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:4a3b82b81727d13c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)NC(C)=O)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)NC(C)=O)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.98, "target": 0.69, "change": 1.67}, "qed": {"source": 0.74, "target": 0.9, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.89, "change": 0.23}... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)NC(C)=O)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.98,
"target": 0.69,
"change": 1.67
},
"qed": {
"source": 0.74,
"target": 0.9,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.89,
"change": 0.23
},
"mutagenicity": {
... | 5 | val | seen | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:d2507957c684a387 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCN1C(=O)COC(C(=O)[O-])C1c1c[nH+]cn1C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CCCN1C(=O)COC(C(=O)Nc2cccc(C)c2)C1c1c[nH+]cn1C1CC1 </SMILES> | {"source_smiles": "CCCN1C(=O)COC(C(=O)[O-])C1c1c[nH+]cn1C1CC1", "properties": {"plogp": {"source": -4.41, "target": -1.25, "change": 3.16}, "qed": {"source": 0.7, "target": 0.83, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.62, "target": 0.88, "change": 0.26}, "mutagenici... | bbbp+plogp+qed | CCCN1C(=O)COC(C(=O)[O-])C1c1c[nH+]cn1C1CC1 | CCCN1C(=O)COC(C(=O)Nc2cccc(C)c2)C1c1c[nH+]cn1C1CC1 | {
"plogp": {
"source": -4.41,
"target": -1.25,
"change": 3.16
},
"qed": {
"source": 0.7,
"target": 0.83,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 0.88,
"change": 0.26
},
"mutagenicity": {
... | 0 | val | seen | CCCN1C(=O)COC(C(=O)Nc2cccc(C)c2)C1c1c[nH+]cn1C1CC1 | bbbp+plogp+qed |
mumoinstruct:train:390eb193959320bb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CCl)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CCl)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.54, "target": 0.69, "change": 1.23}, "qed": {"source": 0.73, "target": 0.9, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.89, "change": 0.28}, "m... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CCl)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.54,
"target": 0.69,
"change": 1.23
},
"qed": {
"source": 0.73,
"target": 0.9,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.89,
"change": 0.28
},
"mutagenicity": {
... | 0 | val | seen | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:12b75c94492997d5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1c2ccccc2S(=O)(=O)N1CCCN1C(=O)c2ccccc2S1(=O)=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> O=C1c2ccccc2S(=O)(=O)N1CCOc1ccccc1 </SMILES> | {"source_smiles": "O=C1c2ccccc2S(=O)(=O)N1CCCN1C(=O)c2ccccc2S1(=O)=O", "properties": {"plogp": {"source": -0.27, "target": 1.01, "change": 1.28}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.92, "change": 0.32}, "muta... | bbbp+plogp+qed | O=C1c2ccccc2S(=O)(=O)N1CCCN1C(=O)c2ccccc2S1(=O)=O | O=C1c2ccccc2S(=O)(=O)N1CCOc1ccccc1 | {
"plogp": {
"source": -0.27,
"target": 1.01,
"change": 1.28
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.92,
"change": 0.32
},
"mutagenicity": {
... | 5 | val | seen | O=C1c2ccccc2S(=O)(=O)N1CCOc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:a7d97eb96a08930e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nn(CC(=O)NC2C[NH+]3CCC2CC3)c(C)c1N </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> Cc1nn(CC(=O)NC2CCCCC2C)c(C)c1N </SMILES> | {"source_smiles": "Cc1nn(CC(=O)NC2C[NH+]3CCC2CC3)c(C)c1N", "properties": {"plogp": {"source": -4.69, "target": -0.2, "change": 4.49}, "qed": {"source": 0.66, "target": 0.87, "change": 0.21}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.61, "target": 0.98, "change": 0.37}, "mutagenicity... | bbbp+plogp+qed | Cc1nn(CC(=O)NC2C[NH+]3CCC2CC3)c(C)c1N | Cc1nn(CC(=O)NC2CCCCC2C)c(C)c1N | {
"plogp": {
"source": -4.69,
"target": -0.2,
"change": 4.49
},
"qed": {
"source": 0.66,
"target": 0.87,
"change": 0.21
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.61,
"target": 0.98,
"change": 0.37
},
"mutagenicity... | 5 | val | seen | Cc1nn(CC(=O)NC2CCCCC2C)c(C)c1N | bbbp+plogp+qed |
mumoinstruct:train:1b4bc3b262445b13 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4cc5cccnc5[nH]4)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4ccc(Cl)c(Cl)c4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4cc5cccnc5[nH]4)CC3)c2c1", "properties": {"plogp": {"source": 0.62, "target": 1.95, "change": 1.33}, "qed": {"source": 0.42, "target": 0.55, "change": 0.13}, "drd2": {"source": 0.42, "target": 0.94, "change": 0.52}, "bbbp": {"source": 0.22, "target": 0.57, "change": 0.3... | bbbp+plogp+qed | COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4cc5cccnc5[nH]4)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4ccc(Cl)c(Cl)c4)CC3)c2c1 | {
"plogp": {
"source": 0.62,
"target": 1.95,
"change": 1.33
},
"qed": {
"source": 0.42,
"target": 0.55,
"change": 0.13
},
"drd2": {
"source": 0.42,
"target": 0.94,
"change": 0.52
},
"bbbp": {
"source": 0.22,
"target": 0.57,
"change": 0.35
},
"mutagenicit... | 0 | val | seen | COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4ccc(Cl)c(Cl)c4)CC3)c2c1 | bbbp+plogp+qed |
mumoinstruct:train:bb5247c49610f441 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNN=C1CCC(C)n2c1ncc(C(=O)O)c2=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> Cc1cccc(C)c1NN=C1CCC(C)n2c1ncc(C(=O)O)c2=O </SMILES> | {"source_smiles": "CNN=C1CCC(C)n2c1ncc(C(=O)O)c2=O", "properties": {"plogp": {"source": -1.97, "target": 0.17, "change": 2.14}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.33, "target": 0.56, "change": 0.23}, "mutagenicity": {"sour... | bbbp+plogp+qed | CNN=C1CCC(C)n2c1ncc(C(=O)O)c2=O | Cc1cccc(C)c1NN=C1CCC(C)n2c1ncc(C(=O)O)c2=O | {
"plogp": {
"source": -1.97,
"target": 0.17,
"change": 2.14
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.33,
"target": 0.56,
"change": 0.23
},
"mutagenicity": {
... | 0 | val | seen | Cc1cccc(C)c1NN=C1CCC(C)n2c1ncc(C(=O)O)c2=O | bbbp+plogp+qed |
mumoinstruct:train:5cb33e8fd13b5fbf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(Cc2cnc(N)nc2N)cc(OC)c1CO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OC </SMILES> | {"source_smiles": "COc1cc(Cc2cnc(N)nc2N)cc(OC)c1CO", "properties": {"plogp": {"source": -0.32, "target": 0.74, "change": 1.06}, "qed": {"source": 0.74, "target": 0.88, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.06, "change": 0.05}, "bbbp": {"source": 0.67, "target": 0.93, "change": 0.26}, "mutagenicity": {"s... | bbbp+plogp+qed | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1CO | CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OC | {
"plogp": {
"source": -0.32,
"target": 0.74,
"change": 1.06
},
"qed": {
"source": 0.74,
"target": 0.88,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.06,
"change": 0.05
},
"bbbp": {
"source": 0.67,
"target": 0.93,
"change": 0.26
},
"mutagenici... | 5 | val | seen | CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OC | bbbp+plogp+qed |
mumoinstruct:train:b3b4009cfec57589 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNc1c(Nc2cc(Cl)ccc2OCC(=O)N2CCN(Cc3ccc(F)cc3)CC2C)c(=O)c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> CC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1 </SMILES> | {"source_smiles": "CNc1c(Nc2cc(Cl)ccc2OCC(=O)N2CCN(Cc3ccc(F)cc3)CC2C)c(=O)c1=O", "properties": {"plogp": {"source": 0.59, "target": 1.79, "change": 1.2}, "qed": {"source": 0.46, "target": 0.8, "change": 0.34}, "drd2": {"source": 0.25, "target": 0.04, "change": -0.21}, "bbbp": {"source": 0.68, "target": 0.98, "change": ... | bbbp+plogp+qed | CNc1c(Nc2cc(Cl)ccc2OCC(=O)N2CCN(Cc3ccc(F)cc3)CC2C)c(=O)c1=O | CC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1 | {
"plogp": {
"source": 0.59,
"target": 1.79,
"change": 1.2
},
"qed": {
"source": 0.46,
"target": 0.8,
"change": 0.34
},
"drd2": {
"source": 0.25,
"target": 0.04,
"change": -0.21
},
"bbbp": {
"source": 0.68,
"target": 0.98,
"change": 0.3
},
"mutagenicity"... | 0 | val | seen | CC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:94f2084032c3c563 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)C=CC(=O)[O-])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(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)C=CC(=O)[O-])CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -2.38, "target": 0.47, "change": 2.85}, "qed": {"source": 0.59, "target": 0.73, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.51, "change": 0.51}, "bbbp": {"source": 0.45, "target": 0.66, "change... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)C=CC(=O)[O-])CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -2.38,
"target": 0.47,
"change": 2.85
},
"qed": {
"source": 0.59,
"target": 0.73,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0.51,
"change": 0.51
},
"bbbp": {
"source": 0.45,
"target": 0.66,
"change": 0.21
},
"mutagenicity"... | 2 | val | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:e5a4fd9be169764c | 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(N3CCN(c4nc(N5CCN(C)CC5)nc(N5CCN(C)CC5)n4)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nc(N5CCN(C)CC5)nc(N5CCN(C)CC5)n4)CC3)cc21", "properties": {"plogp": {"source": -0.78, "target": 1.67, "change": 2.45}, "qed": {"source": 0.44, "target": 0.7, "change": 0.26}, "drd2": {"source": 0.05, "target": 0.68, "change": 0.63}, "bbbp": {"source": 0.15, "target... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nc(N5CCN(C)CC5)nc(N5CCN(C)CC5)n4)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": -0.78,
"target": 1.67,
"change": 2.45
},
"qed": {
"source": 0.44,
"target": 0.7,
"change": 0.26
},
"drd2": {
"source": 0.05,
"target": 0.68,
"change": 0.63
},
"bbbp": {
"source": 0.15,
"target": 0.56,
"change": 0.41
},
"mutagenicit... | 4 | val | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+plogp+qed |
mumoinstruct:train:056d481b6739ffbe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)Nc1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CC(C)(C)c1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1 </SMILES> | {"source_smiles": "CS(=O)(=O)Nc1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1", "properties": {"plogp": {"source": 1.0, "target": 2.4, "change": 1.4}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.78, "change": 0.31}, "mutagenicity": ... | bbbp+plogp+qed | CS(=O)(=O)Nc1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1 | CC(C)(C)c1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1 | {
"plogp": {
"source": 1,
"target": 2.4,
"change": 1.4
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.78,
"change": 0.31
},
"mutagenicity": {
"sou... | 0 | val | seen | CC(C)(C)c1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:00622d7483899de1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cc1cnc(=O)[nH]c1)NN=C1C(=O)Nc2c(Cl)ccc(Cl)c21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> O=C(Cc1ccc(F)cc1)NN=C1C(=O)Nc2c(Cl)ccc(Cl)c21 </SMILES> | {"source_smiles": "O=C(Cc1cnc(=O)[nH]c1)NN=C1C(=O)Nc2c(Cl)ccc(Cl)c21", "properties": {"plogp": {"source": -0.79, "target": 1.3, "change": 2.09}, "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": 0.9, "change": 0.22}, "mutag... | bbbp+plogp+qed | O=C(Cc1cnc(=O)[nH]c1)NN=C1C(=O)Nc2c(Cl)ccc(Cl)c21 | O=C(Cc1ccc(F)cc1)NN=C1C(=O)Nc2c(Cl)ccc(Cl)c21 | {
"plogp": {
"source": -0.79,
"target": 1.3,
"change": 2.09
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.9,
"change": 0.22
},
"mutagenicity": {
... | 5 | val | seen | O=C(Cc1ccc(F)cc1)NN=C1C(=O)Nc2c(Cl)ccc(Cl)c21 | bbbp+plogp+qed |
mumoinstruct:train:c5e3b557562e6c31 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](CCNC(=O)CN1C(=O)NC(C)(C2CC2)C1=O)C1CCCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC1(C2CC2)NC(=O)N(CC(=O)NC2CCCCC2)C1=O </SMILES> | {"source_smiles": "C[NH+](CCNC(=O)CN1C(=O)NC(C)(C2CC2)C1=O)C1CCCCC1", "properties": {"plogp": {"source": -3.11, "target": -0.33, "change": 2.78}, "qed": {"source": 0.55, "target": 0.76, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.98, "change": 0.39}, "mut... | bbbp+plogp+qed | C[NH+](CCNC(=O)CN1C(=O)NC(C)(C2CC2)C1=O)C1CCCCC1 | CC1(C2CC2)NC(=O)N(CC(=O)NC2CCCCC2)C1=O | {
"plogp": {
"source": -3.11,
"target": -0.33,
"change": 2.78
},
"qed": {
"source": 0.55,
"target": 0.76,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.98,
"change": 0.39
},
"mutagenicity": {
... | 4 | val | seen | CC1(C2CC2)NC(=O)N(CC(=O)NC2CCCCC2)C1=O | bbbp+plogp+qed |
mumoinstruct:train:2169f20273b1a467 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CNC(=O)N1CCCC1c1nc2ccccc2[nH]1)C[NH+]1CCCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(CNC(=O)N1CCCC1c1nc2ccccc2[nH]1)N1CCOCC1 </SMILES> | {"source_smiles": "CC(CNC(=O)N1CCCC1c1nc2ccccc2[nH]1)C[NH+]1CCCCC1", "properties": {"plogp": {"source": -1.37, "target": -0.12, "change": 1.25}, "qed": {"source": 0.75, "target": 0.88, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.03, "change": 0.02}, "bbbp": {"source": 0.69, "target": 0.94, "change": 0.25}, "m... | bbbp+plogp+qed | CC(CNC(=O)N1CCCC1c1nc2ccccc2[nH]1)C[NH+]1CCCCC1 | CC(CNC(=O)N1CCCC1c1nc2ccccc2[nH]1)N1CCOCC1 | {
"plogp": {
"source": -1.37,
"target": -0.12,
"change": 1.25
},
"qed": {
"source": 0.75,
"target": 0.88,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.03,
"change": 0.02
},
"bbbp": {
"source": 0.69,
"target": 0.94,
"change": 0.25
},
"mutagenic... | 2 | val | seen | CC(CNC(=O)N1CCCC1c1nc2ccccc2[nH]1)N1CCOCC1 | bbbp+plogp+qed |
mumoinstruct:train:62ec0a927859c8aa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)c1ccc(NC(C[NH+](C)C)C(C)C)nn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CCC(Nc1ccc(C(=O)NC)nn1)C(C)C </SMILES> | {"source_smiles": "CNC(=O)c1ccc(NC(C[NH+](C)C)C(C)C)nn1", "properties": {"plogp": {"source": -3.04, "target": -0.18, "change": 2.86}, "qed": {"source": 0.64, "target": 0.82, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.97, "change": 0.41}, "mutagenicity": ... | bbbp+plogp+qed | CNC(=O)c1ccc(NC(C[NH+](C)C)C(C)C)nn1 | CCC(Nc1ccc(C(=O)NC)nn1)C(C)C | {
"plogp": {
"source": -3.04,
"target": -0.18,
"change": 2.86
},
"qed": {
"source": 0.64,
"target": 0.82,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.97,
"change": 0.41
},
"mutagenicity": {
... | 4 | val | seen | CCC(Nc1ccc(C(=O)NC)nn1)C(C)C | bbbp+plogp+qed |
mumoinstruct:train:a29f2fa3dc66baa9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C[NH3+])cnc1N1CC[NH+](C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> Cc1cc(Cc2cccc(Br)c2)cnc1N1CC[NH+](C)CC1 </SMILES> | {"source_smiles": "Cc1cc(C[NH3+])cnc1N1CC[NH+](C)CC1", "properties": {"plogp": {"source": -4.38, "target": -0.45, "change": 3.93}, "qed": {"source": 0.64, "target": 0.9, "change": 0.26}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.36, "target": 0.78, "change": 0.42}, "mutagenicity": {"... | bbbp+plogp+qed | Cc1cc(C[NH3+])cnc1N1CC[NH+](C)CC1 | Cc1cc(Cc2cccc(Br)c2)cnc1N1CC[NH+](C)CC1 | {
"plogp": {
"source": -4.38,
"target": -0.45,
"change": 3.93
},
"qed": {
"source": 0.64,
"target": 0.9,
"change": 0.26
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.36,
"target": 0.78,
"change": 0.42
},
"mutagenicity"... | 5 | val | seen | Cc1cc(Cc2cccc(Br)c2)cnc1N1CC[NH+](C)CC1 | bbbp+plogp+qed |
mumoinstruct:train:7a8d4c4461df3260 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(Cl)nc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> O=S(=O)(NCCc1ccccc1)c1ccc(Cl)nc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(Cl)nc2)cc1", "properties": {"plogp": {"source": 0.23, "target": 1.48, "change": 1.25}, "qed": {"source": 0.73, "target": 0.86, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.33, "target": 0.72, "change": 0.39}, "mutagenic... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(Cl)nc2)cc1 | O=S(=O)(NCCc1ccccc1)c1ccc(Cl)nc1 | {
"plogp": {
"source": 0.23,
"target": 1.48,
"change": 1.25
},
"qed": {
"source": 0.73,
"target": 0.86,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.33,
"target": 0.72,
"change": 0.39
},
"mutagenicity": {
... | 4 | val | seen | O=S(=O)(NCCc1ccccc1)c1ccc(Cl)nc1 | bbbp+plogp+qed |
mumoinstruct:train:fe0a8754cedce98f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(c3ccccn3)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> Cc1ccc(NC(=O)CN2CCN(c3ccccn3)CC2)c(Cl)c1 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(c3ccccn3)CC2)c1", "properties": {"plogp": {"source": 0.8, "target": 1.82, "change": 1.02}, "qed": {"source": 0.74, "target": 0.93, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.74, "target": 0.97, "change": 0.23}, ... | bbbp+plogp+qed | CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(c3ccccn3)CC2)c1 | Cc1ccc(NC(=O)CN2CCN(c3ccccn3)CC2)c(Cl)c1 | {
"plogp": {
"source": 0.8,
"target": 1.82,
"change": 1.02
},
"qed": {
"source": 0.74,
"target": 0.93,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.74,
"target": 0.97,
"change": 0.23
},
"mutagenicity": ... | 5 | val | seen | Cc1ccc(NC(=O)CN2CCN(c3ccccn3)CC2)c(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:b7db345537e73716 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)CCn1c(=NC(=O)CC2CCS(=O)(=O)C2)[nH]c2ccccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CC[NH+](CC)CCn1c(=NC(=O)C2CCCC2)[nH]c2ccccc21 </SMILES> | {"source_smiles": "CC[NH+](CC)CCn1c(=NC(=O)CC2CCS(=O)(=O)C2)[nH]c2ccccc21", "properties": {"plogp": {"source": -3.03, "target": -1.3, "change": 1.73}, "qed": {"source": 0.7, "target": 0.83, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.87, "change": 0.32}, ... | bbbp+plogp+qed | CC[NH+](CC)CCn1c(=NC(=O)CC2CCS(=O)(=O)C2)[nH]c2ccccc21 | CC[NH+](CC)CCn1c(=NC(=O)C2CCCC2)[nH]c2ccccc21 | {
"plogp": {
"source": -3.03,
"target": -1.3,
"change": 1.73
},
"qed": {
"source": 0.7,
"target": 0.83,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.87,
"change": 0.32
},
"mutagenicity": {
... | 4 | val | seen | CC[NH+](CC)CCn1c(=NC(=O)C2CCCC2)[nH]c2ccccc21 | bbbp+plogp+qed |
mumoinstruct:train:7d70b5e71f01f293 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(C)([NH3+])C(=O)NC(C)CO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> CCC(CC)C(C)NC(=O)C(C)([NH3+])CC </SMILES> | {"source_smiles": "CCC(C)([NH3+])C(=O)NC(C)CO", "properties": {"plogp": {"source": -3.72, "target": -1.85, "change": 1.87}, "qed": {"source": 0.51, "target": 0.69, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.91, "change": 0.42}, "mutagenicity": {"source":... | bbbp+plogp+qed | CCC(C)([NH3+])C(=O)NC(C)CO | CCC(CC)C(C)NC(=O)C(C)([NH3+])CC | {
"plogp": {
"source": -3.72,
"target": -1.85,
"change": 1.87
},
"qed": {
"source": 0.51,
"target": 0.69,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.91,
"change": 0.42
},
"mutagenicity": {
... | 5 | val | seen | CCC(CC)C(C)NC(=O)C(C)([NH3+])CC | bbbp+plogp+qed |
mumoinstruct:train:61e6a512704eb99a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(C2CC[NH+](Cc3ccc(CSC(F)F)o3)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CC1CCCN(C2CC[NH+](Cc3ccc(CSC(F)F)o3)C2)C1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(C2CC[NH+](Cc3ccc(CSC(F)F)o3)C2)CC1", "properties": {"plogp": {"source": -4.57, "target": -1.8, "change": 2.77}, "qed": {"source": 0.72, "target": 0.86, "change": 0.14}, "drd2": {"source": 0.06, "target": 0.2, "change": 0.14}, "bbbp": {"source": 0.56, "target": 0.93, "change": 0.37}, "muta... | bbbp+plogp+qed | CC[NH+]1CCN(C2CC[NH+](Cc3ccc(CSC(F)F)o3)C2)CC1 | CC1CCCN(C2CC[NH+](Cc3ccc(CSC(F)F)o3)C2)C1 | {
"plogp": {
"source": -4.57,
"target": -1.8,
"change": 2.77
},
"qed": {
"source": 0.72,
"target": 0.86,
"change": 0.14
},
"drd2": {
"source": 0.06,
"target": 0.2,
"change": 0.14
},
"bbbp": {
"source": 0.56,
"target": 0.93,
"change": 0.37
},
"mutagenicit... | 5 | val | seen | CC1CCCN(C2CC[NH+](Cc3ccc(CSC(F)F)o3)C2)C1 | bbbp+plogp+qed |
mumoinstruct:train:47e4a1751eb81751 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> Nc1cccc(NS(=O)(=O)c2ccccc2)c1 </SMILES> | {"source_smiles": "Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1", "properties": {"plogp": {"source": 0.35, "target": 1.63, "change": 1.28}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.31, "target": 0.72, "change": 0.41}, "mutagenicity... | bbbp+plogp+qed | Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 | Nc1cccc(NS(=O)(=O)c2ccccc2)c1 | {
"plogp": {
"source": 0.35,
"target": 1.63,
"change": 1.28
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.31,
"target": 0.72,
"change": 0.41
},
"mutagenicity": {
... | 5 | val | seen | Nc1cccc(NS(=O)(=O)c2ccccc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:65c0c35c34a7e2a6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C(=O)NCCN1CCN(C(=O)C2CCCC2)CC1)[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCC(=O)NCCN1CCN(C(=O)C2CCCC2)CC1 </SMILES> | {"source_smiles": "CC(C(=O)NCCN1CCN(C(=O)C2CCCC2)CC1)[NH+](C)C", "properties": {"plogp": {"source": -2.59, "target": 0.37, "change": 2.96}, "qed": {"source": 0.66, "target": 0.81, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.93, "change": 0.46}, "mutagenic... | bbbp+plogp+qed | CC(C(=O)NCCN1CCN(C(=O)C2CCCC2)CC1)[NH+](C)C | CCC(=O)NCCN1CCN(C(=O)C2CCCC2)CC1 | {
"plogp": {
"source": -2.59,
"target": 0.37,
"change": 2.96
},
"qed": {
"source": 0.66,
"target": 0.81,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.93,
"change": 0.46
},
"mutagenicity": {
... | 4 | val | seen | CCC(=O)NCCN1CCN(C(=O)C2CCCC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:f11176a0ed0a455f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(CC(=O)Nc2ccc(CN3CCOCC3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> Cc1ccc(NC(=O)CN2CCOCC2)cc1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(CC(=O)Nc2ccc(CN3CCOCC3)cc2)CC1", "properties": {"plogp": {"source": -1.7, "target": 1.15, "change": 2.85}, "qed": {"source": 0.74, "target": 0.86, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.99, "change": 0.42}, "mutagenicit... | bbbp+plogp+qed | CC[NH+]1CCN(CC(=O)Nc2ccc(CN3CCOCC3)cc2)CC1 | Cc1ccc(NC(=O)CN2CCOCC2)cc1 | {
"plogp": {
"source": -1.7,
"target": 1.15,
"change": 2.85
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.99,
"change": 0.42
},
"mutagenicity": {
... | 5 | val | seen | Cc1ccc(NC(=O)CN2CCOCC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:9c35b683a4f22ab0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CC(Cc1ccc(N2CCN(CCO)CC2)cc1F)NC(=O)C1NC2CCC1C2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> N#CC(Cc1ccc(-c2ccoc2)cc1F)NC(=O)C1NC2CCC1C2 </SMILES> | {"source_smiles": "N#CC(Cc1ccc(N2CCN(CCO)CC2)cc1F)NC(=O)C1NC2CCC1C2", "properties": {"plogp": {"source": -3.01, "target": -1.67, "change": 1.34}, "qed": {"source": 0.61, "target": 0.87, "change": 0.26}, "drd2": {"source": 0.46, "target": 0.12, "change": -0.34}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}, ... | bbbp+plogp+qed | N#CC(Cc1ccc(N2CCN(CCO)CC2)cc1F)NC(=O)C1NC2CCC1C2 | N#CC(Cc1ccc(-c2ccoc2)cc1F)NC(=O)C1NC2CCC1C2 | {
"plogp": {
"source": -3.01,
"target": -1.67,
"change": 1.34
},
"qed": {
"source": 0.61,
"target": 0.87,
"change": 0.26
},
"drd2": {
"source": 0.46,
"target": 0.12,
"change": -0.34
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutageni... | 4 | val | seen | N#CC(Cc1ccc(-c2ccoc2)cc1F)NC(=O)C1NC2CCC1C2 | bbbp+plogp+qed |
mumoinstruct:train:686dfb32a299144b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCOC(CNC(=O)c2cccn2CC(=O)[O-])C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> Cc1cccc(C)c1NCCn1cccc1C(=O)NCC1CN(C)CCO1 </SMILES> | {"source_smiles": "CN1CCOC(CNC(=O)c2cccn2CC(=O)[O-])C1", "properties": {"plogp": {"source": -3.2, "target": 0.11, "change": 3.31}, "qed": {"source": 0.69, "target": 0.79, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.05, "change": 0.05}, "bbbp": {"source": 0.61, "target": 0.94, "change": 0.33}, "mutagenicity": {"... | bbbp+plogp+qed | CN1CCOC(CNC(=O)c2cccn2CC(=O)[O-])C1 | Cc1cccc(C)c1NCCn1cccc1C(=O)NCC1CN(C)CCO1 | {
"plogp": {
"source": -3.2,
"target": 0.11,
"change": 3.31
},
"qed": {
"source": 0.69,
"target": 0.79,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0.05,
"change": 0.05
},
"bbbp": {
"source": 0.61,
"target": 0.94,
"change": 0.33
},
"mutagenicity": ... | 4 | val | seen | Cc1cccc(C)c1NCCn1cccc1C(=O)NCC1CN(C)CCO1 | bbbp+plogp+qed |
mumoinstruct:train:bf2ed7c00364bce9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C(=O)NC(C)C[NH+]2CCCC2)sc1C#CCN </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CCC(C)NC(=O)c1cc(C)c(C#CCN)s1 </SMILES> | {"source_smiles": "Cc1cc(C(=O)NC(C)C[NH+]2CCCC2)sc1C#CCN", "properties": {"plogp": {"source": -3.39, "target": -0.5, "change": 2.89}, "qed": {"source": 0.69, "target": 0.8, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.28, "target": 0.77, "change": 0.49}, "mutagenicity"... | bbbp+plogp+qed | Cc1cc(C(=O)NC(C)C[NH+]2CCCC2)sc1C#CCN | CCC(C)NC(=O)c1cc(C)c(C#CCN)s1 | {
"plogp": {
"source": -3.39,
"target": -0.5,
"change": 2.89
},
"qed": {
"source": 0.69,
"target": 0.8,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.28,
"target": 0.77,
"change": 0.49
},
"mutagenicity"... | 2 | val | seen | CCC(C)NC(=O)c1cc(C)c(C#CCN)s1 | bbbp+plogp+qed |
mumoinstruct:train:589ad138a5a147bc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> O=C(Cc1ccc(O)c(Cl)c1)NCCc1cccc(F)c1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)cc1", "properties": {"plogp": {"source": 0.87, "target": 2.06, "change": 1.19}, "qed": {"source": 0.72, "target": 0.89, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.05, "change": 0.04}, "bbbp": {"source": 0.24, "target": 0.61, "change": 0.37}, "mutage... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)cc1 | O=C(Cc1ccc(O)c(Cl)c1)NCCc1cccc(F)c1 | {
"plogp": {
"source": 0.87,
"target": 2.06,
"change": 1.19
},
"qed": {
"source": 0.72,
"target": 0.89,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.05,
"change": 0.04
},
"bbbp": {
"source": 0.24,
"target": 0.61,
"change": 0.37
},
"mutagenicit... | 2 | val | seen | O=C(Cc1ccc(O)c(Cl)c1)NCCc1cccc(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:04d2f22e4d0c87d1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient... | <SMILES> Oc1ccc2c3c1OC1c4[nH]ccc4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.18, "target": -27.13, "change": 2.05}, "qed": {"source": 0.16, "target": 0.77, "change": 0.61}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"sourc... | bbbp+plogp+qed | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]ccc4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.18,
"target": -27.13,
"change": 2.05
},
"qed": {
"source": 0.16,
"target": 0.77,
"change": 0.61
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.3,
"target": 0.96,
"change": 0.66
},
"mutageni... | 5 | val | seen | Oc1ccc2c3c1OC1c4[nH]ccc4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+plogp+qed |
mumoinstruct:train:54d24d2c54280610 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1nc(NCCO)nc(Nc2ccccc2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> CC(C)CNc1nc(C#N)nc(Nc2ccccc2)n1 </SMILES> | {"source_smiles": "N#Cc1nc(NCCO)nc(Nc2ccccc2)n1", "properties": {"plogp": {"source": -0.09, "target": 1.09, "change": 1.18}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.86, "change": 0.26}, "mutagenicity": {"source":... | bbbp+plogp+qed | N#Cc1nc(NCCO)nc(Nc2ccccc2)n1 | CC(C)CNc1nc(C#N)nc(Nc2ccccc2)n1 | {
"plogp": {
"source": -0.09,
"target": 1.09,
"change": 1.18
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.86,
"change": 0.26
},
"mutagenicity": {
... | 1 | val | seen | CC(C)CNc1nc(C#N)nc(Nc2ccccc2)n1 | bbbp+plogp+qed |
mumoinstruct:train:ead73c6735f3971c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penal... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12 </SMILES> | {"source_smiles": "CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1", "properties": {"plogp": {"source": -0.44, "target": 1.05, "change": 1.49}, "qed": {"source": 0.28, "target": 0.47, "change": 0.19}, "drd2": {"source": 0.19, "target": 0.8, "change": 0.61}, "bbbp": {"source": 0.17, "... | bbbp+plogp+qed | CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12 | {
"plogp": {
"source": -0.44,
"target": 1.05,
"change": 1.49
},
"qed": {
"source": 0.28,
"target": 0.47,
"change": 0.19
},
"drd2": {
"source": 0.19,
"target": 0.8,
"change": 0.61
},
"bbbp": {
"source": 0.17,
"target": 0.52,
"change": 0.35
},
"mutagenicit... | 1 | val | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12 | bbbp+plogp+qed |
mumoinstruct:train:aea4169ae29a9195 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and in... | <SMILES> OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCCOc2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "CCOC(=O)C(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1", "properties": {"plogp": {"source": 2.47, "target": 3.6, "change": 1.13}, "qed": {"source": 0.21, "target": 0.41, "change": 0.2}, "drd2": {"source": 0.2, "target": 0.72, "change": 0.52}, "bbbp": {"source": 0.51, "target": 0.75, "chan... | bbbp+plogp+qed | CCOC(=O)C(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 | OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCCOc2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": 2.47,
"target": 3.6,
"change": 1.13
},
"qed": {
"source": 0.21,
"target": 0.41,
"change": 0.2
},
"drd2": {
"source": 0.2,
"target": 0.72,
"change": 0.52
},
"bbbp": {
"source": 0.51,
"target": 0.75,
"change": 0.24
},
"mutagenicity":... | 5 | val | seen | OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCCOc2ccc(Cl)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:35ca5122249a071e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1nc(O)cc(C=Cc2ccccc2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> Nc1nc(C=Cc2ccccc2)cc(C(F)(F)F)n1 </SMILES> | {"source_smiles": "Nc1nc(O)cc(C=Cc2ccccc2)n1", "properties": {"plogp": {"source": 0.55, "target": 1.56, "change": 1.01}, "qed": {"source": 0.8, "target": 0.91, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.98, "change": 0.38}, "mutagenicity": {"source": 0.3,... | bbbp+plogp+qed | Nc1nc(O)cc(C=Cc2ccccc2)n1 | Nc1nc(C=Cc2ccccc2)cc(C(F)(F)F)n1 | {
"plogp": {
"source": 0.55,
"target": 1.56,
"change": 1.01
},
"qed": {
"source": 0.8,
"target": 0.91,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.98,
"change": 0.38
},
"mutagenicity": {
"... | 0 | val | seen | Nc1nc(C=Cc2ccccc2)cc(C(F)(F)F)n1 | bbbp+plogp+qed |
mumoinstruct:train:53962b2e33e2b0b4 | 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)Nc2ccccn2)CC[NH+]1Cc1ccccc1 </SMILES> | {"source_smiles": "CCC[NH+]1CCC(NC(=O)NC2CC[NH+](Cc3ccccc3)C(C)C2)CC1", "properties": {"plogp": {"source": -3.83, "target": -1.43, "change": 2.4}, "qed": {"source": 0.57, "target": 0.8, "change": 0.23}, "drd2": {"source": 0.03, "target": 0.03, "change": 0.0}, "bbbp": {"source": 0.33, "target": 0.83, "change": 0.5}, "mu... | bbbp+plogp+qed | CCC[NH+]1CCC(NC(=O)NC2CC[NH+](Cc3ccccc3)C(C)C2)CC1 | CC1CC(NC(=O)Nc2ccccn2)CC[NH+]1Cc1ccccc1 | {
"plogp": {
"source": -3.83,
"target": -1.43,
"change": 2.4
},
"qed": {
"source": 0.57,
"target": 0.8,
"change": 0.23
},
"drd2": {
"source": 0.03,
"target": 0.03,
"change": 0
},
"bbbp": {
"source": 0.33,
"target": 0.83,
"change": 0.5
},
"mutagenicity": ... | 1 | val | seen | CC1CC(NC(=O)Nc2ccccn2)CC[NH+]1Cc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:c7ddb12ce93b2a05 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)NC1CCN(C)C1=O)C(C)(C)C[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC(NC(=O)NC1CCN(C)C1=O)C(C)(C)C(C)(C)C </SMILES> | {"source_smiles": "CC(NC(=O)NC1CCN(C)C1=O)C(C)(C)C[NH+](C)C", "properties": {"plogp": {"source": -3.85, "target": -0.81, "change": 3.04}, "qed": {"source": 0.61, "target": 0.83, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.43, "target": 0.96, "change": 0.53}, "mutagenicit... | bbbp+plogp+qed | CC(NC(=O)NC1CCN(C)C1=O)C(C)(C)C[NH+](C)C | CC(NC(=O)NC1CCN(C)C1=O)C(C)(C)C(C)(C)C | {
"plogp": {
"source": -3.85,
"target": -0.81,
"change": 3.04
},
"qed": {
"source": 0.61,
"target": 0.83,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.43,
"target": 0.96,
"change": 0.53
},
"mutagenicity": {
... | 4 | val | seen | CC(NC(=O)NC1CCN(C)C1=O)C(C)(C)C(C)(C)C | bbbp+plogp+qed |
mumoinstruct:train:af14788b515436bc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(C=NNC(=O)C(=O)NN=Cc2cccc(OC)c2O)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COc1cccc(C=NNC(=O)c2cc3ccccc3o2)c1O </SMILES> | {"source_smiles": "COc1cccc(C=NNC(=O)C(=O)NN=Cc2cccc(OC)c2O)c1O", "properties": {"plogp": {"source": -0.36, "target": 1.54, "change": 1.9}, "qed": {"source": 0.33, "target": 0.57, "change": 0.24}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.31, "target": 0.58, "change": 0.27}, "mutagenic... | bbbp+plogp+qed | COc1cccc(C=NNC(=O)C(=O)NN=Cc2cccc(OC)c2O)c1O | COc1cccc(C=NNC(=O)c2cc3ccccc3o2)c1O | {
"plogp": {
"source": -0.36,
"target": 1.54,
"change": 1.9
},
"qed": {
"source": 0.33,
"target": 0.57,
"change": 0.24
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.31,
"target": 0.58,
"change": 0.27
},
"mutagenicity": {
... | 2 | val | seen | COc1cccc(C=NNC(=O)c2cc3ccccc3o2)c1O | bbbp+plogp+qed |
mumoinstruct:train:fd4f2b9d10f687c5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)CCN1C(N)=[NH+]CC1c1cnn(C)c1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CCc1ccc(CN2C(N)=[NH+]CC2c2cnn(C)c2C)cc1 </SMILES> | {"source_smiles": "CC[NH+](CC)CCN1C(N)=[NH+]CC1c1cnn(C)c1C", "properties": {"plogp": {"source": -6.05, "target": -2.13, "change": 3.92}, "qed": {"source": 0.54, "target": 0.85, "change": 0.31}, "drd2": {"source": 0.02, "target": 0.02, "change": 0.0}, "bbbp": {"source": 0.07, "target": 0.46, "change": 0.39}, "mutagenici... | bbbp+plogp+qed | CC[NH+](CC)CCN1C(N)=[NH+]CC1c1cnn(C)c1C | CCc1ccc(CN2C(N)=[NH+]CC2c2cnn(C)c2C)cc1 | {
"plogp": {
"source": -6.05,
"target": -2.13,
"change": 3.92
},
"qed": {
"source": 0.54,
"target": 0.85,
"change": 0.31
},
"drd2": {
"source": 0.02,
"target": 0.02,
"change": 0
},
"bbbp": {
"source": 0.07,
"target": 0.46,
"change": 0.39
},
"mutagenicity... | 2 | val | seen | CCc1ccc(CN2C(N)=[NH+]CC2c2cnn(C)c2C)cc1 | bbbp+plogp+qed |
mumoinstruct:train:fa1f2965d45d529f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(N)C3)c(F)c21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(NC)CC3)c(F)c21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(N)C3)c(F)c21", "properties": {"plogp": {"source": -1.82, "target": 0.49, "change": 2.31}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.03, "change": 0.01}, "bbbp": {"source": 0.26, "target": 0.46, "change": 0.2}, "m... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(N)C3)c(F)c21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(NC)CC3)c(F)c21 | {
"plogp": {
"source": -1.82,
"target": 0.49,
"change": 2.31
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.03,
"change": 0.01
},
"bbbp": {
"source": 0.26,
"target": 0.46,
"change": 0.2
},
"mutagenicit... | 5 | val | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(NC)CC3)c(F)c21 | bbbp+plogp+qed |
mumoinstruct:train:2ce88e3925d0c81f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cc([N+](=O)[O-])cn2C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cc([N+](=O)[O-])cn2C)CC1", "properties": {"plogp": {"source": -0.11, "target": 1.2, "change": 1.31}, "qed": {"source": 0.5, "target": 0.76, "change": 0.26}, "drd2": {"source": 0.02, "target": 0.43, "change": 0.41}, "bbbp": {"source": 0.19, "target": 0.39, "chang... | bbbp+plogp+qed | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cc([N+](=O)[O-])cn2C)CC1 | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2)CC1 | {
"plogp": {
"source": -0.11,
"target": 1.2,
"change": 1.31
},
"qed": {
"source": 0.5,
"target": 0.76,
"change": 0.26
},
"drd2": {
"source": 0.02,
"target": 0.43,
"change": 0.41
},
"bbbp": {
"source": 0.19,
"target": 0.39,
"change": 0.2
},
"mutagenicity"... | 0 | val | seen | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:1240c796c3d9c102 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cnnc1CNC(=O)N1CC[NH+](CC2CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CCn1cnnc1CNC(=O)N1CCN(C(C)C)CC1 </SMILES> | {"source_smiles": "CCn1cnnc1CNC(=O)N1CC[NH+](CC2CC2)CC1", "properties": {"plogp": {"source": -3.13, "target": -0.41, "change": 2.72}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.43, "target": 0.92, "change": 0.49}, "mutagenicity... | bbbp+plogp+qed | CCn1cnnc1CNC(=O)N1CC[NH+](CC2CC2)CC1 | CCn1cnnc1CNC(=O)N1CCN(C(C)C)CC1 | {
"plogp": {
"source": -3.13,
"target": -0.41,
"change": 2.72
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.43,
"target": 0.92,
"change": 0.49
},
"mutagenic... | 0 | val | seen | CCn1cnnc1CNC(=O)N1CCN(C(C)C)CC1 | bbbp+plogp+qed |
mumoinstruct:train:e4ad69724b206f40 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCNc1ccc(-c2ccc(N3CC(CNC(C)=O)OC3=O)cc2)ccc1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(=O)NCC1CN(c2ccc(C=O)cc2)C(=O)O1 </SMILES> | {"source_smiles": "C=CCNc1ccc(-c2ccc(N3CC(CNC(C)=O)OC3=O)cc2)ccc1=O", "properties": {"plogp": {"source": -2.98, "target": -0.41, "change": 2.57}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.9, "change": 0.33}, "muta... | bbbp+plogp+qed | C=CCNc1ccc(-c2ccc(N3CC(CNC(C)=O)OC3=O)cc2)ccc1=O | CC(=O)NCC1CN(c2ccc(C=O)cc2)C(=O)O1 | {
"plogp": {
"source": -2.98,
"target": -0.41,
"change": 2.57
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.9,
"change": 0.33
},
"mutagenicity": {
... | 5 | val | seen | CC(=O)NCC1CN(c2ccc(C=O)cc2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:23e721ac673f0338 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCOCCOCCOCCOCCOCCOCC#Cc1cncc(OCC2CCCN2C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cc1ccc(C#Cc2cncc(OCC3CCCN3C)c2)cc1 </SMILES> | {"source_smiles": "COCCOCCOCCOCCOCCOCCOCC#Cc1cncc(OCC2CCCN2C)c1", "properties": {"plogp": {"source": -0.93, "target": 0.97, "change": 1.9}, "qed": {"source": 0.16, "target": 0.81, "change": 0.65}, "drd2": {"source": 0.03, "target": 0.26, "change": 0.23}, "bbbp": {"source": 0.58, "target": 0.9, "change": 0.32}, "mutagen... | bbbp+plogp+qed | COCCOCCOCCOCCOCCOCCOCC#Cc1cncc(OCC2CCCN2C)c1 | Cc1ccc(C#Cc2cncc(OCC3CCCN3C)c2)cc1 | {
"plogp": {
"source": -0.93,
"target": 0.97,
"change": 1.9
},
"qed": {
"source": 0.16,
"target": 0.81,
"change": 0.65
},
"drd2": {
"source": 0.03,
"target": 0.26,
"change": 0.23
},
"bbbp": {
"source": 0.58,
"target": 0.9,
"change": 0.32
},
"mutagenicity... | 5 | val | seen | Cc1ccc(C#Cc2cncc(OCC3CCCN3C)c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:dc13d7c2f711c517 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(C(=O)c2ccc(CNC(=O)C(C)[NH+]3CCCCCC3)cc2)CC(C)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CCC(C)C(=O)NCc1ccc(C(=O)N2CC(C)OC(C)C2)cc1 </SMILES> | {"source_smiles": "CC1CN(C(=O)c2ccc(CNC(=O)C(C)[NH+]3CCCCCC3)cc2)CC(C)O1", "properties": {"plogp": {"source": -5.3, "target": 0.38, "change": 5.68}, "qed": {"source": 0.78, "target": 0.9, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.15, "target": 0.82, "change": 0.67}, "m... | bbbp+plogp+qed | CC1CN(C(=O)c2ccc(CNC(=O)C(C)[NH+]3CCCCCC3)cc2)CC(C)O1 | CCC(C)C(=O)NCc1ccc(C(=O)N2CC(C)OC(C)C2)cc1 | {
"plogp": {
"source": -5.3,
"target": 0.38,
"change": 5.68
},
"qed": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.15,
"target": 0.82,
"change": 0.67
},
"mutagenicity": {
... | 4 | val | seen | CCC(C)C(=O)NCc1ccc(C(=O)N2CC(C)OC(C)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:653abd5fb5cad163 | 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> Cn1c(C2CCOC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O </SMILES> | {"source_smiles": "Cn1c(C2COCC2O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O", "properties": {"plogp": {"source": -1.9, "target": -0.62, "change": 1.28}, "qed": {"source": 0.71, "target": 0.86, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.9, "change": 0.43}, "mutagenic... | bbbp+plogp+qed | Cn1c(C2COCC2O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O | Cn1c(C2CCOC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O | {
"plogp": {
"source": -1.9,
"target": -0.62,
"change": 1.28
},
"qed": {
"source": 0.71,
"target": 0.86,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.9,
"change": 0.43
},
"mutagenicity": {
... | 4 | val | seen | Cn1c(C2CCOC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O | bbbp+plogp+qed |
mumoinstruct:train:f03231295f9bc4b8 | 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]c(=O)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": 1.05, "change": 1.64}, "qed": {"source": 0.22, "target": 0.47, "change": 0.25}, "drd2": {"source": 0.27, "target": 0.8, "change": 0.53}, "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]c(=O)c2ccccc12 | {
"plogp": {
"source": -0.59,
"target": 1.05,
"change": 1.64
},
"qed": {
"source": 0.22,
"target": 0.47,
"change": 0.25
},
"drd2": {
"source": 0.27,
"target": 0.8,
"change": 0.53
},
"bbbp": {
"source": 0.19,
"target": 0.52,
"change": 0.33
},
"mutagenicit... | 0 | val | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12 | bbbp+plogp+qed |
mumoinstruct:train:d43267cb0155d180 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(N2CCN(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> COc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "COc1cccc(N2CCN(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)c1", "properties": {"plogp": {"source": 0.99, "target": 2.33, "change": 1.34}, "qed": {"source": 0.83, "target": 0.95, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.74, "target": 0.97, "change": 0.23}, "mutag... | bbbp+plogp+qed | COc1cccc(N2CCN(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)c1 | COc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1 | {
"plogp": {
"source": 0.99,
"target": 2.33,
"change": 1.34
},
"qed": {
"source": 0.83,
"target": 0.95,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.74,
"target": 0.97,
"change": 0.23
},
"mutagenicity": {
... | 1 | val | seen | COc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:26313cb00a4bb662 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)NO)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)NO)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.12, "target": 0.58, "change": 1.7}, "qed": {"source": 0.51, "target": 0.66, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.51, "change": 0.51}, "bbbp": {"source": 0.5, "target": 0.71, "change": 0.21}, "m... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)NO)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.12,
"target": 0.58,
"change": 1.7
},
"qed": {
"source": 0.51,
"target": 0.66,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0.51,
"change": 0.51
},
"bbbp": {
"source": 0.5,
"target": 0.71,
"change": 0.21
},
"mutagenicity": ... | 4 | val | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:b0d57f456fb41af6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNC1(C(N)=O)CCC([NH+]2CCC([NH+](CC)CC)C2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCNC1(C(N)=O)CCC([NH+]2CCC(C(C)(C)C)CC2)C1 </SMILES> | {"source_smiles": "CCNC1(C(N)=O)CCC([NH+]2CCC([NH+](CC)CC)C2)C1", "properties": {"plogp": {"source": -6.6, "target": -3.25, "change": 3.35}, "qed": {"source": 0.44, "target": 0.72, "change": 0.28}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.32, "target": 0.84, "change": 0.52}, "mutag... | bbbp+plogp+qed | CCNC1(C(N)=O)CCC([NH+]2CCC([NH+](CC)CC)C2)C1 | CCNC1(C(N)=O)CCC([NH+]2CCC(C(C)(C)C)CC2)C1 | {
"plogp": {
"source": -6.6,
"target": -3.25,
"change": 3.35
},
"qed": {
"source": 0.44,
"target": 0.72,
"change": 0.28
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.32,
"target": 0.84,
"change": 0.52
},
"mutagenicity... | 2 | val | seen | CCNC1(C(N)=O)CCC([NH+]2CCC(C(C)(C)C)CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:8a03b19a4ce20252 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(NC(=O)C(=O)NC2CCC([NH+](C)C)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> COc1ccc(NC(=O)C(=O)NC2CCC(c3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "COc1ccc(NC(=O)C(=O)NC2CCC([NH+](C)C)C2)cc1", "properties": {"plogp": {"source": -2.38, "target": 2.3, "change": 4.68}, "qed": {"source": 0.68, "target": 0.83, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.92, "change": 0.36}, "mutagenicit... | bbbp+plogp+qed | COc1ccc(NC(=O)C(=O)NC2CCC([NH+](C)C)C2)cc1 | COc1ccc(NC(=O)C(=O)NC2CCC(c3ccccc3)CC2)cc1 | {
"plogp": {
"source": -2.38,
"target": 2.3,
"change": 4.68
},
"qed": {
"source": 0.68,
"target": 0.83,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.92,
"change": 0.36
},
"mutagenicity": {
... | 0 | val | seen | COc1ccc(NC(=O)C(=O)NC2CCC(c3ccccc3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:be29d7fa79a1a120 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)nc(O)nc3O)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)nc(O)nc3O)CC2)cc1", "properties": {"plogp": {"source": 0.16, "target": 2.19, "change": 2.03}, "qed": {"source": 0.7, "target": 0.91, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.95, "change": 0.22}, "mut... | bbbp+plogp+qed | Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)nc(O)nc3O)CC2)cc1 | Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 | {
"plogp": {
"source": 0.16,
"target": 2.19,
"change": 2.03
},
"qed": {
"source": 0.7,
"target": 0.91,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.95,
"change": 0.22
},
"mutagenicity": {
... | 2 | val | seen | Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:414665dbeeb69544 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C[NH+](C2COCC2C(=O)[O-])C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> CCCNC(=O)C1COCC1[NH+]1CC(C)C1 </SMILES> | {"source_smiles": "CC1C[NH+](C2COCC2C(=O)[O-])C1", "properties": {"plogp": {"source": -6.58, "target": -4.05, "change": 2.53}, "qed": {"source": 0.51, "target": 0.65, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.19, "target": 0.44, "change": 0.25}, "mutagenicity": {"sourc... | bbbp+plogp+qed | CC1C[NH+](C2COCC2C(=O)[O-])C1 | CCCNC(=O)C1COCC1[NH+]1CC(C)C1 | {
"plogp": {
"source": -6.58,
"target": -4.05,
"change": 2.53
},
"qed": {
"source": 0.51,
"target": 0.65,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.19,
"target": 0.44,
"change": 0.25
},
"mutagenicity": {
... | 5 | val | seen | CCCNC(=O)C1COCC1[NH+]1CC(C)C1 | bbbp+plogp+qed |
mumoinstruct:train:5a6ea8e08ebf5f73 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCc1ccc(Cl)s1)Nc1cnn(CC[NH+]2CCCCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CCn1cc(NC(=O)CCc2ccc(Cl)s2)cn1 </SMILES> | {"source_smiles": "O=C(CCc1ccc(Cl)s1)Nc1cnn(CC[NH+]2CCCCC2)c1", "properties": {"plogp": {"source": -0.62, "target": 1.65, "change": 2.27}, "qed": {"source": 0.79, "target": 0.92, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.74, "target": 0.97, "change": 0.23}, "mutagen... | bbbp+plogp+qed | O=C(CCc1ccc(Cl)s1)Nc1cnn(CC[NH+]2CCCCC2)c1 | CCn1cc(NC(=O)CCc2ccc(Cl)s2)cn1 | {
"plogp": {
"source": -0.62,
"target": 1.65,
"change": 2.27
},
"qed": {
"source": 0.79,
"target": 0.92,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.74,
"target": 0.97,
"change": 0.23
},
"mutagenicity... | 1 | val | seen | CCn1cc(NC(=O)CCc2ccc(Cl)s2)cn1 | bbbp+plogp+qed |
mumoinstruct:train:dc93dffbbd1c2c9b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)CN1CC2(CCC1=O)CC[NH+](Cc1ncccn1)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> O=C1CCC2(CC[NH+](Cc3ncccn3)CC2)CN1Cc1ccccc1 </SMILES> | {"source_smiles": "NC(=O)CN1CC2(CCC1=O)CC[NH+](Cc1ncccn1)CC2", "properties": {"plogp": {"source": -3.97, "target": -1.52, "change": 2.45}, "qed": {"source": 0.73, "target": 0.91, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.43, "target": 0.7, "change": 0.27}, "mutageni... | bbbp+plogp+qed | NC(=O)CN1CC2(CCC1=O)CC[NH+](Cc1ncccn1)CC2 | O=C1CCC2(CC[NH+](Cc3ncccn3)CC2)CN1Cc1ccccc1 | {
"plogp": {
"source": -3.97,
"target": -1.52,
"change": 2.45
},
"qed": {
"source": 0.73,
"target": 0.91,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.43,
"target": 0.7,
"change": 0.27
},
"mutagenici... | 1 | val | seen | O=C1CCC2(CC[NH+](Cc3ncccn3)CC2)CN1Cc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:f8f9e3232de34e65 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C(O)CO)N1CC=C(c2c(F)cc(N3CC(CO)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> O=C1OC(CO)CN1c1cc(F)c(C2=CCN(Cc3ccccc3)CC2)c(F)c1 </SMILES> | {"source_smiles": "O=C(C(O)CO)N1CC=C(c2c(F)cc(N3CC(CO)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -2.13, "target": 0.97, "change": 3.1}, "qed": {"source": 0.66, "target": 0.83, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.61, "change": 0.6}, "bbbp": {"source": 0.6, "target": 0.83, "change": 0.23}, "mut... | bbbp+plogp+qed | O=C(C(O)CO)N1CC=C(c2c(F)cc(N3CC(CO)OC3=O)cc2F)CC1 | O=C1OC(CO)CN1c1cc(F)c(C2=CCN(Cc3ccccc3)CC2)c(F)c1 | {
"plogp": {
"source": -2.13,
"target": 0.97,
"change": 3.1
},
"qed": {
"source": 0.66,
"target": 0.83,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.61,
"change": 0.6
},
"bbbp": {
"source": 0.6,
"target": 0.83,
"change": 0.23
},
"mutagenicity"... | 4 | val | seen | O=C1OC(CO)CN1c1cc(F)c(C2=CCN(Cc3ccccc3)CC2)c(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:e925ca23f0098922 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)CC(C)NC1=[NH+]CCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CC[NH+](CC)CC(NC1=[NH+]CCCC1)c1ccccc1 </SMILES> | {"source_smiles": "CC[NH+](CC)CC(C)NC1=[NH+]CCCC1", "properties": {"plogp": {"source": -5.81, "target": -3.64, "change": 2.17}, "qed": {"source": 0.51, "target": 0.67, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.22, "target": 0.43, "change": 0.21}, "mutagenicity": {"s... | bbbp+plogp+qed | CC[NH+](CC)CC(C)NC1=[NH+]CCCC1 | CC[NH+](CC)CC(NC1=[NH+]CCCC1)c1ccccc1 | {
"plogp": {
"source": -5.81,
"target": -3.64,
"change": 2.17
},
"qed": {
"source": 0.51,
"target": 0.67,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.22,
"target": 0.43,
"change": 0.21
},
"mutagenic... | 0 | val | seen | CC[NH+](CC)CC(NC1=[NH+]CCCC1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:0bc00d2638458b5f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCc1nc(C(=O)Nc2cnn(CC[NH+]3CCCCC3)c2)cs1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCn1cc(NC(=O)c2csc(COC)n2)cn1 </SMILES> | {"source_smiles": "COCc1nc(C(=O)Nc2cnn(CC[NH+]3CCCCC3)c2)cs1", "properties": {"plogp": {"source": -1.71, "target": 0.52, "change": 2.23}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.5, "target": 0.94, "change": 0.44}, "mutagenic... | bbbp+plogp+qed | COCc1nc(C(=O)Nc2cnn(CC[NH+]3CCCCC3)c2)cs1 | CCn1cc(NC(=O)c2csc(COC)n2)cn1 | {
"plogp": {
"source": -1.71,
"target": 0.52,
"change": 2.23
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.5,
"target": 0.94,
"change": 0.44
},
"mutagenicity"... | 2 | val | seen | CCn1cc(NC(=O)c2csc(COC)n2)cn1 | bbbp+plogp+qed |
mumoinstruct:train:5b5e346bb6bceb56 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(c2ccc(CNC(=O)c3ccccc3C(C)=O)cn2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(=O)c1ccccc1C(=O)NCc1ccc(N2CCCC2)nc1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(c2ccc(CNC(=O)c3ccccc3C(C)=O)cn2)CC1", "properties": {"plogp": {"source": -0.97, "target": 1.75, "change": 2.72}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.96, "change": 0.58}, "mutag... | bbbp+plogp+qed | CC[NH+]1CCN(c2ccc(CNC(=O)c3ccccc3C(C)=O)cn2)CC1 | CC(=O)c1ccccc1C(=O)NCc1ccc(N2CCCC2)nc1 | {
"plogp": {
"source": -0.97,
"target": 1.75,
"change": 2.72
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.96,
"change": 0.58
},
"mutagenicity": {
... | 0 | val | seen | CC(=O)c1ccccc1C(=O)NCc1ccc(N2CCCC2)nc1 | bbbp+plogp+qed |
mumoinstruct:train:0ecc44cac6651fb6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)Cc1ccc(C(=O)NC2CCC([NH+]3CCCCC3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CS(=O)(=O)Cc1ccc(C(=O)NC2CCCCC2)cc1 </SMILES> | {"source_smiles": "CS(=O)(=O)Cc1ccc(C(=O)NC2CCC([NH+]3CCCCC3)CC2)cc1", "properties": {"plogp": {"source": -0.97, "target": 1.54, "change": 2.51}, "qed": {"source": 0.81, "target": 0.93, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.96, "change": 0.49}, "mut... | bbbp+plogp+qed | CS(=O)(=O)Cc1ccc(C(=O)NC2CCC([NH+]3CCCCC3)CC2)cc1 | CS(=O)(=O)Cc1ccc(C(=O)NC2CCCCC2)cc1 | {
"plogp": {
"source": -0.97,
"target": 1.54,
"change": 2.51
},
"qed": {
"source": 0.81,
"target": 0.93,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.96,
"change": 0.49
},
"mutagenicity": {
... | 2 | val | seen | CS(=O)(=O)Cc1ccc(C(=O)NC2CCCCC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:9a43fede0104c119 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1C2CCCC1CC(NC(=O)C1CCCC[NH+]1Cc1cccnc1)C2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> O=C(NCC1CCC1)C1CCCC[NH+]1Cc1cccnc1 </SMILES> | {"source_smiles": "C[NH+]1C2CCCC1CC(NC(=O)C1CCCC[NH+]1Cc1cccnc1)C2", "properties": {"plogp": {"source": -5.49, "target": -2.24, "change": 3.25}, "qed": {"source": 0.69, "target": 0.85, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.34, "target": 0.86, "change": 0.52}, "... | bbbp+plogp+qed | C[NH+]1C2CCCC1CC(NC(=O)C1CCCC[NH+]1Cc1cccnc1)C2 | O=C(NCC1CCC1)C1CCCC[NH+]1Cc1cccnc1 | {
"plogp": {
"source": -5.49,
"target": -2.24,
"change": 3.25
},
"qed": {
"source": 0.69,
"target": 0.85,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.34,
"target": 0.86,
"change": 0.52
},
"mutageni... | 2 | val | seen | O=C(NCC1CCC1)C1CCCC[NH+]1Cc1cccnc1 | bbbp+plogp+qed |
mumoinstruct:train:783f6d9651d1ba67 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCOCC3)nc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCOCC3)nc2)cc1", "properties": {"plogp": {"source": 0.3, "target": 1.92, "change": 1.62}, "qed": {"source": 0.83, "target": 0.95, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.92, "change": 0.32}, "mutagenicit... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCOCC3)nc2)cc1 | O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(Cl)cc1 | {
"plogp": {
"source": 0.3,
"target": 1.92,
"change": 1.62
},
"qed": {
"source": 0.83,
"target": 0.95,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.92,
"change": 0.32
},
"mutagenicity": {
"... | 2 | val | seen | O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:d2d45c19f9e3a6f4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1nc(O)c(Cl)c(-c2ccc(O)cc2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CC(C)(C)c1ccc(-c2nc(N)nc(O)c2Cl)cc1 </SMILES> | {"source_smiles": "Nc1nc(O)c(Cl)c(-c2ccc(O)cc2)n1", "properties": {"plogp": {"source": 0.43, "target": 1.59, "change": 1.16}, "qed": {"source": 0.7, "target": 0.84, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.17, "target": 0.63, "change": 0.46}, "mutagenicity": {"source"... | bbbp+plogp+qed | Nc1nc(O)c(Cl)c(-c2ccc(O)cc2)n1 | CC(C)(C)c1ccc(-c2nc(N)nc(O)c2Cl)cc1 | {
"plogp": {
"source": 0.43,
"target": 1.59,
"change": 1.16
},
"qed": {
"source": 0.7,
"target": 0.84,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.17,
"target": 0.63,
"change": 0.46
},
"mutagenicity": {
... | 5 | val | seen | CC(C)(C)c1ccc(-c2nc(N)nc(O)c2Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:9df75a42ff9b9666 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])c1cc(SCC(=O)N2CCOCC2)ccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> Cc1cccc(NC(=O)c2cc(SCC(=O)N3CCOCC3)ccn2)c1 </SMILES> | {"source_smiles": "O=C([O-])c1cc(SCC(=O)N2CCOCC2)ccn1", "properties": {"plogp": {"source": -1.54, "target": 1.33, "change": 2.87}, "qed": {"source": 0.69, "target": 0.82, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.91, "change": 0.24}, "mutagenicity": {"s... | bbbp+plogp+qed | O=C([O-])c1cc(SCC(=O)N2CCOCC2)ccn1 | Cc1cccc(NC(=O)c2cc(SCC(=O)N3CCOCC3)ccn2)c1 | {
"plogp": {
"source": -1.54,
"target": 1.33,
"change": 2.87
},
"qed": {
"source": 0.69,
"target": 0.82,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.91,
"change": 0.24
},
"mutagenicity": {
... | 0 | val | seen | Cc1cccc(NC(=O)c2cc(SCC(=O)N3CCOCC3)ccn2)c1 | bbbp+plogp+qed |
mumoinstruct:train:62d9109297110793 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(COCc1ccc(Cl)cc1)CN1CCN(CC(O)COCc2ccc(Cl)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> OC(COCc1ccc(Cl)cc1)CN1CC=C(c2ccccc2)CC1 </SMILES> | {"source_smiles": "OC(COCc1ccc(Cl)cc1)CN1CCN(CC(O)COCc2ccc(Cl)cc2)CC1", "properties": {"plogp": {"source": 0.72, "target": 1.81, "change": 1.09}, "qed": {"source": 0.48, "target": 0.81, "change": 0.33}, "drd2": {"source": 0.18, "target": 0.56, "change": 0.38}, "bbbp": {"source": 0.48, "target": 0.91, "change": 0.43}, "... | bbbp+plogp+qed | OC(COCc1ccc(Cl)cc1)CN1CCN(CC(O)COCc2ccc(Cl)cc2)CC1 | OC(COCc1ccc(Cl)cc1)CN1CC=C(c2ccccc2)CC1 | {
"plogp": {
"source": 0.72,
"target": 1.81,
"change": 1.09
},
"qed": {
"source": 0.48,
"target": 0.81,
"change": 0.33
},
"drd2": {
"source": 0.18,
"target": 0.56,
"change": 0.38
},
"bbbp": {
"source": 0.48,
"target": 0.91,
"change": 0.43
},
"mutagenicit... | 1 | val | seen | OC(COCc1ccc(Cl)cc1)CN1CC=C(c2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:d8a76d281004d5d5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penali... | <SMILES> Cc1c(CC(C)C)[nH]c2c1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -27.84, "target": -19.21, "change": 8.63}, "qed": {"source": 0.35, "target": 0.68, "change": 0.33}, "drd2": {"source": 0.04, "target": 0.55, "change": 0.51}, "bbbp": {"source": 0.73... | bbbp+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1c(CC(C)C)[nH]c2c1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -27.84,
"target": -19.21,
"change": 8.63
},
"qed": {
"source": 0.35,
"target": 0.68,
"change": 0.33
},
"drd2": {
"source": 0.04,
"target": 0.55,
"change": 0.51
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagen... | 2 | val | seen | Cc1c(CC(C)C)[nH]c2c1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+plogp+qed |
mumoinstruct:train:e9f25e951b048590 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NS(=O)(=O)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(=O)OC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)C(=O)OC2)cc1 </SMILES> | {"source_smiles": "CC(=O)NS(=O)(=O)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(=O)OC2)cc1", "properties": {"plogp": {"source": 0.14, "target": 1.36, "change": 1.22}, "qed": {"source": 0.7, "target": 0.81, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.3, "target": 0.91, "change": ... | bbbp+plogp+qed | CC(=O)NS(=O)(=O)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(=O)OC2)cc1 | CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)C(=O)OC2)cc1 | {
"plogp": {
"source": 0.14,
"target": 1.36,
"change": 1.22
},
"qed": {
"source": 0.7,
"target": 0.81,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.3,
"target": 0.91,
"change": 0.61
},
"mutagenicity": ... | 5 | val | seen | CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)C(=O)OC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:a053142ff3d86ed5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)Cc1ccc(CNC(=O)NCc2ccc(N3CCCC3)[nH+]c2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> O=C(NCc1ccc(N2CCCC2)[nH+]c1)NCC1(c2ccccc2)CC1 </SMILES> | {"source_smiles": "C[NH+](C)Cc1ccc(CNC(=O)NCc2ccc(N3CCCC3)[nH+]c2)cc1", "properties": {"plogp": {"source": -1.75, "target": 0.22, "change": 1.97}, "qed": {"source": 0.67, "target": 0.84, "change": 0.17}, "drd2": {"source": 0.02, "target": 0.02, "change": 0.0}, "bbbp": {"source": 0.19, "target": 0.93, "change": 0.74}, "... | bbbp+plogp+qed | C[NH+](C)Cc1ccc(CNC(=O)NCc2ccc(N3CCCC3)[nH+]c2)cc1 | O=C(NCc1ccc(N2CCCC2)[nH+]c1)NCC1(c2ccccc2)CC1 | {
"plogp": {
"source": -1.75,
"target": 0.22,
"change": 1.97
},
"qed": {
"source": 0.67,
"target": 0.84,
"change": 0.17
},
"drd2": {
"source": 0.02,
"target": 0.02,
"change": 0
},
"bbbp": {
"source": 0.19,
"target": 0.93,
"change": 0.74
},
"mutagenicity"... | 5 | val | seen | O=C(NCc1ccc(N2CCCC2)[nH+]c1)NCC1(c2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:7e7d8c871ebb7d52 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(COc1ccc(F)cc1)CN1CC[NH2+]CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CC1CCN(CC(O)COc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "OC(COc1ccc(F)cc1)CN1CC[NH2+]CC1", "properties": {"plogp": {"source": -2.53, "target": 0.98, "change": 3.51}, "qed": {"source": 0.74, "target": 0.89, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.44, "target": 0.99, "change": 0.55}, "mutagenicity": {"sour... | bbbp+plogp+qed | OC(COc1ccc(F)cc1)CN1CC[NH2+]CC1 | CC1CCN(CC(O)COc2ccc(F)cc2)CC1 | {
"plogp": {
"source": -2.53,
"target": 0.98,
"change": 3.51
},
"qed": {
"source": 0.74,
"target": 0.89,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.44,
"target": 0.99,
"change": 0.55
},
"mutagenicity": {
... | 4 | val | seen | CC1CCN(CC(O)COc2ccc(F)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:4064ccdb8407d515 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1ccc(NC(=O)C2C3CCC(O3)C2C(=O)O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> O=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc2ccccc2c1 </SMILES> | {"source_smiles": "O=C(O)c1ccc(NC(=O)C2C3CCC(O3)C2C(=O)O)cc1", "properties": {"plogp": {"source": -1.71, "target": -0.68, "change": 1.03}, "qed": {"source": 0.77, "target": 0.91, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.45, "target": 0.79, "change": 0.34}, "mutagenici... | bbbp+plogp+qed | O=C(O)c1ccc(NC(=O)C2C3CCC(O3)C2C(=O)O)cc1 | O=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc2ccccc2c1 | {
"plogp": {
"source": -1.71,
"target": -0.68,
"change": 1.03
},
"qed": {
"source": 0.77,
"target": 0.91,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.45,
"target": 0.79,
"change": 0.34
},
"mutagenicity": {
... | 0 | val | seen | O=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc2ccccc2c1 | bbbp+plogp+qed |
mumoinstruct:train:eb6186b9c9261b74 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CC5CCC(C4)O5)n3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccc(F)c(C)n3)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CC5CCC(C4)O5)n3)C2)cc1", "properties": {"plogp": {"source": -1.36, "target": 0.83, "change": 2.19}, "qed": {"source": 0.74, "target": 0.89, "change": 0.15}, "drd2": {"source": 0.04, "target": 0.0, "change": -0.04}, "bbbp": {"source": 0.58, "target": 0.88, "change": 0.... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CC5CCC(C4)O5)n3)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3ccc(F)c(C)n3)C2)cc1 | {
"plogp": {
"source": -1.36,
"target": 0.83,
"change": 2.19
},
"qed": {
"source": 0.74,
"target": 0.89,
"change": 0.15
},
"drd2": {
"source": 0.04,
"target": 0,
"change": -0.04
},
"bbbp": {
"source": 0.58,
"target": 0.88,
"change": 0.3
},
"mutagenicity"... | 4 | val | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3ccc(F)c(C)n3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:4c7a8ac4f84d04ce | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc2oc(C(=O)NCC(O)C[NH+](C)C)c(C)c2cc1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCC(O)CNC(=O)c1oc2cc(C)c(C)cc2c1C </SMILES> | {"source_smiles": "Cc1cc2oc(C(=O)NCC(O)C[NH+](C)C)c(C)c2cc1C", "properties": {"plogp": {"source": -1.86, "target": 0.87, "change": 2.73}, "qed": {"source": 0.76, "target": 0.9, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.37, "target": 0.94, "change": 0.57}, "mutagenicity... | bbbp+plogp+qed | Cc1cc2oc(C(=O)NCC(O)C[NH+](C)C)c(C)c2cc1C | CCC(O)CNC(=O)c1oc2cc(C)c(C)cc2c1C | {
"plogp": {
"source": -1.86,
"target": 0.87,
"change": 2.73
},
"qed": {
"source": 0.76,
"target": 0.9,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.37,
"target": 0.94,
"change": 0.57
},
"mutagenicity": {
... | 2 | val | seen | CCC(O)CNC(=O)c1oc2cc(C)c(C)cc2c1C | bbbp+plogp+qed |
mumoinstruct:train:d2a937bb1cccdefd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCC[NH+](CC(=O)NCc2ccccc2Cn2cccn2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC1CCN(C(=O)NCc2ccccc2Cn2cccn2)CC1 </SMILES> | {"source_smiles": "CC1CCC[NH+](CC(=O)NCc2ccccc2Cn2cccn2)CC1", "properties": {"plogp": {"source": -5.32, "target": 1.54, "change": 6.86}, "qed": {"source": 0.83, "target": 0.94, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.62, "target": 0.99, "change": 0.37}, "mutagenic... | bbbp+plogp+qed | CC1CCC[NH+](CC(=O)NCc2ccccc2Cn2cccn2)CC1 | CC1CCN(C(=O)NCc2ccccc2Cn2cccn2)CC1 | {
"plogp": {
"source": -5.32,
"target": 1.54,
"change": 6.86
},
"qed": {
"source": 0.83,
"target": 0.94,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.62,
"target": 0.99,
"change": 0.37
},
"mutagenicity... | 0 | val | seen | CC1CCN(C(=O)NCc2ccccc2Cn2cccn2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:41b38c887c1f1247 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CSC(CO)C(C)NC(=O)NCc1cc(=O)[nH]c2ccccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC(NC(=O)NCc1cc(=O)[nH]c2ccccc12)C1CCCCC1 </SMILES> | {"source_smiles": "CSC(CO)C(C)NC(=O)NCc1cc(=O)[nH]c2ccccc12", "properties": {"plogp": {"source": -0.91, "target": 1.23, "change": 2.14}, "qed": {"source": 0.64, "target": 0.81, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.98, "change": 0.33}, "mutagenicity... | bbbp+plogp+qed | CSC(CO)C(C)NC(=O)NCc1cc(=O)[nH]c2ccccc12 | CC(NC(=O)NCc1cc(=O)[nH]c2ccccc12)C1CCCCC1 | {
"plogp": {
"source": -0.91,
"target": 1.23,
"change": 2.14
},
"qed": {
"source": 0.64,
"target": 0.81,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.98,
"change": 0.33
},
"mutagenicity": {
... | 5 | val | seen | CC(NC(=O)NCc1cc(=O)[nH]c2ccccc12)C1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:8b01dee9efda5e43 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)c1c(C(=O)[O-])cnn1CCC#N </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> CCCNC(=O)c1cnn(CCC#N)c1C(C)C </SMILES> | {"source_smiles": "CC(C)c1c(C(=O)[O-])cnn1CCC#N", "properties": {"plogp": {"source": -1.58, "target": 0.58, "change": 2.16}, "qed": {"source": 0.71, "target": 0.84, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.02, "change": 0.02}, "bbbp": {"source": 0.56, "target": 0.91, "change": 0.35}, "mutagenicity": {"sourc... | bbbp+plogp+qed | CC(C)c1c(C(=O)[O-])cnn1CCC#N | CCCNC(=O)c1cnn(CCC#N)c1C(C)C | {
"plogp": {
"source": -1.58,
"target": 0.58,
"change": 2.16
},
"qed": {
"source": 0.71,
"target": 0.84,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0.02,
"change": 0.02
},
"bbbp": {
"source": 0.56,
"target": 0.91,
"change": 0.35
},
"mutagenicity"... | 1 | val | seen | CCCNC(=O)c1cnn(CCC#N)c1C(C)C | bbbp+plogp+qed |
mumoinstruct:train:aefeab151556e00c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 </SMILES> | {"source_smiles": "O=S(=O)(c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1", "properties": {"plogp": {"source": 0.44, "target": 1.46, "change": 1.02}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.94, "change": 0.26}, "m... | bbbp+plogp+qed | O=S(=O)(c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 | O=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 | {
"plogp": {
"source": 0.44,
"target": 1.46,
"change": 1.02
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.94,
"change": 0.26
},
"mutagenicity": {
... | 1 | val | seen | O=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 | bbbp+plogp+qed |
mumoinstruct:train:277934be93fc937a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)NC)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(Cl)c1 </SMILES> | {"source_smiles": "CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)NC)c1", "properties": {"plogp": {"source": 0.47, "target": 1.93, "change": 1.46}, "qed": {"source": 0.71, "target": 0.88, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.93, "change": 0.42}, "mutagen... | bbbp+plogp+qed | CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)NC)c1 | CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(Cl)c1 | {
"plogp": {
"source": 0.47,
"target": 1.93,
"change": 1.46
},
"qed": {
"source": 0.71,
"target": 0.88,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.93,
"change": 0.42
},
"mutagenicity": {
... | 2 | val | seen | CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:fbdc6772bc191030 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)NNC(=O)c2cccc3ncccc23)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> O=C(NNC(=O)c1cccc2ncccc12)NC1CCCC1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)NNC(=O)c2cccc3ncccc23)C1", "properties": {"plogp": {"source": -2.24, "target": 1.18, "change": 3.42}, "qed": {"source": 0.6, "target": 0.74, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.62, "target": 0.93, "change": 0.31}, "mutag... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)NNC(=O)c2cccc3ncccc23)C1 | O=C(NNC(=O)c1cccc2ncccc12)NC1CCCC1 | {
"plogp": {
"source": -2.24,
"target": 1.18,
"change": 3.42
},
"qed": {
"source": 0.6,
"target": 0.74,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.62,
"target": 0.93,
"change": 0.31
},
"mutagenicity"... | 0 | val | seen | O=C(NNC(=O)c1cccc2ncccc12)NC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:af14788b515436bc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(C=NNC(=O)C(=O)NN=Cc2cccc(OC)c2O)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COc1cccc(C=NNC(=O)c2cccc(C(F)(F)F)c2)c1O </SMILES> | {"source_smiles": "COc1cccc(C=NNC(=O)C(=O)NN=Cc2cccc(OC)c2O)c1O", "properties": {"plogp": {"source": -0.36, "target": 1.8, "change": 2.16}, "qed": {"source": 0.33, "target": 0.66, "change": 0.33}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.31, "target": 0.92, "change": 0.61}, "mutagenic... | bbbp+plogp+qed | COc1cccc(C=NNC(=O)C(=O)NN=Cc2cccc(OC)c2O)c1O | COc1cccc(C=NNC(=O)c2cccc(C(F)(F)F)c2)c1O | {
"plogp": {
"source": -0.36,
"target": 1.8,
"change": 2.16
},
"qed": {
"source": 0.33,
"target": 0.66,
"change": 0.33
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.31,
"target": 0.92,
"change": 0.61
},
"mutagenicity": {
... | 2 | val | seen | COc1cccc(C=NNC(=O)c2cccc(C(F)(F)F)c2)c1O | bbbp+plogp+qed |
mumoinstruct:train:f77a501b4a000e1e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccccc1C(=O)N1CCC(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> Cc1ccccc1C(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "Cc1ccccc1C(=O)N1CCC(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1", "properties": {"plogp": {"source": 1.02, "target": 2.67, "change": 1.65}, "qed": {"source": 0.73, "target": 0.89, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.94, "change": 0.25}, "m... | bbbp+plogp+qed | Cc1ccccc1C(=O)N1CCC(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1 | Cc1ccccc1C(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": 1.02,
"target": 2.67,
"change": 1.65
},
"qed": {
"source": 0.73,
"target": 0.89,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.94,
"change": 0.25
},
"mutagenicity": {
... | 1 | val | seen | Cc1ccccc1C(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:fa63f2734791d19a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ccc(N2CC(C(=O)NNC(=O)Cc3ccncc3)CC2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCc1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)cc1 </SMILES> | {"source_smiles": "CCc1ccc(N2CC(C(=O)NNC(=O)Cc3ccncc3)CC2=O)cc1", "properties": {"plogp": {"source": -0.05, "target": 1.11, "change": 1.16}, "qed": {"source": 0.78, "target": 0.94, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.95, "change": 0.22}, "mutageni... | bbbp+plogp+qed | CCc1ccc(N2CC(C(=O)NNC(=O)Cc3ccncc3)CC2=O)cc1 | CCc1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)cc1 | {
"plogp": {
"source": -0.05,
"target": 1.11,
"change": 1.16
},
"qed": {
"source": 0.78,
"target": 0.94,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.95,
"change": 0.22
},
"mutagenicity": {
... | 2 | val | seen | CCc1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:373a5b8957b213dc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C)S3(=O)=O)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC(=O)NCC1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C)S3(=O)=O)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.71, "target": -0.17, "change": 1.54}, "qed": {"source": 0.8, "target": 0.93, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.89, "change": 0.32}, "mu... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(C)S3(=O)=O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.71,
"target": -0.17,
"change": 1.54
},
"qed": {
"source": 0.8,
"target": 0.93,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.89,
"change": 0.32
},
"mutagenicity": {
... | 1 | val | seen | CC(=O)NCC1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:b004911afa2d5bf7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4ccc(=N)c(O)cc4CCC3C1CCC2O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> COc1cc2c(cc1OC)C1CCC3(C)C(O)CCC3C1CC2 </SMILES> | {"source_smiles": "CC12CCC3c4ccc(=N)c(O)cc4CCC3C1CCC2O", "properties": {"plogp": {"source": -4.06, "target": 0.65, "change": 4.71}, "qed": {"source": 0.69, "target": 0.9, "change": 0.21}, "drd2": {"source": 0.26, "target": 0.06, "change": -0.2}, "bbbp": {"source": 0.46, "target": 0.91, "change": 0.45}, "mutagenicity": ... | bbbp+plogp+qed | CC12CCC3c4ccc(=N)c(O)cc4CCC3C1CCC2O | COc1cc2c(cc1OC)C1CCC3(C)C(O)CCC3C1CC2 | {
"plogp": {
"source": -4.06,
"target": 0.65,
"change": 4.71
},
"qed": {
"source": 0.69,
"target": 0.9,
"change": 0.21
},
"drd2": {
"source": 0.26,
"target": 0.06,
"change": -0.2
},
"bbbp": {
"source": 0.46,
"target": 0.91,
"change": 0.45
},
"mutagenicit... | 5 | val | seen | COc1cc2c(cc1OC)C1CCC3(C)C(O)CCC3C1CC2 | bbbp+plogp+qed |
mumoinstruct:train:dfc6436f52fd8745 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCc1cc(O)c(O)c(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a... | <SMILES> NCCc1cc(Br)c(O)c(Br)c1 </SMILES> | {"source_smiles": "NCCc1cc(O)c(O)c(O)c1", "properties": {"plogp": {"source": -0.43, "target": 1.06, "change": 1.49}, "qed": {"source": 0.48, "target": 0.88, "change": 0.4}, "drd2": {"source": 0.43, "target": 0.08, "change": -0.35}, "bbbp": {"source": 0.22, "target": 0.65, "change": 0.43}, "mutagenicity": {"source": 0.6... | bbbp+plogp+qed | NCCc1cc(O)c(O)c(O)c1 | NCCc1cc(Br)c(O)c(Br)c1 | {
"plogp": {
"source": -0.43,
"target": 1.06,
"change": 1.49
},
"qed": {
"source": 0.48,
"target": 0.88,
"change": 0.4
},
"drd2": {
"source": 0.43,
"target": 0.08,
"change": -0.35
},
"bbbp": {
"source": 0.22,
"target": 0.65,
"change": 0.43
},
"mutagenici... | 2 | val | seen | NCCc1cc(Br)c(O)c(Br)c1 | bbbp+plogp+qed |
mumoinstruct:train:a04912480126cf76 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCC[NH+]1CCCCCC1)c1cnc(C2CCCO2)s1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> O=C(NCCC1CCC1)c1cnc(C2CCCO2)s1 </SMILES> | {"source_smiles": "O=C(NCCC[NH+]1CCCCCC1)c1cnc(C2CCCO2)s1", "properties": {"plogp": {"source": -5.36, "target": 0.51, "change": 5.87}, "qed": {"source": 0.77, "target": 0.9, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.28, "target": 0.97, "change": 0.69}, "mutagenicity"... | bbbp+plogp+qed | O=C(NCCC[NH+]1CCCCCC1)c1cnc(C2CCCO2)s1 | O=C(NCCC1CCC1)c1cnc(C2CCCO2)s1 | {
"plogp": {
"source": -5.36,
"target": 0.51,
"change": 5.87
},
"qed": {
"source": 0.77,
"target": 0.9,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.28,
"target": 0.97,
"change": 0.69
},
"mutagenicity":... | 2 | val | seen | O=C(NCCC1CCC1)c1cnc(C2CCCO2)s1 | bbbp+plogp+qed |
mumoinstruct:train:5168742b3c743920 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CC[NH+](C)C)NC(=O)C(=O)Nc1ccc(C(N)=O)cc1F </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cc1ccc(CC(C)NC(=O)C(=O)Nc2ccc(C(N)=O)cc2F)s1 </SMILES> | {"source_smiles": "CC(CC[NH+](C)C)NC(=O)C(=O)Nc1ccc(C(N)=O)cc1F", "properties": {"plogp": {"source": -2.86, "target": 0.2, "change": 3.06}, "qed": {"source": 0.5, "target": 0.71, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.34, "target": 0.85, "change": 0.51}, "mutagenici... | bbbp+plogp+qed | CC(CC[NH+](C)C)NC(=O)C(=O)Nc1ccc(C(N)=O)cc1F | Cc1ccc(CC(C)NC(=O)C(=O)Nc2ccc(C(N)=O)cc2F)s1 | {
"plogp": {
"source": -2.86,
"target": 0.2,
"change": 3.06
},
"qed": {
"source": 0.5,
"target": 0.71,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.34,
"target": 0.85,
"change": 0.51
},
"mutagenicity": {
... | 5 | val | seen | Cc1ccc(CC(C)NC(=O)C(=O)Nc2ccc(C(N)=O)cc2F)s1 | bbbp+plogp+qed |
mumoinstruct:train:4953425e8da7c944 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(N2CC(C(=O)N3CCC(C(=O)N4CCC(C(=O)[O-])CC4)CC3)CC2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> Cc1ccc(N2CC(C(=O)N3CCN(c4ccccc4)CC3)CC2=O)cc1 </SMILES> | {"source_smiles": "Cc1ccc(N2CC(C(=O)N3CCC(C(=O)N4CCC(C(=O)[O-])CC4)CC3)CC2=O)cc1", "properties": {"plogp": {"source": -1.07, "target": 1.17, "change": 2.24}, "qed": {"source": 0.68, "target": 0.84, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.7, "target": 0.97, "change... | bbbp+plogp+qed | Cc1ccc(N2CC(C(=O)N3CCC(C(=O)N4CCC(C(=O)[O-])CC4)CC3)CC2=O)cc1 | Cc1ccc(N2CC(C(=O)N3CCN(c4ccccc4)CC3)CC2=O)cc1 | {
"plogp": {
"source": -1.07,
"target": 1.17,
"change": 2.24
},
"qed": {
"source": 0.68,
"target": 0.84,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.7,
"target": 0.97,
"change": 0.27
},
"mutagenicity"... | 1 | val | seen | Cc1ccc(N2CC(C(=O)N3CCN(c4ccccc4)CC3)CC2=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:e8fa284e06d838d6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCS(=O)(=O)Nc1ccc2[nH]c(O)nc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CCS(=O)(=O)Nc1ccc2[nH]c(C3CCC3)nc2c1 </SMILES> | {"source_smiles": "CCS(=O)(=O)Nc1ccc2[nH]c(O)nc2c1", "properties": {"plogp": {"source": -0.26, "target": 1.15, "change": 1.41}, "qed": {"source": 0.75, "target": 0.9, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.36, "target": 0.88, "change": 0.52}, "mutagenicity": {"sourc... | bbbp+plogp+qed | CCS(=O)(=O)Nc1ccc2[nH]c(O)nc2c1 | CCS(=O)(=O)Nc1ccc2[nH]c(C3CCC3)nc2c1 | {
"plogp": {
"source": -0.26,
"target": 1.15,
"change": 1.41
},
"qed": {
"source": 0.75,
"target": 0.9,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.36,
"target": 0.88,
"change": 0.52
},
"mutagenicity": {
... | 5 | val | seen | CCS(=O)(=O)Nc1ccc2[nH]c(C3CCC3)nc2c1 | bbbp+plogp+qed |
mumoinstruct:train:bad5acc4d3170538 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(OCC(=O)N2CCCN(C(=O)COc3ccc(C)cc3C)CC2)c(C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> Cc1ccc(OCC(=O)N2CCOCC2)c(C)c1 </SMILES> | {"source_smiles": "Cc1ccc(OCC(=O)N2CCCN(C(=O)COc3ccc(C)cc3C)CC2)c(C)c1", "properties": {"plogp": {"source": -1.48, "target": 1.06, "change": 2.54}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.74, "target": 0.99, "change": 0.25}, "m... | bbbp+plogp+qed | Cc1ccc(OCC(=O)N2CCCN(C(=O)COc3ccc(C)cc3C)CC2)c(C)c1 | Cc1ccc(OCC(=O)N2CCOCC2)c(C)c1 | {
"plogp": {
"source": -1.48,
"target": 1.06,
"change": 2.54
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.74,
"target": 0.99,
"change": 0.25
},
"mutagenicity": {
... | 2 | val | seen | Cc1ccc(OCC(=O)N2CCOCC2)c(C)c1 | bbbp+plogp+qed |
mumoinstruct:train:6329a91ad52d7e10 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C[NH+]1CCCCC1)NC(=O)Nc1cccc(OCC2CCCO2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCC(C)NC(=O)Nc1cccc(OCC2CCCO2)c1 </SMILES> | {"source_smiles": "CC(C[NH+]1CCCCC1)NC(=O)Nc1cccc(OCC2CCCO2)c1", "properties": {"plogp": {"source": -1.39, "target": 1.1, "change": 2.49}, "qed": {"source": 0.69, "target": 0.85, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.52, "target": 0.96, "change": 0.44}, "mutagen... | bbbp+plogp+qed | CC(C[NH+]1CCCCC1)NC(=O)Nc1cccc(OCC2CCCO2)c1 | CCC(C)NC(=O)Nc1cccc(OCC2CCCO2)c1 | {
"plogp": {
"source": -1.39,
"target": 1.1,
"change": 2.49
},
"qed": {
"source": 0.69,
"target": 0.85,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.52,
"target": 0.96,
"change": 0.44
},
"mutagenicity"... | 5 | val | seen | CCC(C)NC(=O)Nc1cccc(OCC2CCCO2)c1 | bbbp+plogp+qed |
mumoinstruct:train:29a1dbee4a57579c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2c(c(-c4ccccc4)cn2Cc2ccccc2)CC3(O)C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5", "properties": {"plogp": {"source": -28.97, "target": -25.06, "change": 3.91}, "qed": {"source": 0.27, "target": 0.43, "change": 0.16}, "drd2": {"source": 0.04, "target": 0.34, "change": 0.3}, "bbbp": {"source": 0.55, "... | bbbp+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5 | CN1CCC23c4c5ccc(O)c4OC2c2c(c(-c4ccccc4)cn2Cc2ccccc2)CC3(O)C1C5 | {
"plogp": {
"source": -28.97,
"target": -25.06,
"change": 3.91
},
"qed": {
"source": 0.27,
"target": 0.43,
"change": 0.16
},
"drd2": {
"source": 0.04,
"target": 0.34,
"change": 0.3
},
"bbbp": {
"source": 0.55,
"target": 0.87,
"change": 0.32
},
"mutageni... | 5 | val | seen | CN1CCC23c4c5ccc(O)c4OC2c2c(c(-c4ccccc4)cn2Cc2ccccc2)CC3(O)C1C5 | bbbp+plogp+qed |
mumoinstruct:train:b47426278b3c89a5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC[NH+](Cc2ccc(NC(=O)CC3Oc4ccccc4NC3=O)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CC(C)c1ccc(NC(=O)CC2Oc3ccccc3NC2=O)cc1 </SMILES> | {"source_smiles": "CC1CC[NH+](Cc2ccc(NC(=O)CC3Oc4ccccc4NC3=O)cc2)CC1", "properties": {"plogp": {"source": -0.81, "target": 1.54, "change": 2.35}, "qed": {"source": 0.73, "target": 0.9, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.93, "change": 0.26}, "muta... | bbbp+plogp+qed | CC1CC[NH+](Cc2ccc(NC(=O)CC3Oc4ccccc4NC3=O)cc2)CC1 | CC(C)c1ccc(NC(=O)CC2Oc3ccccc3NC2=O)cc1 | {
"plogp": {
"source": -0.81,
"target": 1.54,
"change": 2.35
},
"qed": {
"source": 0.73,
"target": 0.9,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.93,
"change": 0.26
},
"mutagenicity": {
... | 4 | val | seen | CC(C)c1ccc(NC(=O)CC2Oc3ccccc3NC2=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:7305c0ef8f567ea2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1noc(CC)c1CNC(=O)c1ccc(-n2ccnn2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CCc1noc(CC)c1CNC(=O)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "CCc1noc(CC)c1CNC(=O)c1ccc(-n2ccnn2)cc1", "properties": {"plogp": {"source": 0.53, "target": 1.76, "change": 1.23}, "qed": {"source": 0.75, "target": 0.92, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.69, "target": 0.95, "change": 0.26}, "mutagenicity"... | bbbp+plogp+qed | CCc1noc(CC)c1CNC(=O)c1ccc(-n2ccnn2)cc1 | CCc1noc(CC)c1CNC(=O)c1ccc(Cl)cc1 | {
"plogp": {
"source": 0.53,
"target": 1.76,
"change": 1.23
},
"qed": {
"source": 0.75,
"target": 0.92,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.69,
"target": 0.95,
"change": 0.26
},
"mutagenicity":... | 5 | val | seen | CCc1noc(CC)c1CNC(=O)c1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:9bc3020269d6c942 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]CCc1ccc(CNC(=O)c2n[nH]c(C3CC3)n2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> O=C(NCc1ccc(F)c(Cl)c1)c1n[nH]c(C2CC2)n1 </SMILES> | {"source_smiles": "[NH3+]CCc1ccc(CNC(=O)c2n[nH]c(C3CC3)n2)cc1", "properties": {"plogp": {"source": -1.1, "target": 0.9, "change": 2.0}, "qed": {"source": 0.72, "target": 0.91, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.97, "change": 0.47}, "mutagenicity":... | bbbp+plogp+qed | [NH3+]CCc1ccc(CNC(=O)c2n[nH]c(C3CC3)n2)cc1 | O=C(NCc1ccc(F)c(Cl)c1)c1n[nH]c(C2CC2)n1 | {
"plogp": {
"source": -1.1,
"target": 0.9,
"change": 2
},
"qed": {
"source": 0.72,
"target": 0.91,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.97,
"change": 0.47
},
"mutagenicity": {
"sou... | 4 | val | seen | O=C(NCc1ccc(F)c(Cl)c1)c1n[nH]c(C2CC2)n1 | bbbp+plogp+qed |
mumoinstruct:train:ca0980e32b4dde54 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(c(OC)c1OC)C(=O)C(O)C(c1ccc(O)c(O)c1)O2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> COc1cc2c(c(OC)c1OC)C(=O)CC(c1ccc(O)c(O)c1)O2 </SMILES> | {"source_smiles": "COc1cc2c(c(OC)c1OC)C(=O)C(O)C(c1ccc(O)c(O)c1)O2", "properties": {"plogp": {"source": -0.59, "target": 0.57, "change": 1.16}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.03, "target": 0.04, "change": 0.01}, "bbbp": {"source": 0.12, "target": 0.39, "change": 0.27}, "mu... | bbbp+plogp+qed | COc1cc2c(c(OC)c1OC)C(=O)C(O)C(c1ccc(O)c(O)c1)O2 | COc1cc2c(c(OC)c1OC)C(=O)CC(c1ccc(O)c(O)c1)O2 | {
"plogp": {
"source": -0.59,
"target": 0.57,
"change": 1.16
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0.03,
"target": 0.04,
"change": 0.01
},
"bbbp": {
"source": 0.12,
"target": 0.39,
"change": 0.27
},
"mutagenici... | 4 | val | seen | COc1cc2c(c(OC)c1OC)C(=O)CC(c1ccc(O)c(O)c1)O2 | bbbp+plogp+qed |
mumoinstruct:train:3f7a5ca2a859bbb2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1ccc(Cn2cncn2)cc1)NC1CC[NH+](C2CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC1CCCC(NC(=O)NCc2ccc(Cn3cncn3)cc2)C1C </SMILES> | {"source_smiles": "O=C(NCc1ccc(Cn2cncn2)cc1)NC1CC[NH+](C2CC2)CC1", "properties": {"plogp": {"source": -1.67, "target": 0.41, "change": 2.08}, "qed": {"source": 0.7, "target": 0.88, "change": 0.18}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.38, "target": 0.89, "change": 0.51}, "mutag... | bbbp+plogp+qed | O=C(NCc1ccc(Cn2cncn2)cc1)NC1CC[NH+](C2CC2)CC1 | CC1CCCC(NC(=O)NCc2ccc(Cn3cncn3)cc2)C1C | {
"plogp": {
"source": -1.67,
"target": 0.41,
"change": 2.08
},
"qed": {
"source": 0.7,
"target": 0.88,
"change": 0.18
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.38,
"target": 0.89,
"change": 0.51
},
"mutagenicity"... | 5 | val | seen | CC1CCCC(NC(=O)NCc2ccc(Cn3cncn3)cc2)C1C | bbbp+plogp+qed |
mumoinstruct:train:6e5c1953a62a24a4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C)nc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> Cc1cc(C)nc(SCC(=O)Nc2cc(Cl)ccc2Cl)n1 </SMILES> | {"source_smiles": "Cc1cc(C)nc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)n1", "properties": {"plogp": {"source": -1.24, "target": 2.63, "change": 3.87}, "qed": {"source": 0.51, "target": 0.67, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.76, "target": 0.98, "change": 0.22}, "... | bbbp+plogp+qed | Cc1cc(C)nc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)n1 | Cc1cc(C)nc(SCC(=O)Nc2cc(Cl)ccc2Cl)n1 | {
"plogp": {
"source": -1.24,
"target": 2.63,
"change": 3.87
},
"qed": {
"source": 0.51,
"target": 0.67,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.76,
"target": 0.98,
"change": 0.22
},
"mutagenicity": {
... | 4 | val | seen | Cc1cc(C)nc(SCC(=O)Nc2cc(Cl)ccc2Cl)n1 | bbbp+plogp+qed |
mumoinstruct:train:f1efc9ad7c46fa94 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> CCCc1cccc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O </SMILES> | {"source_smiles": "CCCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O", "properties": {"plogp": {"source": 0.08, "target": 1.32, "change": 1.24}, "qed": {"source": 0.36, "target": 0.52, "change": 0.16}, "drd2": {"source": 0.27, "target": 0.54, "change": 0.27}, "bbbp": {"source": 0.55, "target": 0.85, "change": ... | bbbp+plogp+qed | CCCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O | CCCc1cccc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O | {
"plogp": {
"source": 0.08,
"target": 1.32,
"change": 1.24
},
"qed": {
"source": 0.36,
"target": 0.52,
"change": 0.16
},
"drd2": {
"source": 0.27,
"target": 0.54,
"change": 0.27
},
"bbbp": {
"source": 0.55,
"target": 0.85,
"change": 0.3
},
"mutagenicity... | 2 | val | seen | CCCc1cccc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O | bbbp+plogp+qed |
mumoinstruct:train:216b0bc5e26ef79d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(C(=O)CCC2=c3ccccc3=[NH+]C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC3=c4ccccc4=[NH+]C3)CC2)cc1C </SMILES> | {"source_smiles": "O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(C(=O)CCC2=c3ccccc3=[NH+]C2)CC1", "properties": {"plogp": {"source": -5.16, "target": -1.93, "change": 3.23}, "qed": {"source": 0.5, "target": 0.7, "change": 0.2}, "drd2": {"source": 0.03, "target": 0.0, "change": -0.03}, "bbbp": {"source": 0.58, "target": 0.79, "change... | bbbp+plogp+qed | O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(C(=O)CCC2=c3ccccc3=[NH+]C2)CC1 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC3=c4ccccc4=[NH+]C3)CC2)cc1C | {
"plogp": {
"source": -5.16,
"target": -1.93,
"change": 3.23
},
"qed": {
"source": 0.5,
"target": 0.7,
"change": 0.2
},
"drd2": {
"source": 0.03,
"target": 0,
"change": -0.03
},
"bbbp": {
"source": 0.58,
"target": 0.79,
"change": 0.21
},
"mutagenicity":... | 5 | val | seen | Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC3=c4ccccc4=[NH+]C3)CC2)cc1C | bbbp+plogp+qed |
mumoinstruct:train:47b538a2491fa79c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1nc(C)c(CNC(=O)NC2CCC([NH+](C)C)C2)c1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCn1nc(C)c(CNC(=O)NC2CCCC2)c1C </SMILES> | {"source_smiles": "CCn1nc(C)c(CNC(=O)NC2CCC([NH+](C)C)C2)c1C", "properties": {"plogp": {"source": -2.52, "target": 1.09, "change": 3.61}, "qed": {"source": 0.74, "target": 0.88, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.66, "target": 0.99, "change": 0.33}, "mutageni... | bbbp+plogp+qed | CCn1nc(C)c(CNC(=O)NC2CCC([NH+](C)C)C2)c1C | CCn1nc(C)c(CNC(=O)NC2CCCC2)c1C | {
"plogp": {
"source": -2.52,
"target": 1.09,
"change": 3.61
},
"qed": {
"source": 0.74,
"target": 0.88,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.66,
"target": 0.99,
"change": 0.33
},
"mutagenicity... | 0 | val | seen | CCn1nc(C)c(CNC(=O)NC2CCCC2)c1C | bbbp+plogp+qed |
mumoinstruct:train:e9b32c50e8d405f3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(CCNC(=O)C2=C(C)C(=O)OC23CCCCC3)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CC1=C(C(=O)NCCN2CCCC(C)C2)C2(CCCCC2)OC1=O </SMILES> | {"source_smiles": "CC[NH+]1CCN(CCNC(=O)C2=C(C)C(=O)OC23CCCCC3)CC1", "properties": {"plogp": {"source": -2.95, "target": -0.4, "change": 2.55}, "qed": {"source": 0.68, "target": 0.8, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.4, "target": 0.98, "change": 0.58}, "mutag... | bbbp+plogp+qed | CC[NH+]1CCN(CCNC(=O)C2=C(C)C(=O)OC23CCCCC3)CC1 | CC1=C(C(=O)NCCN2CCCC(C)C2)C2(CCCCC2)OC1=O | {
"plogp": {
"source": -2.95,
"target": -0.4,
"change": 2.55
},
"qed": {
"source": 0.68,
"target": 0.8,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.4,
"target": 0.98,
"change": 0.58
},
"mutagenicity":... | 5 | val | seen | CC1=C(C(=O)NCCN2CCCC(C)C2)C2(CCCCC2)OC1=O | bbbp+plogp+qed |
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