": {
"source": -1.52,
"target": 2.07,
"change": 3.59
},
"qed": {
"source": 0.77,
"target": 0.95,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.75,
"target": 0.99,
"change": 0.24
},
"mutagenicity": {
... | 1 | train | seen | O=C(Nc1ccccc1N1CCOCC1)c1cccc(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:6bd16f101d6d0a5d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH2+]C(C)Cc1nc(C2C[NH+](C)CCN2C)no1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CC(Br)Cc1nc(C2C[NH+](C)CCN2C)no1 </SMILES> | {"source_smiles": "C[NH2+]C(C)Cc1nc(C2C[NH+](C)CCN2C)no1", "properties": {"plogp": {"source": -6.38, "target": -4.16, "change": 2.22}, "qed": {"source": 0.63, "target": 0.79, "change": 0.16}, "drd2": {"source": 0.04, "target": 0.03, "change": -0.01}, "bbbp": {"source": 0.5, "target": 0.87, "change": 0.37}, "mutagenicit... | bbbp+plogp+qed | C[NH2+]C(C)Cc1nc(C2C[NH+](C)CCN2C)no1 | CC(Br)Cc1nc(C2C[NH+](C)CCN2C)no1 | {
"plogp": {
"source": -6.38,
"target": -4.16,
"change": 2.22
},
"qed": {
"source": 0.63,
"target": 0.79,
"change": 0.16
},
"drd2": {
"source": 0.04,
"target": 0.03,
"change": -0.01
},
"bbbp": {
"source": 0.5,
"target": 0.87,
"change": 0.37
},
"mutagenic... | 2 | train | seen | CC(Br)Cc1nc(C2C[NH+](C)CCN2C)no1 | bbbp+plogp+qed |
mumoinstruct:train:3e7501b8694ccd29 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C#CCOc1ccc(F)cc1NC(=O)C(=O)NC(C)C[NH+]1CCCC(C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> C#CCOc1ccc(F)cc1NC(=O)C(=O)NC(C)Cc1ccc(F)cc1 </SMILES> | {"source_smiles": "C#CCOc1ccc(F)cc1NC(=O)C(=O)NC(C)C[NH+]1CCCC(C)C1", "properties": {"plogp": {"source": -2.79, "target": 0.72, "change": 3.51}, "qed": {"source": 0.5, "target": 0.61, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.77, "change": 0.38}, "mutag... | bbbp+plogp+qed | C#CCOc1ccc(F)cc1NC(=O)C(=O)NC(C)C[NH+]1CCCC(C)C1 | C#CCOc1ccc(F)cc1NC(=O)C(=O)NC(C)Cc1ccc(F)cc1 | {
"plogp": {
"source": -2.79,
"target": 0.72,
"change": 3.51
},
"qed": {
"source": 0.5,
"target": 0.61,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.77,
"change": 0.38
},
"mutagenicity": {
... | 0 | train | seen | C#CCOc1ccc(F)cc1NC(=O)C(=O)NC(C)Cc1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:7476e1a2bf9c8da6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)C1CCCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=C(Nc1ccc(Cl)cc1N1CCOCC1)C1CCCO1 </SMILES> | {"source_smiles": "O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)C1CCCO1", "properties": {"plogp": {"source": -0.78, "target": 0.63, "change": 1.41}, "qed": {"source": 0.74, "target": 0.93, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.98, "change": 0.32}, "muta... | bbbp+plogp+qed | O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)C1CCCO1 | O=C(Nc1ccc(Cl)cc1N1CCOCC1)C1CCCO1 | {
"plogp": {
"source": -0.78,
"target": 0.63,
"change": 1.41
},
"qed": {
"source": 0.74,
"target": 0.93,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.98,
"change": 0.32
},
"mutagenicity": {
... | 5 | train | seen | O=C(Nc1ccc(Cl)cc1N1CCOCC1)C1CCCO1 | bbbp+plogp+qed |
mumoinstruct:train:5965f54dfaa12bab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and i... | <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1", "properties": {"plogp": {"source": 0.58, "target": 2.04, "change": 1.46}, "qed": {"source": 0.55, "target": 0.69, "change": 0.14}, "drd2": {"source": 0.25, "target": 1.0, "change": 0.75}, "bbbp": {"source": 0.71, "target": 0.93, "c... | bbbp+plogp+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(Cl)cc1 | {
"plogp": {
"source": 0.58,
"target": 2.04,
"change": 1.46
},
"qed": {
"source": 0.55,
"target": 0.69,
"change": 0.14
},
"drd2": {
"source": 0.25,
"target": 1,
"change": 0.75
},
"bbbp": {
"source": 0.71,
"target": 0.93,
"change": 0.22
},
"mutagenicity":... | 2 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:40dd1dcb514b0859 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(C#N)no4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(c4ccccc4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(C#N)no4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.03, "target": 0.72, "change": 1.75}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.4, "target": 0.67, "change": ... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(C#N)no4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(c4ccccc4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.03,
"target": 0.72,
"change": 1.75
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.4,
"target": 0.67,
"change": 0.27
},
"mutagenicity": {
... | 1 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(c4ccccc4)CC3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:33106751deb8dc2a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)Cc1cccc(C(=O)Nc2cccc(CC[NH+]3CCCC3)c2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> COc1cc(C(=O)Nc2cccc(CC[NH+]3CCCC3)c2)ccc1F </SMILES> | {"source_smiles": "C[NH+](C)Cc1cccc(C(=O)Nc2cccc(CC[NH+]3CCCC3)c2)c1", "properties": {"plogp": {"source": -1.9, "target": 0.04, "change": 1.94}, "qed": {"source": 0.68, "target": 0.85, "change": 0.17}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.47, "target": 0.71, "change": 0.24}, "... | bbbp+plogp+qed | C[NH+](C)Cc1cccc(C(=O)Nc2cccc(CC[NH+]3CCCC3)c2)c1 | COc1cc(C(=O)Nc2cccc(CC[NH+]3CCCC3)c2)ccc1F | {
"plogp": {
"source": -1.9,
"target": 0.04,
"change": 1.94
},
"qed": {
"source": 0.68,
"target": 0.85,
"change": 0.17
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.47,
"target": 0.71,
"change": 0.24
},
"mutagenici... | 4 | train | seen | COc1cc(C(=O)Nc2cccc(CC[NH+]3CCCC3)c2)ccc1F | 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(c3cccc(C(F)(F)F)n3)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N(C)C4CCOCC4)n3)C2)cc1", "properties": {"plogp": {"source": 0.07, "target": 1.18, "change": 1.11}, "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(c3cccc(C(F)(F)F)n3)C2)cc1 | {
"plogp": {
"source": 0.07,
"target": 1.18,
"change": 1.11
},
"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(c3cccc(C(F)(F)F)n3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:23625849c11d6aed | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)c1ccccc1NS(=O)(=O)c1ccc(S(N)(=O)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> COC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 </SMILES> | {"source_smiles": "COC(=O)c1ccccc1NS(=O)(=O)c1ccc(S(N)(=O)=O)cc1", "properties": {"plogp": {"source": 0.54, "target": 1.82, "change": 1.28}, "qed": {"source": 0.75, "target": 0.88, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.85, "change": 0.31}, "mutageni... | bbbp+plogp+qed | COC(=O)c1ccccc1NS(=O)(=O)c1ccc(S(N)(=O)=O)cc1 | COC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 | {
"plogp": {
"source": 0.54,
"target": 1.82,
"change": 1.28
},
"qed": {
"source": 0.75,
"target": 0.88,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.85,
"change": 0.31
},
"mutagenicity": {
... | 1 | train | seen | COC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:c73794d1f7775fe5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(OS(N)(=O)=O)c(OS(N)(=O)=O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CC(C)Cc1cc(C(C)(C)C)ccc1OS(N)(=O)=O </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(OS(N)(=O)=O)c(OS(N)(=O)=O)c1", "properties": {"plogp": {"source": -0.85, "target": 1.24, "change": 2.09}, "qed": {"source": 0.81, "target": 0.92, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.62, "target": 0.86, "change": 0.24}, "mutagenici... | bbbp+plogp+qed | CC(C)(C)c1ccc(OS(N)(=O)=O)c(OS(N)(=O)=O)c1 | CC(C)Cc1cc(C(C)(C)C)ccc1OS(N)(=O)=O | {
"plogp": {
"source": -0.85,
"target": 1.24,
"change": 2.09
},
"qed": {
"source": 0.81,
"target": 0.92,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 0.86,
"change": 0.24
},
"mutagenicity": {
... | 2 | train | seen | CC(C)Cc1cc(C(C)(C)C)ccc1OS(N)(=O)=O | bbbp+plogp+qed |
mumoinstruct:train:3382c8d66b6bf0fa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(O)C[NH+](C)C1CC(C)(OC)C1(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> CCC(O)C[NH+](c1cc(F)cc(F)c1)C1CC(C)(OC)C1(C)C </SMILES> | {"source_smiles": "CCC(O)C[NH+](C)C1CC(C)(OC)C1(C)C", "properties": {"plogp": {"source": -3.99, "target": -2.22, "change": 1.77}, "qed": {"source": 0.72, "target": 0.84, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.02, "change": 0.02}, "bbbp": {"source": 0.53, "target": 0.9, "change": 0.37}, "mutagenicity": {"s... | bbbp+plogp+qed | CCC(O)C[NH+](C)C1CC(C)(OC)C1(C)C | CCC(O)C[NH+](c1cc(F)cc(F)c1)C1CC(C)(OC)C1(C)C | {
"plogp": {
"source": -3.99,
"target": -2.22,
"change": 1.77
},
"qed": {
"source": 0.72,
"target": 0.84,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.02,
"change": 0.02
},
"bbbp": {
"source": 0.53,
"target": 0.9,
"change": 0.37
},
"mutagenicity"... | 2 | train | seen | CCC(O)C[NH+](c1cc(F)cc(F)c1)C1CC(C)(OC)C1(C)C | bbbp+plogp+qed |
mumoinstruct:train:9470e72c43a8ddfd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)c1nc(CN2CCC([NH3+])C2)cc(=O)[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CC(C)c1nc(CN2CCC(c3cccc(Br)c3)C2)cc(=O)[nH]1 </SMILES> | {"source_smiles": "CC(C)c1nc(CN2CCC([NH3+])C2)cc(=O)[nH]1", "properties": {"plogp": {"source": -2.83, "target": 1.02, "change": 3.85}, "qed": {"source": 0.76, "target": 0.89, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.17, "change": 0.17}, "bbbp": {"source": 0.51, "target": 0.96, "change": 0.45}, "mutagenicity... | bbbp+plogp+qed | CC(C)c1nc(CN2CCC([NH3+])C2)cc(=O)[nH]1 | CC(C)c1nc(CN2CCC(c3cccc(Br)c3)C2)cc(=O)[nH]1 | {
"plogp": {
"source": -2.83,
"target": 1.02,
"change": 3.85
},
"qed": {
"source": 0.76,
"target": 0.89,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0.17,
"change": 0.17
},
"bbbp": {
"source": 0.51,
"target": 0.96,
"change": 0.45
},
"mutagenicity"... | 5 | train | seen | CC(C)c1nc(CN2CCC(c3cccc(Br)c3)C2)cc(=O)[nH]1 | bbbp+plogp+qed |
mumoinstruct:train:98fe98a1e159b6cb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(NC(=O)c2n[nH]c(=O)[nH]2)C2CCOCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCC(=O)NC(c1ccc(OC)cc1)C1CCOCC1 </SMILES> | {"source_smiles": "COc1ccc(C(NC(=O)c2n[nH]c(=O)[nH]2)C2CCOCC2)cc1", "properties": {"plogp": {"source": -0.92, "target": 0.95, "change": 1.87}, "qed": {"source": 0.76, "target": 0.9, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.94, "change": 0.37}, "mutagen... | bbbp+plogp+qed | COc1ccc(C(NC(=O)c2n[nH]c(=O)[nH]2)C2CCOCC2)cc1 | CCC(=O)NC(c1ccc(OC)cc1)C1CCOCC1 | {
"plogp": {
"source": -0.92,
"target": 0.95,
"change": 1.87
},
"qed": {
"source": 0.76,
"target": 0.9,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.94,
"change": 0.37
},
"mutagenicity": {
... | 4 | train | seen | CCC(=O)NC(c1ccc(OC)cc1)C1CCOCC1 | bbbp+plogp+qed |
mumoinstruct:train:249b979c34cfbb31 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 </SMILES> | {"source_smiles": "O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1", "properties": {"plogp": {"source": 1.67, "target": 2.68, "change": 1.01}, "qed": {"source": 0.25, "target": 0.37, "change": 0.12}, "drd2": {"source": 0.31, "target": 0.96, "change": 0.65}, "bbbp": {"source": 0.38, "target": 0.62, "chang... | bbbp+plogp+qed | O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 | O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 | {
"plogp": {
"source": 1.67,
"target": 2.68,
"change": 1.01
},
"qed": {
"source": 0.25,
"target": 0.37,
"change": 0.12
},
"drd2": {
"source": 0.31,
"target": 0.96,
"change": 0.65
},
"bbbp": {
"source": 0.38,
"target": 0.62,
"change": 0.24
},
"mutagenicit... | 2 | train | seen | O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:185063d0ddce7995 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc3c(c2)CCCc2c(NC(C)C)n[nH]c2-3)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC(=O)NCC1CN(c2ccc3c(c2)CCC3=O)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc3c(c2)CCCc2c(NC(C)C)n[nH]c2-3)C(=O)O1", "properties": {"plogp": {"source": -3.32, "target": -0.41, "change": 2.91}, "qed": {"source": 0.72, "target": 0.91, "change": 0.19}, "drd2": {"source": 0.03, "target": 0.0, "change": -0.03}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc3c(c2)CCCc2c(NC(C)C)n[nH]c2-3)C(=O)O1 | CC(=O)NCC1CN(c2ccc3c(c2)CCC3=O)C(=O)O1 | {
"plogp": {
"source": -3.32,
"target": -0.41,
"change": 2.91
},
"qed": {
"source": 0.72,
"target": 0.91,
"change": 0.19
},
"drd2": {
"source": 0.03,
"target": 0,
"change": -0.03
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenicit... | 2 | train | seen | CC(=O)NCC1CN(c2ccc3c(c2)CCC3=O)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:6e309b91dce7f132 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)NCc1nccc2ccccc12)C(C)(C)C[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CC(NC(=O)NCc1nccc2ccccc12)C(C)(C)C(C)(C)C </SMILES> | {"source_smiles": "CC(NC(=O)NCc1nccc2ccccc12)C(C)(C)C[NH+](C)C", "properties": {"plogp": {"source": -1.2, "target": 1.63, "change": 2.83}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.75, "target": 0.96, "change": 0.21}, "mutagenici... | bbbp+plogp+qed | CC(NC(=O)NCc1nccc2ccccc12)C(C)(C)C[NH+](C)C | CC(NC(=O)NCc1nccc2ccccc12)C(C)(C)C(C)(C)C | {
"plogp": {
"source": -1.2,
"target": 1.63,
"change": 2.83
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.75,
"target": 0.96,
"change": 0.21
},
"mutagenicity": {
... | 0 | train | seen | CC(NC(=O)NCc1nccc2ccccc12)C(C)(C)C(C)(C)C | bbbp+plogp+qed |
mumoinstruct:train:d55912a65b3c6c28 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH2+]CCNc1ccc([N+](=O)[O-])c(N)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CNC(=O)CNc1ccc([N+](=O)[O-])c(N)n1 </SMILES> | {"source_smiles": "C[NH2+]CCNc1ccc([N+](=O)[O-])c(N)n1", "properties": {"plogp": {"source": -2.73, "target": -0.98, "change": 1.75}, "qed": {"source": 0.34, "target": 0.48, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.78, "change": 0.29}, "mutagenicity": {... | bbbp+plogp+qed | C[NH2+]CCNc1ccc([N+](=O)[O-])c(N)n1 | CNC(=O)CNc1ccc([N+](=O)[O-])c(N)n1 | {
"plogp": {
"source": -2.73,
"target": -0.98,
"change": 1.75
},
"qed": {
"source": 0.34,
"target": 0.48,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.78,
"change": 0.29
},
"mutagenicity": {
... | 5 | train | seen | CNC(=O)CNc1ccc([N+](=O)[O-])c(N)n1 | bbbp+plogp+qed |
mumoinstruct:train:915064a30a0b985d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(Cc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.6, "change": 2.0}, "qed": {"source": 0.34, "target": 0.64, "change": 0.3}, "drd2": {"source": 0.06, "target": 0.4, "change": 0.34}, "bbbp": {"source": 0.52, "target": 0.8, "change":... | bbbp+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(Cc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -19.6,
"change": 2
},
"qed": {
"source": 0.34,
"target": 0.64,
"change": 0.3
},
"drd2": {
"source": 0.06,
"target": 0.4,
"change": 0.34
},
"bbbp": {
"source": 0.52,
"target": 0.8,
"change": 0.28
},
"mutagenicity": ... | 2 | train | seen | O=C(Cc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+plogp+qed |
mumoinstruct:train:1850c2463f7e37aa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)C1CSC(c2ccc(O)cc2)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> CC(C)c1ccc(C2NC(C(=O)O)CS2)cc1 </SMILES> | {"source_smiles": "O=C(O)C1CSC(c2ccc(O)cc2)N1", "properties": {"plogp": {"source": -0.81, "target": 0.28, "change": 1.09}, "qed": {"source": 0.7, "target": 0.87, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.41, "target": 0.67, "change": 0.26}, "mutagenicity": {"source"... | bbbp+plogp+qed | O=C(O)C1CSC(c2ccc(O)cc2)N1 | CC(C)c1ccc(C2NC(C(=O)O)CS2)cc1 | {
"plogp": {
"source": -0.81,
"target": 0.28,
"change": 1.09
},
"qed": {
"source": 0.7,
"target": 0.87,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.41,
"target": 0.67,
"change": 0.26
},
"mutagenicity"... | 4 | train | seen | CC(C)c1ccc(C2NC(C(=O)O)CS2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:f7039fddb8208e28 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)NCC1CN2CCCCC2CO1)C(C)(C)C[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CC(NC(=O)NCC1CN2CCCCC2CO1)C(C)(C)C </SMILES> | {"source_smiles": "CC(NC(=O)NCC1CN2CCCCC2CO1)C(C)(C)C[NH+](C)C", "properties": {"plogp": {"source": -3.18, "target": -0.75, "change": 2.43}, "qed": {"source": 0.64, "target": 0.84, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.98, "change": 0.25}, "mutagen... | bbbp+plogp+qed | CC(NC(=O)NCC1CN2CCCCC2CO1)C(C)(C)C[NH+](C)C | CC(NC(=O)NCC1CN2CCCCC2CO1)C(C)(C)C | {
"plogp": {
"source": -3.18,
"target": -0.75,
"change": 2.43
},
"qed": {
"source": 0.64,
"target": 0.84,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.98,
"change": 0.25
},
"mutagenicity"... | 5 | train | seen | CC(NC(=O)NCC1CN2CCCCC2CO1)C(C)(C)C | bbbp+plogp+qed |
mumoinstruct:train:b6839c9e121e4aef | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCCl)Nc1cccc(C(=O)O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> O=C(NCCCl)Nc1cccc(Oc2ccccc2)c1 </SMILES> | {"source_smiles": "O=C(NCCCl)Nc1cccc(C(=O)O)c1", "properties": {"plogp": {"source": 1.16, "target": 2.68, "change": 1.52}, "qed": {"source": 0.7, "target": 0.82, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.97, "change": 0.25}, "mutagenicity": {"source": 0... | bbbp+plogp+qed | O=C(NCCCl)Nc1cccc(C(=O)O)c1 | O=C(NCCCl)Nc1cccc(Oc2ccccc2)c1 | {
"plogp": {
"source": 1.16,
"target": 2.68,
"change": 1.52
},
"qed": {
"source": 0.7,
"target": 0.82,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.97,
"change": 0.25
},
"mutagenicity": {
... | 0 | train | seen | O=C(NCCCl)Nc1cccc(Oc2ccccc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:07d490249e119bc0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 </SMILES> | {"source_smiles": "O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12", "properties": {"plogp": {"source": -0.59, "target": 1.62, "change": 2.21}, "qed": {"source": 0.22, "target": 0.49, "change": 0.27}, "drd2": {"source": 0.27, "target": 0.92, "change": 0.65}, "bbbp": {"source": 0.19, "target"... | bbbp+plogp+qed | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | {
"plogp": {
"source": -0.59,
"target": 1.62,
"change": 2.21
},
"qed": {
"source": 0.22,
"target": 0.49,
"change": 0.27
},
"drd2": {
"source": 0.27,
"target": 0.92,
"change": 0.65
},
"bbbp": {
"source": 0.19,
"target": 0.74,
"change": 0.55
},
"mutagenici... | 4 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | bbbp+plogp+qed |
mumoinstruct:train:b9bf0cb43b777f48 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc3c(c2)CCCc2c(NC(C)C)n[nH]c2-3)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC(=O)NCC1CN(c2ccc3c(c2)CCC3)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc3c(c2)CCCc2c(NC(C)C)n[nH]c2-3)C(=O)O1", "properties": {"plogp": {"source": -3.32, "target": 0.02, "change": 3.34}, "qed": {"source": 0.72, "target": 0.91, "change": 0.19}, "drd2": {"source": 0.03, "target": 0.01, "change": -0.02}, "bbbp": {"source": 0.76, "target": 0.99, "change": 0... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc3c(c2)CCCc2c(NC(C)C)n[nH]c2-3)C(=O)O1 | CC(=O)NCC1CN(c2ccc3c(c2)CCC3)C(=O)O1 | {
"plogp": {
"source": -3.32,
"target": 0.02,
"change": 3.34
},
"qed": {
"source": 0.72,
"target": 0.91,
"change": 0.19
},
"drd2": {
"source": 0.03,
"target": 0.01,
"change": -0.02
},
"bbbp": {
"source": 0.76,
"target": 0.99,
"change": 0.23
},
"mutagenic... | 5 | train | seen | CC(=O)NCC1CN(c2ccc3c(c2)CCC3)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:42d34c2cfb14bbfa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)NCC1CCC(O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C </SMILES> | {"source_smiles": "COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)NCC1CCC(O)C1", "properties": {"plogp": {"source": 0.11, "target": 1.44, "change": 1.33}, "qed": {"source": 0.22, "target": 0.41, "change": 0.19}, "drd2": {"source": 0.12, "target": 0.34, "change": 0.22}, "bbbp": {"source": 0.53, "target... | bbbp+plogp+qed | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)NCC1CCC(O)C1 | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | {
"plogp": {
"source": 0.11,
"target": 1.44,
"change": 1.33
},
"qed": {
"source": 0.22,
"target": 0.41,
"change": 0.19
},
"drd2": {
"source": 0.12,
"target": 0.34,
"change": 0.22
},
"bbbp": {
"source": 0.53,
"target": 0.78,
"change": 0.25
},
"mutagenicit... | 5 | train | seen | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | bbbp+plogp+qed |
mumoinstruct:train:b5f50b9e176e99cf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1c(C2COCC2O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CN1CC(F)(F)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C </SMILES> | {"source_smiles": "Cn1c(C2COCC2O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O", "properties": {"plogp": {"source": -1.9, "target": -0.71, "change": 1.19}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.47, "target": 0.86, "change": 0.39}, "mutage... | bbbp+plogp+qed | Cn1c(C2COCC2O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O | CN1CC(F)(F)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C | {
"plogp": {
"source": -1.9,
"target": -0.71,
"change": 1.19
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.47,
"target": 0.86,
"change": 0.39
},
"mutagenicity"... | 2 | train | seen | CN1CC(F)(F)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C | bbbp+plogp+qed |
mumoinstruct:train:fc5caf92dfe74bf7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(OC)c(CNC(=O)C2CCCN(C3[NH+]=c4ccccc4=[NH+]3)C2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> COc1ccc(OC)c(CNC(=O)C2CCCN(I)C2)c1 </SMILES> | {"source_smiles": "COc1ccc(OC)c(CNC(=O)C2CCCN(C3[NH+]=c4ccccc4=[NH+]3)C2)c1", "properties": {"plogp": {"source": -4.27, "target": 0.37, "change": 4.64}, "qed": {"source": 0.5, "target": 0.61, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.68, "target": 0.92, "change": 0.... | bbbp+plogp+qed | COc1ccc(OC)c(CNC(=O)C2CCCN(C3[NH+]=c4ccccc4=[NH+]3)C2)c1 | COc1ccc(OC)c(CNC(=O)C2CCCN(I)C2)c1 | {
"plogp": {
"source": -4.27,
"target": 0.37,
"change": 4.64
},
"qed": {
"source": 0.5,
"target": 0.61,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.68,
"target": 0.92,
"change": 0.24
},
"mutagenicity"... | 5 | train | seen | COc1ccc(OC)c(CNC(=O)C2CCCN(I)C2)c1 | bbbp+plogp+qed |
mumoinstruct:train:266874c851139ed5 | 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> CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccccc3)ccc21 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc21", "properties": {"plogp": {"source": 0.25, "target": 1.48, "change": 1.23}, "qed": {"source": 0.8, "target": 0.94, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.97, "change": 0.3}, "muta... | bbbp+plogp+qed | CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc21 | CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccccc3)ccc21 | {
"plogp": {
"source": 0.25,
"target": 1.48,
"change": 1.23
},
"qed": {
"source": 0.8,
"target": 0.94,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.97,
"change": 0.3
},
"mutagenicity": {
"... | 5 | train | seen | CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccccc3)ccc21 | bbbp+plogp+qed |
mumoinstruct:train:08bbc6a5f9184c80 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])COc1ccc(S(=O)(=O)NCC2CCCO2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> O=S(=O)(NCC1CCCO1)c1ccccc1 </SMILES> | {"source_smiles": "O=C([O-])COc1ccc(S(=O)(=O)NCC2CCCO2)cc1", "properties": {"plogp": {"source": -1.85, "target": 0.23, "change": 2.08}, "qed": {"source": 0.71, "target": 0.86, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.96, "change": 0.4}, "mutagenicity":... | bbbp+plogp+qed | O=C([O-])COc1ccc(S(=O)(=O)NCC2CCCO2)cc1 | O=S(=O)(NCC1CCCO1)c1ccccc1 | {
"plogp": {
"source": -1.85,
"target": 0.23,
"change": 2.08
},
"qed": {
"source": 0.71,
"target": 0.86,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.96,
"change": 0.4
},
"mutagenicity": {
... | 1 | train | seen | O=S(=O)(NCC1CCCO1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:32f50c77c714f4ad | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCCn1ccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> O=C(NCCCn1ccnc1)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "O=C(NCCCn1ccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1", "properties": {"plogp": {"source": 0.06, "target": 1.57, "change": 1.51}, "qed": {"source": 0.72, "target": 0.84, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.52, "target": 0.76, "change": 0.24}, "mutagenici... | bbbp+plogp+qed | O=C(NCCCn1ccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | O=C(NCCCn1ccnc1)c1ccc(Cl)cc1 | {
"plogp": {
"source": 0.06,
"target": 1.57,
"change": 1.51
},
"qed": {
"source": 0.72,
"target": 0.84,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.52,
"target": 0.76,
"change": 0.24
},
"mutagenicity": {
... | 5 | train | seen | O=C(NCCCn1ccnc1)c1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:225158af347b1a08 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(NCC(C)[NH+](C)C)cc(C(=O)[O-])c1N </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> COCC(C)CNc1cc(C)c(N)c(C(=O)[O-])c1 </SMILES> | {"source_smiles": "Cc1cc(NCC(C)[NH+](C)C)cc(C(=O)[O-])c1N", "properties": {"plogp": {"source": -3.9, "target": -1.44, "change": 2.46}, "qed": {"source": 0.58, "target": 0.72, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.08, "target": 0.74, "change": 0.66}, "mutagenicit... | bbbp+plogp+qed | Cc1cc(NCC(C)[NH+](C)C)cc(C(=O)[O-])c1N | COCC(C)CNc1cc(C)c(N)c(C(=O)[O-])c1 | {
"plogp": {
"source": -3.9,
"target": -1.44,
"change": 2.46
},
"qed": {
"source": 0.58,
"target": 0.72,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.08,
"target": 0.74,
"change": 0.66
},
"mutagenicity... | 4 | train | seen | COCC(C)CNc1cc(C)c(N)c(C(=O)[O-])c1 | bbbp+plogp+qed |
mumoinstruct:train:cd13b969ac39efeb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC([NH2+]CC1(C)CCCO1)C(C)C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CC([NH2+]CC1(C)CCCO1)C(C)C(=O)Nc1ccccc1 </SMILES> | {"source_smiles": "CC([NH2+]CC1(C)CCCO1)C(C)C(=O)[O-]", "properties": {"plogp": {"source": -5.08, "target": -1.51, "change": 3.57}, "qed": {"source": 0.63, "target": 0.84, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.36, "target": 0.86, "change": 0.5}, "mutagenicity": {"s... | bbbp+plogp+qed | CC([NH2+]CC1(C)CCCO1)C(C)C(=O)[O-] | CC([NH2+]CC1(C)CCCO1)C(C)C(=O)Nc1ccccc1 | {
"plogp": {
"source": -5.08,
"target": -1.51,
"change": 3.57
},
"qed": {
"source": 0.63,
"target": 0.84,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.36,
"target": 0.86,
"change": 0.5
},
"mutagenicity": {
... | 2 | train | seen | CC([NH2+]CC1(C)CCCO1)C(C)C(=O)Nc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:ca5a766d513e768f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)CC1NC(C(=O)NCCC(C)(O)CO)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> CN1CCC(NC(=O)C2NC(CC(C)(C)C)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)CC1 </SMILES> | {"source_smiles": "CC(C)(C)CC1NC(C(=O)NCCC(C)(O)CO)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12", "properties": {"plogp": {"source": -0.72, "target": 0.29, "change": 1.01}, "qed": {"source": 0.35, "target": 0.49, "change": 0.14}, "drd2": {"source": 0.04, "target": 0.29, "change": 0.25}, "bbbp": {"source": 0.57, "target": 0.9... | bbbp+plogp+qed | CC(C)(C)CC1NC(C(=O)NCCC(C)(O)CO)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12 | CN1CCC(NC(=O)C2NC(CC(C)(C)C)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)CC1 | {
"plogp": {
"source": -0.72,
"target": 0.29,
"change": 1.01
},
"qed": {
"source": 0.35,
"target": 0.49,
"change": 0.14
},
"drd2": {
"source": 0.04,
"target": 0.29,
"change": 0.25
},
"bbbp": {
"source": 0.57,
"target": 0.91,
"change": 0.34
},
"mutagenici... | 0 | train | seen | CN1CCC(NC(=O)C2NC(CC(C)(C)C)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)CC1 | bbbp+plogp+qed |
mumoinstruct:train:5bc1b18535b7091e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC([NH2+]C2CCCCC2O)CN1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> CC1CC([NH2+]C2CC2C2CCCCC2)CN1C </SMILES> | {"source_smiles": "CC1CC([NH2+]C2CCCCC2O)CN1C", "properties": {"plogp": {"source": -3.92, "target": -2.53, "change": 1.39}, "qed": {"source": 0.67, "target": 0.79, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.89, "change": 0.34}, "mutagenicity": {"source... | bbbp+plogp+qed | CC1CC([NH2+]C2CCCCC2O)CN1C | CC1CC([NH2+]C2CC2C2CCCCC2)CN1C | {
"plogp": {
"source": -3.92,
"target": -2.53,
"change": 1.39
},
"qed": {
"source": 0.67,
"target": 0.79,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.89,
"change": 0.34
},
"mutagenicity... | 0 | train | seen | CC1CC([NH2+]C2CC2C2CCCCC2)CN1C | bbbp+plogp+qed |
mumoinstruct:train:1a1c00b45cf29b9d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c(c1OC1OC(CO)C(O)C(O)C1O)CN1CCc3cc4c(cc3C1C2)OCO4 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> COc1ccc2c(c1O)CN1CCc3cc4c(cc3C1C2)OCO4 </SMILES> | {"source_smiles": "COc1ccc2c(c1OC1OC(CO)C(O)C(O)C1O)CN1CCc3cc4c(cc3C1C2)OCO4", "properties": {"plogp": {"source": -2.74, "target": 0.41, "change": 3.15}, "qed": {"source": 0.48, "target": 0.87, "change": 0.39}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.38, "target": 0.97, "change": ... | bbbp+plogp+qed | COc1ccc2c(c1OC1OC(CO)C(O)C(O)C1O)CN1CCc3cc4c(cc3C1C2)OCO4 | COc1ccc2c(c1O)CN1CCc3cc4c(cc3C1C2)OCO4 | {
"plogp": {
"source": -2.74,
"target": 0.41,
"change": 3.15
},
"qed": {
"source": 0.48,
"target": 0.87,
"change": 0.39
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.38,
"target": 0.97,
"change": 0.59
},
"mutagenici... | 5 | train | seen | COc1ccc2c(c1O)CN1CCc3cc4c(cc3C1C2)OCO4 | bbbp+plogp+qed |
mumoinstruct:train:8214b33e86bd3893 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CC=C1c2ccccc2N=C(N2CC[N+]([O-])(CCO)CC2)c2ccccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCN1CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 </SMILES> | {"source_smiles": "N#CC=C1c2ccccc2N=C(N2CC[N+]([O-])(CCO)CC2)c2ccccc21", "properties": {"plogp": {"source": -3.41, "target": -1.84, "change": 1.57}, "qed": {"source": 0.5, "target": 0.74, "change": 0.24}, "drd2": {"source": 0.03, "target": 0.71, "change": 0.68}, "bbbp": {"source": 0.4, "target": 0.99, "change": 0.59}, ... | bbbp+plogp+qed | N#CC=C1c2ccccc2N=C(N2CC[N+]([O-])(CCO)CC2)c2ccccc21 | CCN1CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 | {
"plogp": {
"source": -3.41,
"target": -1.84,
"change": 1.57
},
"qed": {
"source": 0.5,
"target": 0.74,
"change": 0.24
},
"drd2": {
"source": 0.03,
"target": 0.71,
"change": 0.68
},
"bbbp": {
"source": 0.4,
"target": 0.99,
"change": 0.59
},
"mutagenicit... | 0 | train | seen | CCN1CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 | bbbp+plogp+qed |
mumoinstruct:train:bc83abe847c85817 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CC(=O)Nc1cccnc1C(=O)Nc1nccs1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> O=C(Nc1nccs1)c1ncccc1NC(=O)C1CCC1 </SMILES> | {"source_smiles": "O=C(O)CC(=O)Nc1cccnc1C(=O)Nc1nccs1", "properties": {"plogp": {"source": 0.22, "target": 1.29, "change": 1.07}, "qed": {"source": 0.71, "target": 0.91, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.46, "target": 0.88, "change": 0.42}, "mutagenicity": {"sou... | bbbp+plogp+qed | O=C(O)CC(=O)Nc1cccnc1C(=O)Nc1nccs1 | O=C(Nc1nccs1)c1ncccc1NC(=O)C1CCC1 | {
"plogp": {
"source": 0.22,
"target": 1.29,
"change": 1.07
},
"qed": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.46,
"target": 0.88,
"change": 0.42
},
"mutagenicity": {
... | 5 | train | seen | O=C(Nc1nccs1)c1ncccc1NC(=O)C1CCC1 | bbbp+plogp+qed |
mumoinstruct:train:3acf7a936f9b3979 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)Nc1ccc(Cl)c(NC(=O)NCCCC[NH+]2CC(C)CC(C)C2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC(=O)Nc1ccc(Cl)c(NC(=O)NCCCC2CCCC2)c1 </SMILES> | {"source_smiles": "CC(=O)Nc1ccc(Cl)c(NC(=O)NCCCC[NH+]2CC(C)CC(C)C2)c1", "properties": {"plogp": {"source": -0.7, "target": 2.81, "change": 3.51}, "qed": {"source": 0.54, "target": 0.67, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.7, "target": 0.98, "change": 0.28}, "m... | bbbp+plogp+qed | CC(=O)Nc1ccc(Cl)c(NC(=O)NCCCC[NH+]2CC(C)CC(C)C2)c1 | CC(=O)Nc1ccc(Cl)c(NC(=O)NCCCC2CCCC2)c1 | {
"plogp": {
"source": -0.7,
"target": 2.81,
"change": 3.51
},
"qed": {
"source": 0.54,
"target": 0.67,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.7,
"target": 0.98,
"change": 0.28
},
"mutagenicity":... | 1 | train | seen | CC(=O)Nc1ccc(Cl)c(NC(=O)NCCCC2CCCC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:330014504ddf6f1e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)CN1C(=O)c2ccc(C(=O)Nc3cnc(O)nc3O)cc2C1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC(C)CN1C(=O)c2ccc(C(=O)Nc3ccncc3)cc2C1=O </SMILES> | {"source_smiles": "CC(C)CN1C(=O)c2ccc(C(=O)Nc3cnc(O)nc3O)cc2C1=O", "properties": {"plogp": {"source": -0.14, "target": 1.47, "change": 1.61}, "qed": {"source": 0.71, "target": 0.88, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.94, "change": 0.38}, "mutagen... | bbbp+plogp+qed | CC(C)CN1C(=O)c2ccc(C(=O)Nc3cnc(O)nc3O)cc2C1=O | CC(C)CN1C(=O)c2ccc(C(=O)Nc3ccncc3)cc2C1=O | {
"plogp": {
"source": -0.14,
"target": 1.47,
"change": 1.61
},
"qed": {
"source": 0.71,
"target": 0.88,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.94,
"change": 0.38
},
"mutagenicity": {
... | 0 | train | seen | CC(C)CN1C(=O)c2ccc(C(=O)Nc3ccncc3)cc2C1=O | bbbp+plogp+qed |
mumoinstruct:train:5145af5de986edb2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCO)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CC(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2 </SMILES> | {"source_smiles": "O=C(NCCO)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2", "properties": {"plogp": {"source": -0.41, "target": 1.1, "change": 1.51}, "qed": {"source": 0.71, "target": 0.92, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.98, "change": 0.34}, "mutagenicity... | bbbp+plogp+qed | O=C(NCCO)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2 | CC(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2 | {
"plogp": {
"source": -0.41,
"target": 1.1,
"change": 1.51
},
"qed": {
"source": 0.71,
"target": 0.92,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.98,
"change": 0.34
},
"mutagenicity": {
... | 5 | train | seen | CC(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2 | bbbp+plogp+qed |
mumoinstruct:train:cd2b601a7a9db6e1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(C(=O)COc2ccc(OCCNCC(O)COc3ccccc3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> OC(CNCCOc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "CN1CCN(C(=O)COc2ccc(OCCNCC(O)COc3ccccc3)cc2)CC1", "properties": {"plogp": {"source": -0.11, "target": 1.01, "change": 1.12}, "qed": {"source": 0.48, "target": 0.69, "change": 0.21}, "drd2": {"source": 0.08, "target": 0.3, "change": 0.22}, "bbbp": {"source": 0.3, "target": 0.52, "change": 0.22}, "muta... | bbbp+plogp+qed | CN1CCN(C(=O)COc2ccc(OCCNCC(O)COc3ccccc3)cc2)CC1 | OC(CNCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": -0.11,
"target": 1.01,
"change": 1.12
},
"qed": {
"source": 0.48,
"target": 0.69,
"change": 0.21
},
"drd2": {
"source": 0.08,
"target": 0.3,
"change": 0.22
},
"bbbp": {
"source": 0.3,
"target": 0.52,
"change": 0.22
},
"mutagenicity... | 1 | train | seen | OC(CNCCOc1ccccc1)COc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:5961b1ef177ed14d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> NC1CCCN(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": 0.06, "change": 1.4}, "qed": {"source": 0.73, "target": 0.89, "change": 0.16}, "drd2": {"source": 0.1, "target": 0.03, "change": -0.07}, "bbbp": {"source": 0.22, "target": 0.62, "change": 0.4}, "muta... | bbbp+plogp+qed | CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC | NC1CCCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | {
"plogp": {
"source": -1.34,
"target": 0.06,
"change": 1.4
},
"qed": {
"source": 0.73,
"target": 0.89,
"change": 0.16
},
"drd2": {
"source": 0.1,
"target": 0.03,
"change": -0.07
},
"bbbp": {
"source": 0.22,
"target": 0.62,
"change": 0.4
},
"mutagenicity... | 2 | train | seen | NC1CCCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:5eccfd70be220794 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)NCCCn2ccnc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> Cc1cccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)NCc2ccc(F)cc2)c1 </SMILES> | {"source_smiles": "Cc1cccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)NCCCn2ccnc2)c1", "properties": {"plogp": {"source": -0.15, "target": 0.89, "change": 1.04}, "qed": {"source": 0.34, "target": 0.47, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.76, "change": 0.26}, "... | bbbp+plogp+qed | Cc1cccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)NCCCn2ccnc2)c1 | Cc1cccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)NCc2ccc(F)cc2)c1 | {
"plogp": {
"source": -0.15,
"target": 0.89,
"change": 1.04
},
"qed": {
"source": 0.34,
"target": 0.47,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.76,
"change": 0.26
},
"mutagenicity": {
... | 5 | train | seen | Cc1cccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)NCc2ccc(F)cc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:b17343c12ade4c25 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cc1ccccc1F)NNC(=O)NCc1ccccc1C[NH+]1CCCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> Cc1ccccc1CNC(=O)NNC(=O)Cc1ccccc1F </SMILES> | {"source_smiles": "O=C(Cc1ccccc1F)NNC(=O)NCc1ccccc1C[NH+]1CCCCC1", "properties": {"plogp": {"source": -0.69, "target": 1.35, "change": 2.04}, "qed": {"source": 0.56, "target": 0.76, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.94, "change": 0.56}, "mutageni... | bbbp+plogp+qed | O=C(Cc1ccccc1F)NNC(=O)NCc1ccccc1C[NH+]1CCCCC1 | Cc1ccccc1CNC(=O)NNC(=O)Cc1ccccc1F | {
"plogp": {
"source": -0.69,
"target": 1.35,
"change": 2.04
},
"qed": {
"source": 0.56,
"target": 0.76,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.94,
"change": 0.56
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccccc1CNC(=O)NNC(=O)Cc1ccccc1F | bbbp+plogp+qed |
mumoinstruct:train:c764740fd803d8b3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c(c1)C([NH2+]CCCO)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> COc1ccc2c(c1)C([NH2+]CCN(C)C1CCCC1)CC2 </SMILES> | {"source_smiles": "COc1ccc2c(c1)C([NH2+]CCCO)CC2", "properties": {"plogp": {"source": -2.01, "target": -0.76, "change": 1.25}, "qed": {"source": 0.72, "target": 0.87, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.21, "change": 0.19}, "bbbp": {"source": 0.64, "target": 0.95, "change": 0.31}, "mutagenicity": {"so... | bbbp+plogp+qed | COc1ccc2c(c1)C([NH2+]CCCO)CC2 | COc1ccc2c(c1)C([NH2+]CCN(C)C1CCCC1)CC2 | {
"plogp": {
"source": -2.01,
"target": -0.76,
"change": 1.25
},
"qed": {
"source": 0.72,
"target": 0.87,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0.21,
"change": 0.19
},
"bbbp": {
"source": 0.64,
"target": 0.95,
"change": 0.31
},
"mutagenic... | 4 | train | seen | COc1ccc2c(c1)C([NH2+]CCN(C)C1CCCC1)CC2 | bbbp+plogp+qed |
mumoinstruct:train:a78227908dd665de | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)n1ncc2c(=O)[nH]c(NCC3([NH+]4CCSCC4)CCCC3)nc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC1(CNc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)CCCC1 </SMILES> | {"source_smiles": "CC(C)(C)n1ncc2c(=O)[nH]c(NCC3([NH+]4CCSCC4)CCCC3)nc21", "properties": {"plogp": {"source": -2.15, "target": 0.42, "change": 2.57}, "qed": {"source": 0.73, "target": 0.91, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.97, "change": 0.27},... | bbbp+plogp+qed | CC(C)(C)n1ncc2c(=O)[nH]c(NCC3([NH+]4CCSCC4)CCCC3)nc21 | CC1(CNc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)CCCC1 | {
"plogp": {
"source": -2.15,
"target": 0.42,
"change": 2.57
},
"qed": {
"source": 0.73,
"target": 0.91,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.97,
"change": 0.27
},
"mutagenicity":... | 1 | train | seen | CC1(CNc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:f87a4f06c3ea3cdf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNC(=O)CC(C[NH3+])N1CCC(N2CCOCC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CCNC(=O)CC(Cc1cccc(Br)c1)N1CCC(N2CCOCC2)C1 </SMILES> | {"source_smiles": "CCNC(=O)CC(C[NH3+])N1CCC(N2CCOCC2)C1", "properties": {"plogp": {"source": -3.42, "target": -0.13, "change": 3.29}, "qed": {"source": 0.62, "target": 0.73, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.13, "change": 0.12}, "bbbp": {"source": 0.71, "target": 0.97, "change": 0.26}, "mutagenicity... | bbbp+plogp+qed | CCNC(=O)CC(C[NH3+])N1CCC(N2CCOCC2)C1 | CCNC(=O)CC(Cc1cccc(Br)c1)N1CCC(N2CCOCC2)C1 | {
"plogp": {
"source": -3.42,
"target": -0.13,
"change": 3.29
},
"qed": {
"source": 0.62,
"target": 0.73,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.13,
"change": 0.12
},
"bbbp": {
"source": 0.71,
"target": 0.97,
"change": 0.26
},
"mutagenic... | 0 | train | seen | CCNC(=O)CC(Cc1cccc(Br)c1)N1CCC(N2CCOCC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:31d1fa5cf43db184 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CN1C(=O)C(=Cc2cccs2)SC1=S)Nc1ccc(O)cc1C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> O=C(CN1C(=O)C(=Cc2cccs2)SC1=S)Nc1nccs1 </SMILES> | {"source_smiles": "O=C(CN1C(=O)C(=Cc2cccs2)SC1=S)Nc1ccc(O)cc1C(=O)[O-]", "properties": {"plogp": {"source": -0.1, "target": 1.24, "change": 1.34}, "qed": {"source": 0.43, "target": 0.66, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.28, "target": 0.93, "change": 0.65}, "mu... | bbbp+plogp+qed | O=C(CN1C(=O)C(=Cc2cccs2)SC1=S)Nc1ccc(O)cc1C(=O)[O-] | O=C(CN1C(=O)C(=Cc2cccs2)SC1=S)Nc1nccs1 | {
"plogp": {
"source": -0.1,
"target": 1.24,
"change": 1.34
},
"qed": {
"source": 0.43,
"target": 0.66,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.28,
"target": 0.93,
"change": 0.65
},
"mutagenicity": {
... | 5 | train | seen | O=C(CN1C(=O)C(=Cc2cccs2)SC1=S)Nc1nccs1 | bbbp+plogp+qed |
mumoinstruct:train:7f8b77ea8bec465a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=S)NCc2cccnc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> S=C(NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=S)NCc2cccnc2)cc1", "properties": {"plogp": {"source": 0.65, "target": 2.58, "change": 1.93}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.52, "target": 0.8, "change": 0.28}, "mutagenicity": {"s... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=S)NCc2cccnc2)cc1 | S=C(NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 | {
"plogp": {
"source": 0.65,
"target": 2.58,
"change": 1.93
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.52,
"target": 0.8,
"change": 0.28
},
"mutagenicity": {
... | 2 | train | seen | S=C(NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:db81390b5ce3c29d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)C(NC(=O)c1ccccc1F)C(=O)NC1CC2CCCC(C1)[NH+]2C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CC(C)C(NC(=O)c1ccccc1F)C(=O)NC1CCCCC1C </SMILES> | {"source_smiles": "CC(C)C(NC(=O)c1ccccc1F)C(=O)NC1CC2CCCC(C1)[NH+]2C", "properties": {"plogp": {"source": -2.73, "target": 0.97, "change": 3.7}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.46, "target": 0.96, "change": 0.5}, "mu... | bbbp+plogp+qed | CC(C)C(NC(=O)c1ccccc1F)C(=O)NC1CC2CCCC(C1)[NH+]2C | CC(C)C(NC(=O)c1ccccc1F)C(=O)NC1CCCCC1C | {
"plogp": {
"source": -2.73,
"target": 0.97,
"change": 3.7
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.46,
"target": 0.96,
"change": 0.5
},
"mutagenicity":... | 5 | train | seen | CC(C)C(NC(=O)c1ccccc1F)C(=O)NC1CCCCC1C | bbbp+plogp+qed |
mumoinstruct:train:a9f1c32189218099 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CC(=O)Nc1cccnc1C(=O)Nc1nccs1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CC(C)=CCC(=O)Nc1cccnc1C(=O)Nc1nccs1 </SMILES> | {"source_smiles": "O=C(O)CC(=O)Nc1cccnc1C(=O)Nc1nccs1", "properties": {"plogp": {"source": 0.22, "target": 1.26, "change": 1.04}, "qed": {"source": 0.71, "target": 0.83, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.46, "target": 0.86, "change": 0.4}, "mutagenicity": {"sou... | bbbp+plogp+qed | O=C(O)CC(=O)Nc1cccnc1C(=O)Nc1nccs1 | CC(C)=CCC(=O)Nc1cccnc1C(=O)Nc1nccs1 | {
"plogp": {
"source": 0.22,
"target": 1.26,
"change": 1.04
},
"qed": {
"source": 0.71,
"target": 0.83,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.46,
"target": 0.86,
"change": 0.4
},
"mutagenicity": {
... | 1 | train | seen | CC(C)=CCC(=O)Nc1cccnc1C(=O)Nc1nccs1 | bbbp+plogp+qed |
mumoinstruct:train:9b667f962056175c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1ccc(S(=O)(=O)NCCc2cccs2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> Cc1ccc(S(=O)(=O)NCCc2cccs2)cc1 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc(S(=O)(=O)NCCc2cccs2)cc1", "properties": {"plogp": {"source": 0.46, "target": 1.74, "change": 1.28}, "qed": {"source": 0.78, "target": 0.92, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.32, "target": 0.8, "change": 0.48}, "mutagenicity":... | bbbp+plogp+qed | CNS(=O)(=O)c1ccc(S(=O)(=O)NCCc2cccs2)cc1 | Cc1ccc(S(=O)(=O)NCCc2cccs2)cc1 | {
"plogp": {
"source": 0.46,
"target": 1.74,
"change": 1.28
},
"qed": {
"source": 0.78,
"target": 0.92,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.32,
"target": 0.8,
"change": 0.48
},
"mutagenicity": {
... | 4 | train | seen | Cc1ccc(S(=O)(=O)NCCc2cccs2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:ec05a2ecc97cdb8e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCCNC(=O)C1CCCN(c2ncnc3[nH]cnc23)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC(C)CCCC(C)NC(=O)C1CCCN(c2ncnc3[nH]cnc23)C1 </SMILES> | {"source_smiles": "C[NH+](C)CCCNC(=O)C1CCCN(c2ncnc3[nH]cnc23)C1", "properties": {"plogp": {"source": -3.07, "target": 0.09, "change": 3.16}, "qed": {"source": 0.6, "target": 0.79, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.96, "change": 0.29}, "mutagen... | bbbp+plogp+qed | C[NH+](C)CCCNC(=O)C1CCCN(c2ncnc3[nH]cnc23)C1 | CC(C)CCCC(C)NC(=O)C1CCCN(c2ncnc3[nH]cnc23)C1 | {
"plogp": {
"source": -3.07,
"target": 0.09,
"change": 3.16
},
"qed": {
"source": 0.6,
"target": 0.79,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.96,
"change": 0.29
},
"mutagenicity":... | 2 | train | seen | CC(C)CCCC(C)NC(=O)C1CCCN(c2ncnc3[nH]cnc23)C1 | bbbp+plogp+qed |
mumoinstruct:train:8f2c44424e740dd7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)CC2SC(=O)NC2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> O=C(CC1SC(=O)NC1=O)Nc1ccc(Cl)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)CC2SC(=O)NC2=O)cc1", "properties": {"plogp": {"source": -1.05, "target": 0.54, "change": 1.59}, "qed": {"source": 0.71, "target": 0.89, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.98, "change": 0.29}, "mutagenicity... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)CC2SC(=O)NC2=O)cc1 | O=C(CC1SC(=O)NC1=O)Nc1ccc(Cl)cc1 | {
"plogp": {
"source": -1.05,
"target": 0.54,
"change": 1.59
},
"qed": {
"source": 0.71,
"target": 0.89,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.98,
"change": 0.29
},
"mutagenicity": {
... | 1 | train | seen | O=C(CC1SC(=O)NC1=O)Nc1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:1ccf09996060832b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C(=O)N2CCSCC2)cc1NC(=O)NCCO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> Cc1ccc(C(=O)N2CCSCC2)cc1NC(C)C </SMILES> | {"source_smiles": "Cc1ccc(C(=O)N2CCSCC2)cc1NC(=O)NCCO", "properties": {"plogp": {"source": 0.44, "target": 1.62, "change": 1.18}, "qed": {"source": 0.78, "target": 0.92, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.78, "target": 0.99, "change": 0.21}, "mutagenicity": {"so... | bbbp+plogp+qed | Cc1ccc(C(=O)N2CCSCC2)cc1NC(=O)NCCO | Cc1ccc(C(=O)N2CCSCC2)cc1NC(C)C | {
"plogp": {
"source": 0.44,
"target": 1.62,
"change": 1.18
},
"qed": {
"source": 0.78,
"target": 0.92,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.78,
"target": 0.99,
"change": 0.21
},
"mutagenicity": {
... | 1 | train | seen | Cc1ccc(C(=O)N2CCSCC2)cc1NC(C)C | bbbp+plogp+qed |
mumoinstruct:train:d42e1594131929ee | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Clc1ccc2c(NCCNc3nc(NCCN4CCOCC4)nc(N4CCOCC4)n3)ccnc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> Clc1ccc2c(NCCN3CCN(c4ccccc4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "Clc1ccc2c(NCCNc3nc(NCCN4CCOCC4)nc(N4CCOCC4)n3)ccnc2c1", "properties": {"plogp": {"source": 0.37, "target": 2.59, "change": 2.22}, "qed": {"source": 0.35, "target": 0.74, "change": 0.39}, "drd2": {"source": 0.05, "target": 0.94, "change": 0.89}, "bbbp": {"source": 0.71, "target": 0.99, "change": 0.28}... | bbbp+plogp+qed | Clc1ccc2c(NCCNc3nc(NCCN4CCOCC4)nc(N4CCOCC4)n3)ccnc2c1 | Clc1ccc2c(NCCN3CCN(c4ccccc4)CC3)ccnc2c1 | {
"plogp": {
"source": 0.37,
"target": 2.59,
"change": 2.22
},
"qed": {
"source": 0.35,
"target": 0.74,
"change": 0.39
},
"drd2": {
"source": 0.05,
"target": 0.94,
"change": 0.89
},
"bbbp": {
"source": 0.71,
"target": 0.99,
"change": 0.28
},
"mutagenicit... | 5 | train | seen | Clc1ccc2c(NCCN3CCN(c4ccccc4)CC3)ccnc2c1 | bbbp+plogp+qed |
mumoinstruct:train:63b8910347abd9ed | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC[NH+]1CCC(NC(=O)NC2CC[NH+](Cc3ccccc3)C(C)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC1CC(NC(=O)N2CCSCC2)CC[NH+]1Cc1ccccc1 </SMILES> | {"source_smiles": "CCC[NH+]1CCC(NC(=O)NC2CC[NH+](Cc3ccccc3)C(C)C2)CC1", "properties": {"plogp": {"source": -3.83, "target": -2.09, "change": 1.74}, "qed": {"source": 0.57, "target": 0.88, "change": 0.31}, "drd2": {"source": 0.03, "target": 0.0, "change": -0.03}, "bbbp": {"source": 0.33, "target": 0.74, "change": 0.41},... | bbbp+plogp+qed | CCC[NH+]1CCC(NC(=O)NC2CC[NH+](Cc3ccccc3)C(C)C2)CC1 | CC1CC(NC(=O)N2CCSCC2)CC[NH+]1Cc1ccccc1 | {
"plogp": {
"source": -3.83,
"target": -2.09,
"change": 1.74
},
"qed": {
"source": 0.57,
"target": 0.88,
"change": 0.31
},
"drd2": {
"source": 0.03,
"target": 0,
"change": -0.03
},
"bbbp": {
"source": 0.33,
"target": 0.74,
"change": 0.41
},
"mutagenicit... | 5 | train | seen | CC1CC(NC(=O)N2CCSCC2)CC[NH+]1Cc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:ab6c7fffb0a6d049 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C[NH2+]Cc2cccc(NC(=O)c3ccc(C)cc3)c2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cc1ccc(C(=O)Nc2cccc(C)c2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(C[NH2+]Cc2cccc(NC(=O)c3ccc(C)cc3)c2)cc1", "properties": {"plogp": {"source": 1.79, "target": 3.06, "change": 1.27}, "qed": {"source": 0.7, "target": 0.83, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.61, "target": 0.95, "change": 0.34}, "mutag... | bbbp+plogp+qed | Cc1ccc(C[NH2+]Cc2cccc(NC(=O)c3ccc(C)cc3)c2)cc1 | Cc1ccc(C(=O)Nc2cccc(C)c2)cc1 | {
"plogp": {
"source": 1.79,
"target": 3.06,
"change": 1.27
},
"qed": {
"source": 0.7,
"target": 0.83,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.61,
"target": 0.95,
"change": 0.34
},
"mutagenicity":... | 4 | train | seen | Cc1ccc(C(=O)Nc2cccc(C)c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:7a7fd76e706a100e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> OC(CNCCOc1ccc(F)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCO", "properties": {"plogp": {"source": -0.47, "target": 1.03, "change": 1.5}, "qed": {"source": 0.34, "target": 0.7, "change": 0.36}, "drd2": {"source": 0.17, "target": 0.85, "change": 0.68}, "bbbp": {"source": 0.26, "target": 0.8, "change": 0.54}, "mutagenicity... | bbbp+plogp+qed | O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCO | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | {
"plogp": {
"source": -0.47,
"target": 1.03,
"change": 1.5
},
"qed": {
"source": 0.34,
"target": 0.7,
"change": 0.36
},
"drd2": {
"source": 0.17,
"target": 0.85,
"change": 0.68
},
"bbbp": {
"source": 0.26,
"target": 0.8,
"change": 0.54
},
"mutagenicity"... | 0 | train | seen | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:2d103618d6778c11 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CNC(=O)c1ccc(C[NH+](C)C)cc1)[NH+]1CCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CC(CNC(=O)c1ccc(I)cc1)[NH+]1CCCC1 </SMILES> | {"source_smiles": "CC(CNC(=O)c1ccc(C[NH+](C)C)cc1)[NH+]1CCCC1", "properties": {"plogp": {"source": -4.09, "target": -1.91, "change": 2.18}, "qed": {"source": 0.63, "target": 0.78, "change": 0.15}, "drd2": {"source": 0.03, "target": 0.01, "change": -0.02}, "bbbp": {"source": 0.2, "target": 0.51, "change": 0.31}, "mutage... | bbbp+plogp+qed | CC(CNC(=O)c1ccc(C[NH+](C)C)cc1)[NH+]1CCCC1 | CC(CNC(=O)c1ccc(I)cc1)[NH+]1CCCC1 | {
"plogp": {
"source": -4.09,
"target": -1.91,
"change": 2.18
},
"qed": {
"source": 0.63,
"target": 0.78,
"change": 0.15
},
"drd2": {
"source": 0.03,
"target": 0.01,
"change": -0.02
},
"bbbp": {
"source": 0.2,
"target": 0.51,
"change": 0.31
},
"mutagenic... | 2 | train | seen | CC(CNC(=O)c1ccc(I)cc1)[NH+]1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:cd2d5005da15e512 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1CC([NH+]2CC(O)C(O)C2)C(=O)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> O=C1CC([NH+]2CC(O)C(Oc3ccccc3)C2)C(=O)N1 </SMILES> | {"source_smiles": "O=C1CC([NH+]2CC(O)C(O)C2)C(=O)N1", "properties": {"plogp": {"source": -7.18, "target": -4.78, "change": 2.4}, "qed": {"source": 0.33, "target": 0.56, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.11, "target": 0.43, "change": 0.32}, "mutagenicity": {"sou... | bbbp+plogp+qed | O=C1CC([NH+]2CC(O)C(O)C2)C(=O)N1 | O=C1CC([NH+]2CC(O)C(Oc3ccccc3)C2)C(=O)N1 | {
"plogp": {
"source": -7.18,
"target": -4.78,
"change": 2.4
},
"qed": {
"source": 0.33,
"target": 0.56,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.11,
"target": 0.43,
"change": 0.32
},
"mutagenicity": {
... | 5 | train | seen | O=C1CC([NH+]2CC(O)C(Oc3ccccc3)C2)C(=O)N1 | bbbp+plogp+qed |
mumoinstruct:train:59bdf10963689e06 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1cc(O)nc(O)n1)c1cccc(Br)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> Cc1cccc(NC(=O)c2cccc(Br)c2)n1 </SMILES> | {"source_smiles": "O=C(Nc1cc(O)nc(O)n1)c1cccc(Br)c1", "properties": {"plogp": {"source": 0.48, "target": 2.41, "change": 1.93}, "qed": {"source": 0.79, "target": 0.92, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.98, "change": 0.29}, "mutagenicity": {"sour... | bbbp+plogp+qed | O=C(Nc1cc(O)nc(O)n1)c1cccc(Br)c1 | Cc1cccc(NC(=O)c2cccc(Br)c2)n1 | {
"plogp": {
"source": 0.48,
"target": 2.41,
"change": 1.93
},
"qed": {
"source": 0.79,
"target": 0.92,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.98,
"change": 0.29
},
"mutagenicity": {
... | 1 | train | seen | Cc1cccc(NC(=O)c2cccc(Br)c2)n1 | bbbp+plogp+qed |
mumoinstruct:train:a1ae7cf7b8698205 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1cccc(Cl)c1 </SMILES> | {"source_smiles": "Cc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1", "properties": {"plogp": {"source": 0.81, "target": 1.93, "change": 1.12}, "qed": {"source": 0.51, "target": 0.63, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.38, "change": 0.38}, "bbbp": {"source": 0.7, "target": 0.94, "change": 0.24}... | bbbp+plogp+qed | Cc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1 | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1cccc(Cl)c1 | {
"plogp": {
"source": 0.81,
"target": 1.93,
"change": 1.12
},
"qed": {
"source": 0.51,
"target": 0.63,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.38,
"change": 0.38
},
"bbbp": {
"source": 0.7,
"target": 0.94,
"change": 0.24
},
"mutagenicity": ... | 0 | train | seen | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1cccc(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:d5c94b4ca6cde7fb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])C1CC=CCC1C(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 </SMILES> | {"source_smiles": "O=C([O-])C1CC=CCC1C(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1", "properties": {"plogp": {"source": -0.7, "target": 1.81, "change": 2.51}, "qed": {"source": 0.73, "target": 0.94, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.92, "change": 0.27}... | bbbp+plogp+qed | O=C([O-])C1CC=CCC1C(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 | CCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 | {
"plogp": {
"source": -0.7,
"target": 1.81,
"change": 2.51
},
"qed": {
"source": 0.73,
"target": 0.94,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.92,
"change": 0.27
},
"mutagenicity": {
... | 4 | train | seen | CCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 | bbbp+plogp+qed |
mumoinstruct:train:73d07ad69bf967ab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1C(=O)CCC(C(=O)NCC(O)C[NH+](C)C)C1c1cccc(F)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CN1C(=O)CCC(C(=O)NC2CCCCC2)C1c1cccc(F)c1 </SMILES> | {"source_smiles": "CN1C(=O)CCC(C(=O)NCC(O)C[NH+](C)C)C1c1cccc(F)c1", "properties": {"plogp": {"source": -3.33, "target": 0.75, "change": 4.08}, "qed": {"source": 0.64, "target": 0.92, "change": 0.28}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.27, "target": 0.99, "change": 0.72}, "mutag... | bbbp+plogp+qed | CN1C(=O)CCC(C(=O)NCC(O)C[NH+](C)C)C1c1cccc(F)c1 | CN1C(=O)CCC(C(=O)NC2CCCCC2)C1c1cccc(F)c1 | {
"plogp": {
"source": -3.33,
"target": 0.75,
"change": 4.08
},
"qed": {
"source": 0.64,
"target": 0.92,
"change": 0.28
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.27,
"target": 0.99,
"change": 0.72
},
"mutagenicity": {
... | 5 | train | seen | CN1C(=O)CCC(C(=O)NC2CCCCC2)C1c1cccc(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:b8870e622cf57eac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCn1cc(-c2ccc(C3=CCN(C(=O)CO)CC3)cc2)c(=O)o1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC(=O)NCn1cc(-c2ccc(C3=CCSCC3)cc2)c(=O)o1 </SMILES> | {"source_smiles": "CC(=O)NCn1cc(-c2ccc(C3=CCN(C(=O)CO)CC3)cc2)c(=O)o1", "properties": {"plogp": {"source": -0.88, "target": 0.23, "change": 1.11}, "qed": {"source": 0.81, "target": 0.94, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.32, "target": 0.82, "change": 0.5}, "mut... | bbbp+plogp+qed | CC(=O)NCn1cc(-c2ccc(C3=CCN(C(=O)CO)CC3)cc2)c(=O)o1 | CC(=O)NCn1cc(-c2ccc(C3=CCSCC3)cc2)c(=O)o1 | {
"plogp": {
"source": -0.88,
"target": 0.23,
"change": 1.11
},
"qed": {
"source": 0.81,
"target": 0.94,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.32,
"target": 0.82,
"change": 0.5
},
"mutagenicity": {
... | 2 | train | seen | CC(=O)NCn1cc(-c2ccc(C3=CCSCC3)cc2)c(=O)o1 | bbbp+plogp+qed |
mumoinstruct:train:af09e2c1c272e2ad | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (pena... | <SMILES> C[N+](C)(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.37, "change": 9.44}, "qed": {"source": 0.26, "target": 0.51, "change": 0.25}, "drd2": {"source": 0.04, "target": 0.8, "change": 0.76}, "bbbp": {"source": 0.5... | bbbp+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | C[N+](C)(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.37,
"change": 9.44
},
"qed": {
"source": 0.26,
"target": 0.51,
"change": 0.25
},
"drd2": {
"source": 0.04,
"target": 0.8,
"change": 0.76
},
"bbbp": {
"source": 0.57,
"target": 0.84,
"change": 0.27
},
"mutageni... | 5 | train | seen | C[N+](C)(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+plogp+qed |
mumoinstruct:train:413f772003456b85 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(CCc1ccncc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.93, "change": 1.67}, "qed": {"source": 0.34, "target": 0.59, "change": 0.25}, "drd2": {"source": 0.06, "target": 0.49, "change": 0.43}, "bbbp": {"source": 0.52, "target": 0.78, "cha... | bbbp+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(CCc1ccncc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -19.93,
"change": 1.67
},
"qed": {
"source": 0.34,
"target": 0.59,
"change": 0.25
},
"drd2": {
"source": 0.06,
"target": 0.49,
"change": 0.43
},
"bbbp": {
"source": 0.52,
"target": 0.78,
"change": 0.26
},
"mutageni... | 5 | train | seen | O=C(CCc1ccncc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+plogp+qed |
mumoinstruct:train:e9ddd5518b9a8f9c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ncccc1C[NH+]1CCCC1C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> COc1ncccc1C[NH+]1CCCC1C(=O)Nc1cccc(C)c1 </SMILES> | {"source_smiles": "COc1ncccc1C[NH+]1CCCC1C(=O)[O-]", "properties": {"plogp": {"source": -4.83, "target": -1.52, "change": 3.31}, "qed": {"source": 0.68, "target": 0.88, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.32, "target": 0.78, "change": 0.46}, "mutagenicity": {"sour... | bbbp+plogp+qed | COc1ncccc1C[NH+]1CCCC1C(=O)[O-] | COc1ncccc1C[NH+]1CCCC1C(=O)Nc1cccc(C)c1 | {
"plogp": {
"source": -4.83,
"target": -1.52,
"change": 3.31
},
"qed": {
"source": 0.68,
"target": 0.88,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.32,
"target": 0.78,
"change": 0.46
},
"mutagenicity": {
... | 2 | train | seen | COc1ncccc1C[NH+]1CCCC1C(=O)Nc1cccc(C)c1 | bbbp+plogp+qed |
mumoinstruct:train:d0caff8a9bc8029c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1c(CCC(=O)N2CCCC(O)(C[NH+](C)C)C2)nc2cccnc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cn1c(CCC(=O)N2CCC3(CCCO3)CC2)nc2cccnc21 </SMILES> | {"source_smiles": "Cn1c(CCC(=O)N2CCCC(O)(C[NH+](C)C)C2)nc2cccnc21", "properties": {"plogp": {"source": -2.84, "target": -0.14, "change": 2.7}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.29, "target": 0.99, "change": 0.7}, "mutag... | bbbp+plogp+qed | Cn1c(CCC(=O)N2CCCC(O)(C[NH+](C)C)C2)nc2cccnc21 | Cn1c(CCC(=O)N2CCC3(CCCO3)CC2)nc2cccnc21 | {
"plogp": {
"source": -2.84,
"target": -0.14,
"change": 2.7
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.29,
"target": 0.99,
"change": 0.7
},
"mutagenicity":... | 4 | train | seen | Cn1c(CCC(=O)N2CCC3(CCCO3)CC2)nc2cccnc21 | bbbp+plogp+qed |
mumoinstruct:train:39631306ebe46db3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCNC(=O)C1CCN(C(=O)Nc2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> Cc1ccc(CNC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "C[NH+](C)CCNC(=O)C1CCN(C(=O)Nc2ccccc2)CC1", "properties": {"plogp": {"source": -0.98, "target": 2.52, "change": 3.5}, "qed": {"source": 0.73, "target": 0.88, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.74, "target": 0.98, "change": 0.24}, "mutagenicity... | bbbp+plogp+qed | C[NH+](C)CCNC(=O)C1CCN(C(=O)Nc2ccccc2)CC1 | Cc1ccc(CNC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1 | {
"plogp": {
"source": -0.98,
"target": 2.52,
"change": 3.5
},
"qed": {
"source": 0.73,
"target": 0.88,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.74,
"target": 0.98,
"change": 0.24
},
"mutagenicity": {
... | 1 | train | seen | Cc1ccc(CNC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:3b7e3438c9b129f6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Cc1ccc(OCS(=O)(=O)O)cc1)NCC(O)c1cccc(Cl)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> COc1cccc(CC(C)NCC(O)c2cccc(Cl)c2)c1 </SMILES> | {"source_smiles": "CC(Cc1ccc(OCS(=O)(=O)O)cc1)NCC(O)c1cccc(Cl)c1", "properties": {"plogp": {"source": 0.45, "target": 1.47, "change": 1.02}, "qed": {"source": 0.56, "target": 0.82, "change": 0.26}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.27, "target": 0.54, "change": 0.27}, "mutag... | bbbp+plogp+qed | CC(Cc1ccc(OCS(=O)(=O)O)cc1)NCC(O)c1cccc(Cl)c1 | COc1cccc(CC(C)NCC(O)c2cccc(Cl)c2)c1 | {
"plogp": {
"source": 0.45,
"target": 1.47,
"change": 1.02
},
"qed": {
"source": 0.56,
"target": 0.82,
"change": 0.26
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.27,
"target": 0.54,
"change": 0.27
},
"mutagenicit... | 2 | train | seen | COc1cccc(CC(C)NCC(O)c2cccc(Cl)c2)c1 | bbbp+plogp+qed |
mumoinstruct:train:05fab7f31eafd50f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CC1CCCCC[NH2+]1)[NH2+]CC(O)C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CC(CC1CCCCC[NH2+]1)[NH2+]CC1CCCCC1 </SMILES> | {"source_smiles": "CC(CC1CCCCC[NH2+]1)[NH2+]CC(O)C1CC1", "properties": {"plogp": {"source": -8.42, "target": -6.44, "change": 1.98}, "qed": {"source": 0.58, "target": 0.74, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.26, "target": 0.68, "change": 0.42}, "mutagenicity":... | bbbp+plogp+qed | CC(CC1CCCCC[NH2+]1)[NH2+]CC(O)C1CC1 | CC(CC1CCCCC[NH2+]1)[NH2+]CC1CCCCC1 | {
"plogp": {
"source": -8.42,
"target": -6.44,
"change": 1.98
},
"qed": {
"source": 0.58,
"target": 0.74,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.26,
"target": 0.68,
"change": 0.42
},
"mutagenicity... | 1 | train | seen | CC(CC1CCCCC[NH2+]1)[NH2+]CC1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:914a448eb8ffdd06 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C(CNC(=O)C1=NN(c2ccccc2)C(C(N)=O)C1)C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> NC(=O)C1CC(C(=O)NCC2CCC2)=NN1c1ccccc1 </SMILES> | {"source_smiles": "C[NH+](C)C(CNC(=O)C1=NN(c2ccccc2)C(C(N)=O)C1)C1CC1", "properties": {"plogp": {"source": -3.26, "target": -0.43, "change": 2.83}, "qed": {"source": 0.6, "target": 0.85, "change": 0.25}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.77, "target": 0.99, "change": 0.22}, "mu... | bbbp+plogp+qed | C[NH+](C)C(CNC(=O)C1=NN(c2ccccc2)C(C(N)=O)C1)C1CC1 | NC(=O)C1CC(C(=O)NCC2CCC2)=NN1c1ccccc1 | {
"plogp": {
"source": -3.26,
"target": -0.43,
"change": 2.83
},
"qed": {
"source": 0.6,
"target": 0.85,
"change": 0.25
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.77,
"target": 0.99,
"change": 0.22
},
"mutagenicity": {
... | 0 | train | seen | NC(=O)C1CC(C(=O)NCC2CCC2)=NN1c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:29be845512010ad4 | 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> CCC(C)c1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1", "properties": {"plogp": {"source": -0.88, "target": 0.82, "change": 1.7}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.92, "change": 0.24}, "mutag... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1 | CCC(C)c1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1 | {
"plogp": {
"source": -0.88,
"target": 0.82,
"change": 1.7
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.92,
"change": 0.24
},
"mutagenicity": {
... | 2 | train | seen | CCC(C)c1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:790ea92bda71ad8c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1(C(=O)NC(C)CN2CC[NH+](C)CC2)CCCN1C(=O)OC(C)(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCC(C)NC(=O)C1(CC)CCCN1C(=O)OC(C)(C)C </SMILES> | {"source_smiles": "CCC1(C(=O)NC(C)CN2CC[NH+](C)CC2)CCCN1C(=O)OC(C)(C)C", "properties": {"plogp": {"source": -2.92, "target": 0.19, "change": 3.11}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.35, "target": 0.96, "change": 0.61},... | bbbp+plogp+qed | CCC1(C(=O)NC(C)CN2CC[NH+](C)CC2)CCCN1C(=O)OC(C)(C)C | CCC(C)NC(=O)C1(CC)CCCN1C(=O)OC(C)(C)C | {
"plogp": {
"source": -2.92,
"target": 0.19,
"change": 3.11
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.35,
"target": 0.96,
"change": 0.61
},
"mutagenicity... | 5 | train | seen | CCC(C)NC(=O)C1(CC)CCCN1C(=O)OC(C)(C)C | bbbp+plogp+qed |
mumoinstruct:train:5d0b019dc4806426 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1OCC(O)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> Fc1ccc(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3ccccc32)cc1 </SMILES> | {"source_smiles": "COc1ccccc1OCC(O)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1", "properties": {"plogp": {"source": 1.94, "target": 3.34, "change": 1.4}, "qed": {"source": 0.33, "target": 0.46, "change": 0.13}, "drd2": {"source": 0.35, "target": 0.73, "change": 0.38}, "bbbp": {"source": 0.67, "target": 0.97, "change": 0.3}, ... | bbbp+plogp+qed | COc1ccccc1OCC(O)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | Fc1ccc(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3ccccc32)cc1 | {
"plogp": {
"source": 1.94,
"target": 3.34,
"change": 1.4
},
"qed": {
"source": 0.33,
"target": 0.46,
"change": 0.13
},
"drd2": {
"source": 0.35,
"target": 0.73,
"change": 0.38
},
"bbbp": {
"source": 0.67,
"target": 0.97,
"change": 0.3
},
"mutagenicity"... | 5 | train | seen | Fc1ccc(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3ccccc32)cc1 | bbbp+plogp+qed |
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