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:804fd7da9761defa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])C1C=CC([NH+]2CC3(CC3)C2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CCCC1(CCC)C[NH+](C2C=CC(C(=O)[O-])C2)C1 </SMILES> | {"source_smiles": "O=C([O-])C1C=CC([NH+]2CC3(CC3)C2)C1", "properties": {"plogp": {"source": -6.54, "target": -4.15, "change": 2.39}, "qed": {"source": 0.53, "target": 0.68, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.18, "target": 0.44, "change": 0.26}, "mutagenicity"... | bbbp+plogp+qed | O=C([O-])C1C=CC([NH+]2CC3(CC3)C2)C1 | CCCC1(CCC)C[NH+](C2C=CC(C(=O)[O-])C2)C1 | {
"plogp": {
"source": -6.54,
"target": -4.15,
"change": 2.39
},
"qed": {
"source": 0.53,
"target": 0.68,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.18,
"target": 0.44,
"change": 0.26
},
"mutagenicit... | 5 | train | seen | CCCC1(CCC)C[NH+](C2C=CC(C(=O)[O-])C2)C1 | bbbp+plogp+qed |
mumoinstruct:train:d634a9fe85611e91 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.33, "target": 0.95, "change": 1.28}, "qed": {"source": 0.18, "target": 0.53, "change": 0.35}, "drd2": {"source": 0.02, "target": 0.31, "change": 0.29}, "bbbp": {"source": 0.15, "target": 0.82, "c... | bbbp+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.33,
"target": 0.95,
"change": 1.28
},
"qed": {
"source": 0.18,
"target": 0.53,
"change": 0.35
},
"drd2": {
"source": 0.02,
"target": 0.31,
"change": 0.29
},
"bbbp": {
"source": 0.15,
"target": 0.82,
"change": 0.67
},
"mutagenici... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:21b0be2c1d43e18a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> COc1cccc(C(=O)Nc2ccccc2N2CCOCC2)c1 </SMILES> | {"source_smiles": "COc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)c1", "properties": {"plogp": {"source": 0.76, "target": 2.0, "change": 1.24}, "qed": {"source": 0.7, "target": 0.94, "change": 0.24}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.44, "target": 0.96, "change": 0.52}, "mu... | bbbp+plogp+qed | COc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)c1 | COc1cccc(C(=O)Nc2ccccc2N2CCOCC2)c1 | {
"plogp": {
"source": 0.76,
"target": 2,
"change": 1.24
},
"qed": {
"source": 0.7,
"target": 0.94,
"change": 0.24
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.44,
"target": 0.96,
"change": 0.52
},
"mutagenicity": {
"so... | 2 | train | seen | COc1cccc(C(=O)Nc2ccccc2N2CCOCC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:d2132112369cb908 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)[NH+](CC(N)=O)CC(=O)N1CCC(C(N)=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CC(C)[NH+](CC(N)=O)CC(=O)N1CCC(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "CC(C)[NH+](CC(N)=O)CC(=O)N1CCC(C(N)=O)CC1", "properties": {"plogp": {"source": -4.27, "target": -1.9, "change": 2.37}, "qed": {"source": 0.5, "target": 0.75, "change": 0.25}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.88, "change": 0.31}, "mutagenicity... | bbbp+plogp+qed | CC(C)[NH+](CC(N)=O)CC(=O)N1CCC(C(N)=O)CC1 | CC(C)[NH+](CC(N)=O)CC(=O)N1CCC(Cc2ccccc2)CC1 | {
"plogp": {
"source": -4.27,
"target": -1.9,
"change": 2.37
},
"qed": {
"source": 0.5,
"target": 0.75,
"change": 0.25
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.88,
"change": 0.31
},
"mutagenicity": {
... | 0 | train | seen | CC(C)[NH+](CC(N)=O)CC(=O)N1CCC(Cc2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:c0a6fb825e6f4b0b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1csc(C(C)NC(=O)NC(CC(C)C)C[NH+](C)C)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> Cc1csc(C(C)NC(=O)NC(CC(C)C)C(C)(C)C)n1 </SMILES> | {"source_smiles": "Cc1csc(C(C)NC(=O)NC(CC(C)C)C[NH+](C)C)n1", "properties": {"plogp": {"source": -1.92, "target": 1.1, "change": 3.02}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.33, "target": 0.95, "change": 0.62}, "mutagenicity"... | bbbp+plogp+qed | Cc1csc(C(C)NC(=O)NC(CC(C)C)C[NH+](C)C)n1 | Cc1csc(C(C)NC(=O)NC(CC(C)C)C(C)(C)C)n1 | {
"plogp": {
"source": -1.92,
"target": 1.1,
"change": 3.02
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.33,
"target": 0.95,
"change": 0.62
},
"mutagenicity": {
... | 1 | train | seen | Cc1csc(C(C)NC(=O)NC(CC(C)C)C(C)(C)C)n1 | bbbp+plogp+qed |
mumoinstruct:train:487219d1a851f3c6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]CC1CCC(C(=O)NC2CCC(=O)NC2)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> O=C1CCC(NC(=O)C2CCC(Cc3cccc(Br)c3)O2)CN1 </SMILES> | {"source_smiles": "[NH3+]CC1CCC(C(=O)NC2CCC(=O)NC2)O1", "properties": {"plogp": {"source": -4.31, "target": -0.78, "change": 3.53}, "qed": {"source": 0.54, "target": 0.84, "change": 0.3}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.63, "target": 0.96, "change": 0.33}, "mutagenicity": {"s... | bbbp+plogp+qed | [NH3+]CC1CCC(C(=O)NC2CCC(=O)NC2)O1 | O=C1CCC(NC(=O)C2CCC(Cc3cccc(Br)c3)O2)CN1 | {
"plogp": {
"source": -4.31,
"target": -0.78,
"change": 3.53
},
"qed": {
"source": 0.54,
"target": 0.84,
"change": 0.3
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.63,
"target": 0.96,
"change": 0.33
},
"mutagenicity": {
... | 2 | train | seen | O=C1CCC(NC(=O)C2CCC(Cc3cccc(Br)c3)O2)CN1 | bbbp+plogp+qed |
mumoinstruct:train:347b1f6e4665afc4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccccc1SC(F)F)C(=O)NC1CC[NH+]2CCCCC12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> O=C(Nc1ccccc1SC(F)F)C(=O)NC1CCCCC1 </SMILES> | {"source_smiles": "O=C(Nc1ccccc1SC(F)F)C(=O)NC1CC[NH+]2CCCCC12", "properties": {"plogp": {"source": -2.42, "target": 1.84, "change": 4.26}, "qed": {"source": 0.55, "target": 0.66, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.77, "target": 0.99, "change": 0.22}, "mutagenic... | bbbp+plogp+qed | O=C(Nc1ccccc1SC(F)F)C(=O)NC1CC[NH+]2CCCCC12 | O=C(Nc1ccccc1SC(F)F)C(=O)NC1CCCCC1 | {
"plogp": {
"source": -2.42,
"target": 1.84,
"change": 4.26
},
"qed": {
"source": 0.55,
"target": 0.66,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.77,
"target": 0.99,
"change": 0.22
},
"mutagenicity": {
... | 2 | train | seen | O=C(Nc1ccccc1SC(F)F)C(=O)NC1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:0960aec51cade889 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc(CN2CCCN(Cc3ccc(O)c4ncccc34)CCNCCCNCC2)c2cccnc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> Oc1ccc(CN2CCN(c3ccccc3)CC2)c2cccnc12 </SMILES> | {"source_smiles": "Oc1ccc(CN2CCCN(Cc3ccc(O)c4ncccc34)CCNCCCNCC2)c2cccnc12", "properties": {"plogp": {"source": -27.29, "target": 2.04, "change": 29.33}, "qed": {"source": 0.33, "target": 0.8, "change": 0.47}, "drd2": {"source": 0.1, "target": 0.7, "change": 0.6}, "bbbp": {"source": 0.41, "target": 0.97, "change": 0.56}... | bbbp+plogp+qed | Oc1ccc(CN2CCCN(Cc3ccc(O)c4ncccc34)CCNCCCNCC2)c2cccnc12 | Oc1ccc(CN2CCN(c3ccccc3)CC2)c2cccnc12 | {
"plogp": {
"source": -27.29,
"target": 2.04,
"change": 29.33
},
"qed": {
"source": 0.33,
"target": 0.8,
"change": 0.47
},
"drd2": {
"source": 0.1,
"target": 0.7,
"change": 0.6
},
"bbbp": {
"source": 0.41,
"target": 0.97,
"change": 0.56
},
"mutagenicity... | 1 | train | seen | Oc1ccc(CN2CCN(c3ccccc3)CC2)c2cccnc12 | bbbp+plogp+qed |
mumoinstruct:train:b4f87d580e6bdd7e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C[NH+]1CCCCC1)NC(=O)NCC(=O)Nc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CC(C)NC(=O)NCC(=O)Nc1ccccc1 </SMILES> | {"source_smiles": "CC(C[NH+]1CCCCC1)NC(=O)NCC(=O)Nc1ccccc1", "properties": {"plogp": {"source": -1.95, "target": 1.14, "change": 3.09}, "qed": {"source": 0.61, "target": 0.74, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.96, "change": 0.39}, "mutagenicity"... | bbbp+plogp+qed | CC(C[NH+]1CCCCC1)NC(=O)NCC(=O)Nc1ccccc1 | CC(C)NC(=O)NCC(=O)Nc1ccccc1 | {
"plogp": {
"source": -1.95,
"target": 1.14,
"change": 3.09
},
"qed": {
"source": 0.61,
"target": 0.74,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.96,
"change": 0.39
},
"mutagenicity": {
... | 4 | train | seen | CC(C)NC(=O)NCC(=O)Nc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:554902971f9ec74e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1S(=O)(=O)N(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1ccc(Br)cc1 </SMILES> | {"source_smiles": "Cc1ccc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1S(=O)(=O)N(C)C", "properties": {"plogp": {"source": 0.34, "target": 1.56, "change": 1.22}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.76, "target": 0.98, "change": 0.22}, ... | bbbp+plogp+qed | Cc1ccc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1S(=O)(=O)N(C)C | O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1ccc(Br)cc1 | {
"plogp": {
"source": 0.34,
"target": 1.56,
"change": 1.22
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.76,
"target": 0.98,
"change": 0.22
},
"mutagenicity": {
... | 2 | train | seen | O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1ccc(Br)cc1 | bbbp+plogp+qed |
mumoinstruct:train:0bedb26d9f3a6e15 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1ncnc1NC(=O)NCCC[NH+]1CCCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> Cn1ncnc1NC(=O)NCCCCC1CCCC1 </SMILES> | {"source_smiles": "Cn1ncnc1NC(=O)NCCC[NH+]1CCCCC1", "properties": {"plogp": {"source": -3.18, "target": 0.73, "change": 3.91}, "qed": {"source": 0.62, "target": 0.78, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.66, "target": 0.99, "change": 0.33}, "mutagenicity": {"so... | bbbp+plogp+qed | Cn1ncnc1NC(=O)NCCC[NH+]1CCCCC1 | Cn1ncnc1NC(=O)NCCCCC1CCCC1 | {
"plogp": {
"source": -3.18,
"target": 0.73,
"change": 3.91
},
"qed": {
"source": 0.62,
"target": 0.78,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.66,
"target": 0.99,
"change": 0.33
},
"mutagenicity... | 5 | train | seen | Cn1ncnc1NC(=O)NCCCCC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:bcd7e3c7228cb9a8 | 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)c4OC2c2[nH]c4ccc(Br)cc4c2CC3(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": -26.06, "change": 2.91}, "qed": {"source": 0.27, "target": 0.49, "change": 0.22}, "drd2": {"source": 0.04, "target": 0.99, "change": 0.95}, "bbbp": {"source": 0.55, ... | bbbp+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5 | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccc(Br)cc4c2CC3(O)C1C5 | {
"plogp": {
"source": -28.97,
"target": -26.06,
"change": 2.91
},
"qed": {
"source": 0.27,
"target": 0.49,
"change": 0.22
},
"drd2": {
"source": 0.04,
"target": 0.99,
"change": 0.95
},
"bbbp": {
"source": 0.55,
"target": 0.94,
"change": 0.39
},
"mutagen... | 1 | train | seen | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccc(Br)cc4c2CC3(O)C1C5 | bbbp+plogp+qed |
mumoinstruct:train:92c38a1ecdd59cbf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(CNc2nc[nH]n2)ccc1OCC(=O)NC(C)(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> COc1cc(CNC(C)(C)C)ccc1OCC(=O)NC(C)(C)C </SMILES> | {"source_smiles": "COc1cc(CNc2nc[nH]n2)ccc1OCC(=O)NC(C)(C)C", "properties": {"plogp": {"source": 0.12, "target": 1.66, "change": 1.54}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.9, "change": 0.24}, "mutagenicity":... | bbbp+plogp+qed | COc1cc(CNc2nc[nH]n2)ccc1OCC(=O)NC(C)(C)C | COc1cc(CNC(C)(C)C)ccc1OCC(=O)NC(C)(C)C | {
"plogp": {
"source": 0.12,
"target": 1.66,
"change": 1.54
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.9,
"change": 0.24
},
"mutagenicity": {
... | 1 | train | seen | COc1cc(CNC(C)(C)C)ccc1OCC(=O)NC(C)(C)C | bbbp+plogp+qed |
mumoinstruct:train:a8c95580858edef6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C)C(C(=O)[O-])C1C(=O)N1CCN(CCO)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CC1(C)C(C(=O)[O-])C1C(=O)N1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "CC1(C)C(C(=O)[O-])C1C(=O)N1CCN(CCO)CC1", "properties": {"plogp": {"source": -3.38, "target": -1.38, "change": 2.0}, "qed": {"source": 0.65, "target": 0.8, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.91, "change": 0.34}, "mutagenicity": ... | bbbp+plogp+qed | CC1(C)C(C(=O)[O-])C1C(=O)N1CCN(CCO)CC1 | CC1(C)C(C(=O)[O-])C1C(=O)N1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": -3.38,
"target": -1.38,
"change": 2
},
"qed": {
"source": 0.65,
"target": 0.8,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.91,
"change": 0.34
},
"mutagenicity": {
"... | 0 | train | seen | CC1(C)C(C(=O)[O-])C1C(=O)N1CCN(Cc2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:842db9f228138f64 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)Cc1ccc(C(=O)NCC2CCCO2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> Cc1ccc(C)n1-c1ccc(C(=O)NCC2CCCO2)cc1 </SMILES> | {"source_smiles": "C[NH+](C)Cc1ccc(C(=O)NCC2CCCO2)cc1", "properties": {"plogp": {"source": -1.68, "target": 1.23, "change": 2.91}, "qed": {"source": 0.8, "target": 0.94, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.56, "target": 0.96, "change": 0.4}, "mutagenicity": {"... | bbbp+plogp+qed | C[NH+](C)Cc1ccc(C(=O)NCC2CCCO2)cc1 | Cc1ccc(C)n1-c1ccc(C(=O)NCC2CCCO2)cc1 | {
"plogp": {
"source": -1.68,
"target": 1.23,
"change": 2.91
},
"qed": {
"source": 0.8,
"target": 0.94,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.56,
"target": 0.96,
"change": 0.4
},
"mutagenicity":... | 5 | train | seen | Cc1ccc(C)n1-c1ccc(C(=O)NCC2CCCO2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:0a3795b62a850a68 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(CC(C)C(C)c2cc(O)c(O)c(OC)c2)ccc1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> COc1cc(CC(C)C(C)Cc2ccccc2)ccc1O </SMILES> | {"source_smiles": "COc1cc(CC(C)C(C)c2cc(O)c(O)c(OC)c2)ccc1O", "properties": {"plogp": {"source": 1.05, "target": 2.1, "change": 1.05}, "qed": {"source": 0.7, "target": 0.85, "change": 0.15}, "drd2": {"source": 0.04, "target": 0.01, "change": -0.03}, "bbbp": {"source": 0.41, "target": 0.71, "change": 0.3}, "mutagenicity... | bbbp+plogp+qed | COc1cc(CC(C)C(C)c2cc(O)c(O)c(OC)c2)ccc1O | COc1cc(CC(C)C(C)Cc2ccccc2)ccc1O | {
"plogp": {
"source": 1.05,
"target": 2.1,
"change": 1.05
},
"qed": {
"source": 0.7,
"target": 0.85,
"change": 0.15
},
"drd2": {
"source": 0.04,
"target": 0.01,
"change": -0.03
},
"bbbp": {
"source": 0.41,
"target": 0.71,
"change": 0.3
},
"mutagenicity"... | 4 | train | seen | COc1cc(CC(C)C(C)Cc2ccccc2)ccc1O | bbbp+plogp+qed |
mumoinstruct:train:fdc668661a649e0b | 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+](CCO)(CCO)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCCN(C)C)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[N+](CCO)(CCO)CC3)cc21", "properties": {"plogp": {"source": -1.32, "target": 0.56, "change": 1.88}, "qed": {"source": 0.58, "target": 0.76, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.5, "change": 0.49}, "bbbp": {"source": 0.03, "target": 0.6, "change": 0.57}... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[N+](CCO)(CCO)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCCN(C)C)CC3)cc21 | {
"plogp": {
"source": -1.32,
"target": 0.56,
"change": 1.88
},
"qed": {
"source": 0.58,
"target": 0.76,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0.5,
"change": 0.49
},
"bbbp": {
"source": 0.03,
"target": 0.6,
"change": 0.57
},
"mutagenicity... | 5 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCCN(C)C)CC3)cc21 | bbbp+plogp+qed |
mumoinstruct:train:d5c8b2c3d4b590e3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(NCCNS(=O)(=O)c1ccccc1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> O=S(=O)(NCc1ccccc1)c1ccccc1 </SMILES> | {"source_smiles": "O=S(=O)(NCCNS(=O)(=O)c1ccccc1)c1ccccc1", "properties": {"plogp": {"source": 0.76, "target": 1.97, "change": 1.21}, "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": 0.85, "change": 0.24}, "mutagenicity": {... | bbbp+plogp+qed | O=S(=O)(NCCNS(=O)(=O)c1ccccc1)c1ccccc1 | O=S(=O)(NCc1ccccc1)c1ccccc1 | {
"plogp": {
"source": 0.76,
"target": 1.97,
"change": 1.21
},
"qed": {
"source": 0.73,
"target": 0.9,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.85,
"change": 0.24
},
"mutagenicity": {
... | 4 | train | seen | O=S(=O)(NCc1ccccc1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:1c3e5cef683df5ac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)CNc1cc(-c2cn[nH]c2)ncn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> CC(O)CNc1cc(-c2ccccc2)ncn1 </SMILES> | {"source_smiles": "CC(O)CNc1cc(-c2cn[nH]c2)ncn1", "properties": {"plogp": {"source": -1.22, "target": 0.52, "change": 1.74}, "qed": {"source": 0.7, "target": 0.84, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.34, "target": 0.9, "change": 0.56}, "mutagenicity": {"source... | bbbp+plogp+qed | CC(O)CNc1cc(-c2cn[nH]c2)ncn1 | CC(O)CNc1cc(-c2ccccc2)ncn1 | {
"plogp": {
"source": -1.22,
"target": 0.52,
"change": 1.74
},
"qed": {
"source": 0.7,
"target": 0.84,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.34,
"target": 0.9,
"change": 0.56
},
"mutagenicity":... | 1 | train | seen | CC(O)CNc1cc(-c2ccccc2)ncn1 | bbbp+plogp+qed |
mumoinstruct:train:0d957de1ccf7faa1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1ncnc1CNC(=O)NC(Cc1ccccc1)C[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> Cn1ncnc1CNC(=O)NC(Cc1ccccc1)C(C)(C)C </SMILES> | {"source_smiles": "Cn1ncnc1CNC(=O)NC(Cc1ccccc1)C[NH+](C)C", "properties": {"plogp": {"source": -2.58, "target": 0.35, "change": 2.93}, "qed": {"source": 0.64, "target": 0.89, "change": 0.25}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.97, "change": 0.59}, "mutagenicity":... | bbbp+plogp+qed | Cn1ncnc1CNC(=O)NC(Cc1ccccc1)C[NH+](C)C | Cn1ncnc1CNC(=O)NC(Cc1ccccc1)C(C)(C)C | {
"plogp": {
"source": -2.58,
"target": 0.35,
"change": 2.93
},
"qed": {
"source": 0.64,
"target": 0.89,
"change": 0.25
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.97,
"change": 0.59
},
"mutagenicity": {
... | 2 | train | seen | Cn1ncnc1CNC(=O)NC(Cc1ccccc1)C(C)(C)C | bbbp+plogp+qed |
mumoinstruct:train:70c479b7b6ac8294 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)CC2SC(=O)NC2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> COc1ccc(NC(=O)CC2SC(=O)NC2=O)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)CC2SC(=O)NC2=O)cc1", "properties": {"plogp": {"source": -1.05, "target": 0.13, "change": 1.18}, "qed": {"source": 0.71, "target": 0.87, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.95, "change": 0.26}, "mutagenicity... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)CC2SC(=O)NC2=O)cc1 | COc1ccc(NC(=O)CC2SC(=O)NC2=O)cc1 | {
"plogp": {
"source": -1.05,
"target": 0.13,
"change": 1.18
},
"qed": {
"source": 0.71,
"target": 0.87,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.95,
"change": 0.26
},
"mutagenicity": {
... | 5 | train | seen | COc1ccc(NC(=O)CC2SC(=O)NC2=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:79b8290066b16aca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(NC(=O)C(=O)NCC[NH3+])n(C)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> Cc1cc(NC(=O)C(=O)NCCc2ccc(N(C)C)cc2)n(C)n1 </SMILES> | {"source_smiles": "Cc1cc(NC(=O)C(=O)NCC[NH3+])n(C)n1", "properties": {"plogp": {"source": -2.98, "target": 0.22, "change": 3.2}, "qed": {"source": 0.52, "target": 0.81, "change": 0.29}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.9, "change": 0.25}, "mutagenicity": {"sour... | bbbp+plogp+qed | Cc1cc(NC(=O)C(=O)NCC[NH3+])n(C)n1 | Cc1cc(NC(=O)C(=O)NCCc2ccc(N(C)C)cc2)n(C)n1 | {
"plogp": {
"source": -2.98,
"target": 0.22,
"change": 3.2
},
"qed": {
"source": 0.52,
"target": 0.81,
"change": 0.29
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.9,
"change": 0.25
},
"mutagenicity": {
... | 0 | train | seen | Cc1cc(NC(=O)C(=O)NCCc2ccc(N(C)C)cc2)n(C)n1 | bbbp+plogp+qed |
mumoinstruct:train:2c45fd8dc4dc3595 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(N(C)C)cc2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1", "properties": {"plogp": {"source": 0.68, "target": 1.71, "change": 1.03}, "qed": {"source": 0.74, "target": 0.9, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.65, "change": 0.26}, "mutagen... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(N(C)C)cc2)cc1 | {
"plogp": {
"source": 0.68,
"target": 1.71,
"change": 1.03
},
"qed": {
"source": 0.74,
"target": 0.9,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.65,
"change": 0.26
},
"mutagenicity": {
... | 2 | train | seen | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(N(C)C)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:775ce533b883a364 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1cc(=O)oc2nc(C#N)[nH]c(=O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> CCc1cc(=O)oc2nc(C(F)F)[nH]c(=O)c12 </SMILES> | {"source_smiles": "CCc1cc(=O)oc2nc(C#N)[nH]c(=O)c12", "properties": {"plogp": {"source": -1.34, "target": -0.28, "change": 1.06}, "qed": {"source": 0.74, "target": 0.86, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.94, "change": 0.4}, "mutagenicity": {"sou... | bbbp+plogp+qed | CCc1cc(=O)oc2nc(C#N)[nH]c(=O)c12 | CCc1cc(=O)oc2nc(C(F)F)[nH]c(=O)c12 | {
"plogp": {
"source": -1.34,
"target": -0.28,
"change": 1.06
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.94,
"change": 0.4
},
"mutagenicity": {
... | 0 | train | seen | CCc1cc(=O)oc2nc(C(F)F)[nH]c(=O)c12 | bbbp+plogp+qed |
mumoinstruct:train:704db2e3e6f03b58 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)COc1ccc(CNC(=O)NC2CCC([NH+](C)C)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CC(C)COc1ccc(CNC(=O)NC2CCCC2)cc1 </SMILES> | {"source_smiles": "CC(C)COc1ccc(CNC(=O)NC2CCC([NH+](C)C)C2)cc1", "properties": {"plogp": {"source": -1.17, "target": 2.34, "change": 3.51}, "qed": {"source": 0.71, "target": 0.84, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.95, "change": 0.45}, "mutagenici... | bbbp+plogp+qed | CC(C)COc1ccc(CNC(=O)NC2CCC([NH+](C)C)C2)cc1 | CC(C)COc1ccc(CNC(=O)NC2CCCC2)cc1 | {
"plogp": {
"source": -1.17,
"target": 2.34,
"change": 3.51
},
"qed": {
"source": 0.71,
"target": 0.84,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.95,
"change": 0.45
},
"mutagenicity": {
... | 1 | train | seen | CC(C)COc1ccc(CNC(=O)NC2CCCC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:30b343a366bc9057 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cnc2cc(-c3ccc(C(=N)NO)cc3)nc(NC3CCOC3)c2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(NC3CCOC3)c2c1=O </SMILES> | {"source_smiles": "Cn1cnc2cc(-c3ccc(C(=N)NO)cc3)nc(NC3CCOC3)c2c1=O", "properties": {"plogp": {"source": -0.94, "target": 0.65, "change": 1.59}, "qed": {"source": 0.31, "target": 0.59, "change": 0.28}, "drd2": {"source": 0.0, "target": 0.27, "change": 0.27}, "bbbp": {"source": 0.53, "target": 0.8, "change": 0.27}, "muta... | bbbp+plogp+qed | Cn1cnc2cc(-c3ccc(C(=N)NO)cc3)nc(NC3CCOC3)c2c1=O | Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(NC3CCOC3)c2c1=O | {
"plogp": {
"source": -0.94,
"target": 0.65,
"change": 1.59
},
"qed": {
"source": 0.31,
"target": 0.59,
"change": 0.28
},
"drd2": {
"source": 0,
"target": 0.27,
"change": 0.27
},
"bbbp": {
"source": 0.53,
"target": 0.8,
"change": 0.27
},
"mutagenicity":... | 4 | train | seen | Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(NC3CCOC3)c2c1=O | bbbp+plogp+qed |
mumoinstruct:train:207c0f862f1cc156 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(N2CCN(CCN3CCOCC3)CC2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCOC1CCN(c2ncnc(CC)c2C#Cc2ccc(N)nc2)CC1 </SMILES> | {"source_smiles": "CCc1ncnc(N2CCN(CCN3CCOCC3)CC2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.61, "target": 0.41, "change": 1.02}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.23, "target": 0.02, "change": -0.21}, "bbbp": {"source": 0.6, "target": 0.92, "change": 0.32}, "mut... | bbbp+plogp+qed | CCc1ncnc(N2CCN(CCN3CCOCC3)CC2)c1C#Cc1ccc(N)nc1 | CCOC1CCN(c2ncnc(CC)c2C#Cc2ccc(N)nc2)CC1 | {
"plogp": {
"source": -0.61,
"target": 0.41,
"change": 1.02
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0.23,
"target": 0.02,
"change": -0.21
},
"bbbp": {
"source": 0.6,
"target": 0.92,
"change": 0.32
},
"mutagenici... | 0 | train | seen | CCOC1CCN(c2ncnc(CC)c2C#Cc2ccc(N)nc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:4a9f8a02b2c74de4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])CN1C(=O)c2ccccc2C1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> O=C1c2ccccc2C(O)N1Cc1ccccc1 </SMILES> | {"source_smiles": "O=C([O-])CN1C(=O)c2ccccc2C1O", "properties": {"plogp": {"source": -2.6, "target": 1.01, "change": 3.61}, "qed": {"source": 0.66, "target": 0.87, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.94, "change": 0.21}, "mutagenicity": {"source":... | bbbp+plogp+qed | O=C([O-])CN1C(=O)c2ccccc2C1O | O=C1c2ccccc2C(O)N1Cc1ccccc1 | {
"plogp": {
"source": -2.6,
"target": 1.01,
"change": 3.61
},
"qed": {
"source": 0.66,
"target": 0.87,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.94,
"change": 0.21
},
"mutagenicity": {
... | 2 | train | seen | O=C1c2ccccc2C(O)N1Cc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:35b2a4a23c06e202 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)COCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 </SMILES> | {"source_smiles": "O=C(O)COCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.37, "target": -19.66, "change": 1.71}, "qed": {"source": 0.47, "target": 0.6, "change": 0.13}, "drd2": {"source": 0.09, "target": 0.48, "change": 0.39}, "bbbp": {"source": 0.65, "target": 0.9, "change":... | bbbp+plogp+qed | O=C(O)COCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | {
"plogp": {
"source": -21.37,
"target": -19.66,
"change": 1.71
},
"qed": {
"source": 0.47,
"target": 0.6,
"change": 0.13
},
"drd2": {
"source": 0.09,
"target": 0.48,
"change": 0.39
},
"bbbp": {
"source": 0.65,
"target": 0.9,
"change": 0.25
},
"mutagenic... | 5 | train | seen | CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | bbbp+plogp+qed |
mumoinstruct:train:6a4bfc57df6e8012 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cc1ccc(-c2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1 </SMILES> | {"source_smiles": "CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1", "properties": {"plogp": {"source": -0.16, "target": 1.55, "change": 1.71}, "qed": {"source": 0.74, "target": 0.92, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.85, "change": 0.25}, "mutagenic... | bbbp+plogp+qed | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1 | Cc1ccc(-c2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1 | {
"plogp": {
"source": -0.16,
"target": 1.55,
"change": 1.71
},
"qed": {
"source": 0.74,
"target": 0.92,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.85,
"change": 0.25
},
"mutagenicity": {
... | 2 | train | seen | Cc1ccc(-c2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:5f0745311f5f36ab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.32, "target": 0.9, "change": 1.22}, "qed": {"source": 0.47, "target": 0.59, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.46, "change": 0.44}, "bbbp": {"source": 0.49, "target": 0.83, "chang... | bbbp+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.32,
"target": 0.9,
"change": 1.22
},
"qed": {
"source": 0.47,
"target": 0.59,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0.46,
"change": 0.44
},
"bbbp": {
"source": 0.49,
"target": 0.83,
"change": 0.34
},
"mutagenicit... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:dc22e3ba3d3662f1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1Br </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.75, "change": 1.85}, "qed": {"source": 0.34, "target": 0.57, "change": 0.23}, "drd2": {"source": 0.06, "target": 0.84, "change": 0.78}, "bbbp": {"source": 0.52, "target": 0.83, "cha... | bbbp+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1Br | {
"plogp": {
"source": -21.6,
"target": -19.75,
"change": 1.85
},
"qed": {
"source": 0.34,
"target": 0.57,
"change": 0.23
},
"drd2": {
"source": 0.06,
"target": 0.84,
"change": 0.78
},
"bbbp": {
"source": 0.52,
"target": 0.83,
"change": 0.31
},
"mutageni... | 4 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1Br | bbbp+plogp+qed |
mumoinstruct:train:e9792a53bbe87bd2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C(C)(O)CNC(=O)NCC(C)C[NH+]2CCCCC2)o1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> Cc1ccc(C(C)(O)CNC(=O)NCC(C)Cc2cccs2)o1 </SMILES> | {"source_smiles": "Cc1ccc(C(C)(O)CNC(=O)NCC(C)C[NH+]2CCCCC2)o1", "properties": {"plogp": {"source": -2.94, "target": -0.02, "change": 2.92}, "qed": {"source": 0.59, "target": 0.73, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.32, "target": 0.82, "change": 0.5}, "mutage... | bbbp+plogp+qed | Cc1ccc(C(C)(O)CNC(=O)NCC(C)C[NH+]2CCCCC2)o1 | Cc1ccc(C(C)(O)CNC(=O)NCC(C)Cc2cccs2)o1 | {
"plogp": {
"source": -2.94,
"target": -0.02,
"change": 2.92
},
"qed": {
"source": 0.59,
"target": 0.73,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.32,
"target": 0.82,
"change": 0.5
},
"mutagenicity... | 2 | train | seen | Cc1ccc(C(C)(O)CNC(=O)NCC(C)Cc2cccs2)o1 | bbbp+plogp+qed |
mumoinstruct:train:196d507c4f18a8d9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)C(=O)Nc1cccnc1C(=O)Nc1nccs1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> C=C(C)CC(=O)Nc1cccnc1C(=O)Nc1nccs1 </SMILES> | {"source_smiles": "O=C(O)C(=O)Nc1cccnc1C(=O)Nc1nccs1", "properties": {"plogp": {"source": -0.07, "target": 1.02, "change": 1.09}, "qed": {"source": 0.72, "target": 0.83, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.87, "change": 0.4}, "mutagenicity": {"sou... | bbbp+plogp+qed | O=C(O)C(=O)Nc1cccnc1C(=O)Nc1nccs1 | C=C(C)CC(=O)Nc1cccnc1C(=O)Nc1nccs1 | {
"plogp": {
"source": -0.07,
"target": 1.02,
"change": 1.09
},
"qed": {
"source": 0.72,
"target": 0.83,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.87,
"change": 0.4
},
"mutagenicity": {
... | 5 | train | seen | C=C(C)CC(=O)Nc1cccnc1C(=O)Nc1nccs1 | bbbp+plogp+qed |
mumoinstruct:train:acf8c55cf743fb82 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CCC(C)(O)C4)n3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3cccc(C4CC4)n3)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CCC(C)(O)C4)n3)C2)cc1", "properties": {"plogp": {"source": -0.61, "target": 1.09, "change": 1.7}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.44, "target": 0.93, "change": 0.49... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CCC(C)(O)C4)n3)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3cccc(C4CC4)n3)C2)cc1 | {
"plogp": {
"source": -0.61,
"target": 1.09,
"change": 1.7
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.44,
"target": 0.93,
"change": 0.49
},
"mutagenicity"... | 4 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3cccc(C4CC4)n3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:370c7c924e24ed86 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1NC(c2ccc(O)cc2)Nc2ccccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> CC(C)c1ccc(C2NC(=O)c3ccccc3N2)cc1 </SMILES> | {"source_smiles": "O=C1NC(c2ccc(O)cc2)Nc2ccccc21", "properties": {"plogp": {"source": 0.6, "target": 1.62, "change": 1.02}, "qed": {"source": 0.72, "target": 0.87, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.96, "change": 0.32}, "mutagenicity": {"source":... | bbbp+plogp+qed | O=C1NC(c2ccc(O)cc2)Nc2ccccc21 | CC(C)c1ccc(C2NC(=O)c3ccccc3N2)cc1 | {
"plogp": {
"source": 0.6,
"target": 1.62,
"change": 1.02
},
"qed": {
"source": 0.72,
"target": 0.87,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.96,
"change": 0.32
},
"mutagenicity": {
... | 5 | train | seen | CC(C)c1ccc(C2NC(=O)c3ccccc3N2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:34cb60501035f66a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1[NH2+]CCC1C(=O)Nc1ccccc1CC(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CC1[NH2+]CCC1C(=O)Nc1ccccc1Cn1cccn1 </SMILES> | {"source_smiles": "CC1[NH2+]CCC1C(=O)Nc1ccccc1CC(=O)[O-]", "properties": {"plogp": {"source": -3.8, "target": -1.88, "change": 1.92}, "qed": {"source": 0.72, "target": 0.87, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.41, "target": 0.72, "change": 0.31}, "mutagenicity": ... | bbbp+plogp+qed | CC1[NH2+]CCC1C(=O)Nc1ccccc1CC(=O)[O-] | CC1[NH2+]CCC1C(=O)Nc1ccccc1Cn1cccn1 | {
"plogp": {
"source": -3.8,
"target": -1.88,
"change": 1.92
},
"qed": {
"source": 0.72,
"target": 0.87,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.41,
"target": 0.72,
"change": 0.31
},
"mutagenicity": {
... | 1 | train | seen | CC1[NH2+]CCC1C(=O)Nc1ccccc1Cn1cccn1 | bbbp+plogp+qed |
mumoinstruct:train:a92fe744ac026d93 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(Cl)c(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> COc1cc(Cl)ccc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(Cl)c(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1", "properties": {"plogp": {"source": 0.19, "target": 1.31, "change": 1.12}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.54, "change": 0.53}, "bbbp": {"source": 0.72, "target": 0.94, "change": 0.22}, "... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(Cl)c(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1 | COc1cc(Cl)ccc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | {
"plogp": {
"source": 0.19,
"target": 1.31,
"change": 1.12
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.54,
"change": 0.53
},
"bbbp": {
"source": 0.72,
"target": 0.94,
"change": 0.22
},
"mutagenicit... | 5 | train | seen | COc1cc(Cl)ccc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | bbbp+plogp+qed |
mumoinstruct:train:10ac4bc582ab5594 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1nn(CCO)c(NS(C)(=O)=O)c1Cc1cc(Cl)cc(Cl)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCc1nn(CCO)c(C)c1Cc1cc(Cl)cc(Cl)c1 </SMILES> | {"source_smiles": "CCc1nn(CCO)c(NS(C)(=O)=O)c1Cc1cc(Cl)cc(Cl)c1", "properties": {"plogp": {"source": 0.65, "target": 1.72, "change": 1.07}, "qed": {"source": 0.76, "target": 0.91, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.54, "target": 0.87, "change": 0.33}, "mutagen... | bbbp+plogp+qed | CCc1nn(CCO)c(NS(C)(=O)=O)c1Cc1cc(Cl)cc(Cl)c1 | CCc1nn(CCO)c(C)c1Cc1cc(Cl)cc(Cl)c1 | {
"plogp": {
"source": 0.65,
"target": 1.72,
"change": 1.07
},
"qed": {
"source": 0.76,
"target": 0.91,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.54,
"target": 0.87,
"change": 0.33
},
"mutagenicity":... | 2 | train | seen | CCc1nn(CCO)c(C)c1Cc1cc(Cl)cc(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:e0dcab0cc8530bff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CCCn1ncnn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC(CCCN(C)C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "CC(CCCn1ncnn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1", "properties": {"plogp": {"source": 0.66, "target": 1.73, "change": 1.07}, "qed": {"source": 0.51, "target": 0.62, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.25, "change": 0.25}, "bbbp": {"source": 0.5, "target": 0.81, "change": 0.31}, "... | bbbp+plogp+qed | CC(CCCn1ncnn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | CC(CCCN(C)C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | {
"plogp": {
"source": 0.66,
"target": 1.73,
"change": 1.07
},
"qed": {
"source": 0.51,
"target": 0.62,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.25,
"change": 0.25
},
"bbbp": {
"source": 0.5,
"target": 0.81,
"change": 0.31
},
"mutagenicity": ... | 1 | train | seen | CC(CCCN(C)C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:fb1eeac945b2fa80 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])C1CCC(CNC(=O)N2CC[NH2+]CC2)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CC1CCN(C(=O)NCC2CCC(C(=O)[O-])O2)C1 </SMILES> | {"source_smiles": "O=C([O-])C1CCC(CNC(=O)N2CC[NH2+]CC2)O1", "properties": {"plogp": {"source": -5.91, "target": -2.92, "change": 2.99}, "qed": {"source": 0.56, "target": 0.73, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.95, "change": 0.57}, "mutagenicity"... | bbbp+plogp+qed | O=C([O-])C1CCC(CNC(=O)N2CC[NH2+]CC2)O1 | CC1CCN(C(=O)NCC2CCC(C(=O)[O-])O2)C1 | {
"plogp": {
"source": -5.91,
"target": -2.92,
"change": 2.99
},
"qed": {
"source": 0.56,
"target": 0.73,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.95,
"change": 0.57
},
"mutagenicity": {
... | 2 | train | seen | CC1CCN(C(=O)NCC2CCC(C(=O)[O-])O2)C1 | bbbp+plogp+qed |
mumoinstruct:train:62972f45e80815bc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)CCC1CCCN(C(=O)C(=O)Nc2ccccc2C[NH+]2CCCC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> NC(=O)CCC1CCCN(C(=O)C(=O)Nc2ccccc2Cc2ccccc2)C1 </SMILES> | {"source_smiles": "NC(=O)CCC1CCCN(C(=O)C(=O)Nc2ccccc2C[NH+]2CCCC2)C1", "properties": {"plogp": {"source": -2.27, "target": 0.86, "change": 3.13}, "qed": {"source": 0.61, "target": 0.74, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.97, "change": 0.39}, "mut... | bbbp+plogp+qed | NC(=O)CCC1CCCN(C(=O)C(=O)Nc2ccccc2C[NH+]2CCCC2)C1 | NC(=O)CCC1CCCN(C(=O)C(=O)Nc2ccccc2Cc2ccccc2)C1 | {
"plogp": {
"source": -2.27,
"target": 0.86,
"change": 3.13
},
"qed": {
"source": 0.61,
"target": 0.74,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.97,
"change": 0.39
},
"mutagenicity": {
... | 2 | train | seen | NC(=O)CCC1CCCN(C(=O)C(=O)Nc2ccccc2Cc2ccccc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:5430ef9b9b0e99fe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cc1cccc(C)c1NC(=O)CCN1CCN(c2ccccn2)CC1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1", "properties": {"plogp": {"source": 0.34, "target": 1.77, "change": 1.43}, "qed": {"source": 0.76, "target": 0.91, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.08, "change": 0.07}, "bbbp": {"source": 0.73, "target": 0.97, "change": 0.24}, "muta... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1 | Cc1cccc(C)c1NC(=O)CCN1CCN(c2ccccn2)CC1 | {
"plogp": {
"source": 0.34,
"target": 1.77,
"change": 1.43
},
"qed": {
"source": 0.76,
"target": 0.91,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.08,
"change": 0.07
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagenicit... | 0 | train | seen | Cc1cccc(C)c1NC(=O)CCN1CCN(c2ccccn2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:de69c6378d5d5d34 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN1CCN(CCO)CC1)c1ccccc1CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CCOC(=O)Nc1ccc2c(c1)N(C(=O)N(C)C)c1ccccc1CC2 </SMILES> | {"source_smiles": "CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN1CCN(CCO)CC1)c1ccccc1CC2", "properties": {"plogp": {"source": -2.46, "target": -1.29, "change": 1.17}, "qed": {"source": 0.7, "target": 0.88, "change": 0.18}, "drd2": {"source": 0.11, "target": 0.01, "change": -0.1}, "bbbp": {"source": 0.77, "target": 0.98, "change": 0.21... | bbbp+plogp+qed | CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN1CCN(CCO)CC1)c1ccccc1CC2 | CCOC(=O)Nc1ccc2c(c1)N(C(=O)N(C)C)c1ccccc1CC2 | {
"plogp": {
"source": -2.46,
"target": -1.29,
"change": 1.17
},
"qed": {
"source": 0.7,
"target": 0.88,
"change": 0.18
},
"drd2": {
"source": 0.11,
"target": 0.01,
"change": -0.1
},
"bbbp": {
"source": 0.77,
"target": 0.98,
"change": 0.21
},
"mutagenici... | 5 | train | seen | CCOC(=O)Nc1ccc2c(c1)N(C(=O)N(C)C)c1ccccc1CC2 | bbbp+plogp+qed |
mumoinstruct:train:40133fb4b7ec54d0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])C1CC=CCC1C(=O)N1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and i... | <SMILES> CCOC(=O)N1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1 </SMILES> | {"source_smiles": "O=C([O-])C1CC=CCC1C(=O)N1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1", "properties": {"plogp": {"source": -0.82, "target": 1.73, "change": 2.55}, "qed": {"source": 0.38, "target": 0.58, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.95, "cha... | bbbp+plogp+qed | O=C([O-])C1CC=CCC1C(=O)N1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1 | CCOC(=O)N1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1 | {
"plogp": {
"source": -0.82,
"target": 1.73,
"change": 2.55
},
"qed": {
"source": 0.38,
"target": 0.58,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.95,
"change": 0.31
},
"mutagenicity": {
... | 4 | train | seen | CCOC(=O)N1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1 | bbbp+plogp+qed |
mumoinstruct:train:a0af7786f2376876 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(NC(=O)C2CSC3(C)CCC(=O)N23)cc1S(=O)(=O)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> Cc1ccc(NC(=O)C2C(C)(C)C2(C)C)cc1S(=O)(=O)N1CCOCC1 </SMILES> | {"source_smiles": "Cc1ccc(NC(=O)C2CSC3(C)CCC(=O)N23)cc1S(=O)(=O)N1CCOCC1", "properties": {"plogp": {"source": -0.85, "target": 1.14, "change": 1.99}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.74, "target": 0.97, "change": 0.23}, ... | bbbp+plogp+qed | Cc1ccc(NC(=O)C2CSC3(C)CCC(=O)N23)cc1S(=O)(=O)N1CCOCC1 | Cc1ccc(NC(=O)C2C(C)(C)C2(C)C)cc1S(=O)(=O)N1CCOCC1 | {
"plogp": {
"source": -0.85,
"target": 1.14,
"change": 1.99
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.74,
"target": 0.97,
"change": 0.23
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(NC(=O)C2C(C)(C)C2(C)C)cc1S(=O)(=O)N1CCOCC1 | bbbp+plogp+qed |
mumoinstruct:train:95cdae7d4dfc031e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(N(CC(=O)NC2CC[NH+](C)CC2)S(=O)(=O)c2ccccc2)c1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> Cc1ccc(N(CC(=O)NC2CC2)S(=O)(=O)c2ccccc2)c(C)c1 </SMILES> | {"source_smiles": "Cc1cccc(N(CC(=O)NC2CC[NH+](C)CC2)S(=O)(=O)c2ccccc2)c1C", "properties": {"plogp": {"source": -0.69, "target": 1.66, "change": 2.35}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.34, "target": 0.93, "change": 0.59},... | bbbp+plogp+qed | Cc1cccc(N(CC(=O)NC2CC[NH+](C)CC2)S(=O)(=O)c2ccccc2)c1C | Cc1ccc(N(CC(=O)NC2CC2)S(=O)(=O)c2ccccc2)c(C)c1 | {
"plogp": {
"source": -0.69,
"target": 1.66,
"change": 2.35
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.34,
"target": 0.93,
"change": 0.59
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccc(N(CC(=O)NC2CC2)S(=O)(=O)c2ccccc2)c(C)c1 | bbbp+plogp+qed |
mumoinstruct:train:4142bb845451b173 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CC1CC[NH+](C)C1)c1ncncc1N </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> C[NH+]1CCC(CN(Cc2ccccc2Cl)c2ncncc2N)C1 </SMILES> | {"source_smiles": "CN(CC1CC[NH+](C)C1)c1ncncc1N", "properties": {"plogp": {"source": -4.46, "target": -2.19, "change": 2.27}, "qed": {"source": 0.69, "target": 0.87, "change": 0.18}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.52, "target": 0.75, "change": 0.23}, "mutagenicity": {"sou... | bbbp+plogp+qed | CN(CC1CC[NH+](C)C1)c1ncncc1N | C[NH+]1CCC(CN(Cc2ccccc2Cl)c2ncncc2N)C1 | {
"plogp": {
"source": -4.46,
"target": -2.19,
"change": 2.27
},
"qed": {
"source": 0.69,
"target": 0.87,
"change": 0.18
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.52,
"target": 0.75,
"change": 0.23
},
"mutagenicit... | 0 | train | seen | C[NH+]1CCC(CN(Cc2ccccc2Cl)c2ncncc2N)C1 | bbbp+plogp+qed |
mumoinstruct:train:7ce86f230039488e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)N2CCOCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1 </SMILES> | {"source_smiles": "O=C(NCc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)N2CCOCC2)cc1", "properties": {"plogp": {"source": 0.62, "target": 1.98, "change": 1.36}, "qed": {"source": 0.81, "target": 0.93, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.95, "change": 0.26}, "muta... | bbbp+plogp+qed | O=C(NCc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1 | {
"plogp": {
"source": 0.62,
"target": 1.98,
"change": 1.36
},
"qed": {
"source": 0.81,
"target": 0.93,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.95,
"change": 0.26
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1 | bbbp+plogp+qed |
mumoinstruct:train:858ff670647dd337 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) a... | <SMILES> Cc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 </SMILES> | {"source_smiles": "COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -22.01, "target": -19.33, "change": 2.68}, "qed": {"source": 0.25, "target": 0.65, "change": 0.4}, "drd2": {"source": 0.02, "target": 0.47, "change": 0.45}, "bbbp": {"source": 0.5, "target": 0... | bbbp+plogp+qed | COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | Cc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | {
"plogp": {
"source": -22.01,
"target": -19.33,
"change": 2.68
},
"qed": {
"source": 0.25,
"target": 0.65,
"change": 0.4
},
"drd2": {
"source": 0.02,
"target": 0.47,
"change": 0.45
},
"bbbp": {
"source": 0.5,
"target": 0.77,
"change": 0.27
},
"mutagenic... | 2 | train | seen | Cc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | bbbp+plogp+qed |
mumoinstruct:train:7145219cfe4d204f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CC#N </SMILES> | {"source_smiles": "NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N", "properties": {"plogp": {"source": -1.56, "target": -0.26, "change": 1.3}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.03, "target": 0.1, "change": 0.07}, "bbbp": {"source": 0.3, "target": 0.54, "change": 0.24}, "mutage... | bbbp+plogp+qed | NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CC#N | {
"plogp": {
"source": -1.56,
"target": -0.26,
"change": 1.3
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0.03,
"target": 0.1,
"change": 0.07
},
"bbbp": {
"source": 0.3,
"target": 0.54,
"change": 0.24
},
"mutagenicity... | 5 | train | seen | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CC#N | bbbp+plogp+qed |
mumoinstruct:train:437b252069a4df22 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(N2CCN(CC(=O)NN3CC[NH+](C)CC3)C2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CCC(C)NC(=O)CN1CCN(c2ccc(OC)cc2)C1=O </SMILES> | {"source_smiles": "COc1ccc(N2CCN(CC(=O)NN3CC[NH+](C)CC3)C2=O)cc1", "properties": {"plogp": {"source": -2.73, "target": 0.43, "change": 3.16}, "qed": {"source": 0.7, "target": 0.87, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.25, "target": 0.95, "change": 0.7}, "mutagenic... | bbbp+plogp+qed | COc1ccc(N2CCN(CC(=O)NN3CC[NH+](C)CC3)C2=O)cc1 | CCC(C)NC(=O)CN1CCN(c2ccc(OC)cc2)C1=O | {
"plogp": {
"source": -2.73,
"target": 0.43,
"change": 3.16
},
"qed": {
"source": 0.7,
"target": 0.87,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.25,
"target": 0.95,
"change": 0.7
},
"mutagenicity": {
... | 1 | train | seen | CCC(C)NC(=O)CN1CCN(c2ccc(OC)cc2)C1=O | bbbp+plogp+qed |
mumoinstruct:train:53c5ac628f5f4a48 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)C1CC(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)=NO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(=O)NCC1CN(c2ccc(-c3nc(C)no3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CNC(=O)C1CC(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)=NO1", "properties": {"plogp": {"source": -1.64, "target": -0.27, "change": 1.37}, "qed": {"source": 0.78, "target": 0.91, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.63, "target": 0.92, "change": 0.29}, "muta... | bbbp+plogp+qed | CNC(=O)C1CC(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)=NO1 | CC(=O)NCC1CN(c2ccc(-c3nc(C)no3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.64,
"target": -0.27,
"change": 1.37
},
"qed": {
"source": 0.78,
"target": 0.91,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.63,
"target": 0.92,
"change": 0.29
},
"mutagenicity": {
... | 1 | train | seen | CC(=O)NCC1CN(c2ccc(-c3nc(C)no3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:4ba6786e7d93c693 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1c2ccccc2-c2ccc(C(=O)[O-])cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> CC(C)NC(=O)c1ccc2c(c1)C(C)c1ccccc1-2 </SMILES> | {"source_smiles": "CC1c2ccccc2-c2ccc(C(=O)[O-])cc21", "properties": {"plogp": {"source": 0.1, "target": 2.0, "change": 1.9}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.97, "change": 0.28}, "mutagenicity": {"source"... | bbbp+plogp+qed | CC1c2ccccc2-c2ccc(C(=O)[O-])cc21 | CC(C)NC(=O)c1ccc2c(c1)C(C)c1ccccc1-2 | {
"plogp": {
"source": 0.1,
"target": 2,
"change": 1.9
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.97,
"change": 0.28
},
"mutagenicity": {
"sou... | 1 | train | seen | CC(C)NC(=O)c1ccc2c(c1)C(C)c1ccccc1-2 | bbbp+plogp+qed |
mumoinstruct:train:0e095776336b1e66 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)Cc1ccc(CNC(=O)C2Oc3ccccc3OC2C)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cc1cccc(CNC(=O)C2Oc3ccccc3OC2C)c1 </SMILES> | {"source_smiles": "CC[NH+](CC)Cc1ccc(CNC(=O)C2Oc3ccccc3OC2C)cc1", "properties": {"plogp": {"source": -1.08, "target": 0.78, "change": 1.86}, "qed": {"source": 0.78, "target": 0.95, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.49, "target": 0.94, "change": 0.45}, "mutag... | bbbp+plogp+qed | CC[NH+](CC)Cc1ccc(CNC(=O)C2Oc3ccccc3OC2C)cc1 | Cc1cccc(CNC(=O)C2Oc3ccccc3OC2C)c1 | {
"plogp": {
"source": -1.08,
"target": 0.78,
"change": 1.86
},
"qed": {
"source": 0.78,
"target": 0.95,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.49,
"target": 0.94,
"change": 0.45
},
"mutagenicity... | 5 | train | seen | Cc1cccc(CNC(=O)C2Oc3ccccc3OC2C)c1 | bbbp+plogp+qed |
mumoinstruct:train:b3a6f059d88703cf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CC(C)(C)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1 </SMILES> | {"source_smiles": "N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)CC1", "properties": {"plogp": {"source": -0.3, "target": 1.14, "change": 1.44}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.94, "change": 0.35}, "mu... | bbbp+plogp+qed | N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)CC1 | CC(C)(C)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1 | {
"plogp": {
"source": -0.3,
"target": 1.14,
"change": 1.44
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.94,
"change": 0.35
},
"mutagenicity":... | 1 | train | seen | CC(C)(C)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:8ca2002bd9173af0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(NC(=O)C2CCCN(C(=O)NC3CCC([NH+](C)C)C3)C2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> Cc1cccc(NC(=O)C2CCCN(C(=O)NC(C)c3ccccc3)C2)n1 </SMILES> | {"source_smiles": "Cc1cccc(NC(=O)C2CCCN(C(=O)NC3CCC([NH+](C)C)C3)C2)n1", "properties": {"plogp": {"source": -2.15, "target": 1.24, "change": 3.39}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.96, "change": 0.27}, "m... | bbbp+plogp+qed | Cc1cccc(NC(=O)C2CCCN(C(=O)NC3CCC([NH+](C)C)C3)C2)n1 | Cc1cccc(NC(=O)C2CCCN(C(=O)NC(C)c3ccccc3)C2)n1 | {
"plogp": {
"source": -2.15,
"target": 1.24,
"change": 3.39
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.96,
"change": 0.27
},
"mutagenicity": {
... | 5 | train | seen | Cc1cccc(NC(=O)C2CCCN(C(=O)NC(C)c3ccccc3)C2)n1 | bbbp+plogp+qed |
mumoinstruct:train:e857a08a0a77b7b3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C[NH+]1CCNCC1)N1CCCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> CC1CC[NH+](CC(=O)N2CCCCC2)CC1 </SMILES> | {"source_smiles": "O=C(C[NH+]1CCNCC1)N1CCCCC1", "properties": {"plogp": {"source": -3.56, "target": -2.09, "change": 1.47}, "qed": {"source": 0.58, "target": 0.72, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.89, "change": 0.29}, "mutagenicity": {"source": ... | bbbp+plogp+qed | O=C(C[NH+]1CCNCC1)N1CCCCC1 | CC1CC[NH+](CC(=O)N2CCCCC2)CC1 | {
"plogp": {
"source": -3.56,
"target": -2.09,
"change": 1.47
},
"qed": {
"source": 0.58,
"target": 0.72,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.89,
"change": 0.29
},
"mutagenicity": {
... | 1 | train | seen | CC1CC[NH+](CC(=O)N2CCCCC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:dc9800713def9b51 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CC(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)=NO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(=O)NCC1CC(c2ccc(-n3cccn3)c(F)c2)=NO1 </SMILES> | {"source_smiles": "CC(=O)NCC1CC(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)=NO1", "properties": {"plogp": {"source": -1.38, "target": -0.33, "change": 1.05}, "qed": {"source": 0.76, "target": 0.93, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.93, "change": 0.38}, "mut... | bbbp+plogp+qed | CC(=O)NCC1CC(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)=NO1 | CC(=O)NCC1CC(c2ccc(-n3cccn3)c(F)c2)=NO1 | {
"plogp": {
"source": -1.38,
"target": -0.33,
"change": 1.05
},
"qed": {
"source": 0.76,
"target": 0.93,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.93,
"change": 0.38
},
"mutagenicity": {
... | 1 | train | seen | CC(=O)NCC1CC(c2ccc(-n3cccn3)c(F)c2)=NO1 | bbbp+plogp+qed |
mumoinstruct:train:898a49ff84fb1bf8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)CCC3C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(OS(=O)(=O)O)CCC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)CCC3C1C5", "properties": {"plogp": {"source": -29.84, "target": -27.86, "change": 1.98}, "qed": {"source": 0.39, "target": 0.76, "change": 0.37}, "drd2": {"source": 0.04, "target": 0.3, "change": 0.26}, "bbbp": {"source": 0.48, "target": 0.96, "change... | bbbp+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)CCC3C1C5 | CN1CCC23c4c5ccc(O)c4OC2C(OS(=O)(=O)O)CCC3C1C5 | {
"plogp": {
"source": -29.84,
"target": -27.86,
"change": 1.98
},
"qed": {
"source": 0.39,
"target": 0.76,
"change": 0.37
},
"drd2": {
"source": 0.04,
"target": 0.3,
"change": 0.26
},
"bbbp": {
"source": 0.48,
"target": 0.96,
"change": 0.48
},
"mutageni... | 1 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(OS(=O)(=O)O)CCC3C1C5 | bbbp+plogp+qed |
mumoinstruct:train:83ed7a3e76e45a87 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(NC1CCN(Cc2ccccc2)CC1)c1cccc(S(=O)(=O)N2CCOCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> O=S(=O)(NC1CCN(Cc2ccccc2)CC1)c1ccc(F)c(F)c1 </SMILES> | {"source_smiles": "O=S(=O)(NC1CCN(Cc2ccccc2)CC1)c1cccc(S(=O)(=O)N2CCOCC2)c1", "properties": {"plogp": {"source": 0.64, "target": 1.85, "change": 1.21}, "qed": {"source": 0.65, "target": 0.89, "change": 0.24}, "drd2": {"source": 0.01, "target": 0.97, "change": 0.96}, "bbbp": {"source": 0.68, "target": 0.98, "change": 0.... | bbbp+plogp+qed | O=S(=O)(NC1CCN(Cc2ccccc2)CC1)c1cccc(S(=O)(=O)N2CCOCC2)c1 | O=S(=O)(NC1CCN(Cc2ccccc2)CC1)c1ccc(F)c(F)c1 | {
"plogp": {
"source": 0.64,
"target": 1.85,
"change": 1.21
},
"qed": {
"source": 0.65,
"target": 0.89,
"change": 0.24
},
"drd2": {
"source": 0.01,
"target": 0.97,
"change": 0.96
},
"bbbp": {
"source": 0.68,
"target": 0.98,
"change": 0.3
},
"mutagenicity... | 4 | train | seen | O=S(=O)(NC1CCN(Cc2ccccc2)CC1)c1ccc(F)c(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:291c034bf0d9a306 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C1CC(N2CCN(c3ncc(OS(=O)(=O)O)cn3)CC2)CN1)N1CCC(F)(F)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> O=C(C1CC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CN1)N1CCC(F)(F)C1 </SMILES> | {"source_smiles": "O=C(C1CC(N2CCN(c3ncc(OS(=O)(=O)O)cn3)CC2)CN1)N1CCC(F)(F)C1", "properties": {"plogp": {"source": -2.96, "target": -0.94, "change": 2.02}, "qed": {"source": 0.55, "target": 0.74, "change": 0.19}, "drd2": {"source": 0.14, "target": 0.5, "change": 0.36}, "bbbp": {"source": 0.59, "target": 0.85, "change":... | bbbp+plogp+qed | O=C(C1CC(N2CCN(c3ncc(OS(=O)(=O)O)cn3)CC2)CN1)N1CCC(F)(F)C1 | O=C(C1CC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CN1)N1CCC(F)(F)C1 | {
"plogp": {
"source": -2.96,
"target": -0.94,
"change": 2.02
},
"qed": {
"source": 0.55,
"target": 0.74,
"change": 0.19
},
"drd2": {
"source": 0.14,
"target": 0.5,
"change": 0.36
},
"bbbp": {
"source": 0.59,
"target": 0.85,
"change": 0.26
},
"mutagenici... | 0 | train | seen | O=C(C1CC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CN1)N1CCC(F)(F)C1 | bbbp+plogp+qed |
mumoinstruct:train:c0d1dfc464c736bf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1cccc(C(=O)NCC(c2cccs2)N2CCOCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(NCC(c1cccs1)N1CCOCC1)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1cccc(C(=O)NCC(c2cccs2)N2CCOCC2)c1", "properties": {"plogp": {"source": -0.11, "target": 1.4, "change": 1.51}, "qed": {"source": 0.72, "target": 0.9, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.98, "change": 0.26}, "mutageni... | bbbp+plogp+qed | CNS(=O)(=O)c1cccc(C(=O)NCC(c2cccs2)N2CCOCC2)c1 | O=C(NCC(c1cccs1)N1CCOCC1)c1ccc(Cl)cc1 | {
"plogp": {
"source": -0.11,
"target": 1.4,
"change": 1.51
},
"qed": {
"source": 0.72,
"target": 0.9,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.98,
"change": 0.26
},
"mutagenicity": {
... | 2 | train | seen | O=C(NCC(c1cccs1)N1CCOCC1)c1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:cf459c50e6bde8e4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1c(CCC(=O)N2CCCC(O)(C[NH+](C)C)C2)nc2cccnc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CN(C)CC1(O)CCCN(C(=O)CCc2nc3cccnc3n2C)C1 </SMILES> | {"source_smiles": "Cn1c(CCC(=O)N2CCCC(O)(C[NH+](C)C)C2)nc2cccnc21", "properties": {"plogp": {"source": -2.84, "target": -1.09, "change": 1.75}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.03, "change": 0.02}, "bbbp": {"source": 0.29, "target": 0.87, "change": 0.58}, "mu... | bbbp+plogp+qed | Cn1c(CCC(=O)N2CCCC(O)(C[NH+](C)C)C2)nc2cccnc21 | CN(C)CC1(O)CCCN(C(=O)CCc2nc3cccnc3n2C)C1 | {
"plogp": {
"source": -2.84,
"target": -1.09,
"change": 1.75
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.03,
"change": 0.02
},
"bbbp": {
"source": 0.29,
"target": 0.87,
"change": 0.58
},
"mutagenic... | 5 | train | seen | CN(C)CC1(O)CCCN(C(=O)CCc2nc3cccnc3n2C)C1 | bbbp+plogp+qed |
mumoinstruct:train:ee797f3c942d5a10 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCC(C(=O)OC)[NH+]1CCN(C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> CCCC(C(=O)OC)[NH+]1CCN(c2ccccc2)CC1 </SMILES> | {"source_smiles": "CCCC(C(=O)OC)[NH+]1CCN(C)CC1", "properties": {"plogp": {"source": -3.93, "target": -1.94, "change": 1.99}, "qed": {"source": 0.62, "target": 0.81, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.71, "target": 0.91, "change": 0.2}, "mutagenicity": {"sour... | bbbp+plogp+qed | CCCC(C(=O)OC)[NH+]1CCN(C)CC1 | CCCC(C(=O)OC)[NH+]1CCN(c2ccccc2)CC1 | {
"plogp": {
"source": -3.93,
"target": -1.94,
"change": 1.99
},
"qed": {
"source": 0.62,
"target": 0.81,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"mutagenicity... | 4 | train | seen | CCCC(C(=O)OC)[NH+]1CCN(c2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:722ae7012c0ed6fe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C#Cc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CC1(C)N=C(N)N=C(N)N1c1ccc(C(F)(F)F)cc1 </SMILES> | {"source_smiles": "C#Cc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1", "properties": {"plogp": {"source": -0.78, "target": 0.25, "change": 1.03}, "qed": {"source": 0.72, "target": 0.83, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.93, "change": 0.23}, "mutagenicity": {"sou... | bbbp+plogp+qed | C#Cc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1 | CC1(C)N=C(N)N=C(N)N1c1ccc(C(F)(F)F)cc1 | {
"plogp": {
"source": -0.78,
"target": 0.25,
"change": 1.03
},
"qed": {
"source": 0.72,
"target": 0.83,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.93,
"change": 0.23
},
"mutagenicity": {
... | 4 | train | seen | CC1(C)N=C(N)N=C(N)N1c1ccc(C(F)(F)F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:d222bf94d9333af4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Nc1ncnc(NCC[NH+]2CCCCC2)c1N)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CC(C)CCNc1ncnc(NC(C)c2ccccc2)c1N </SMILES> | {"source_smiles": "CC(Nc1ncnc(NCC[NH+]2CCCCC2)c1N)c1ccccc1", "properties": {"plogp": {"source": -1.31, "target": 1.55, "change": 2.86}, "qed": {"source": 0.62, "target": 0.73, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.57, "target": 0.9, "change": 0.33}, "mutagenicit... | bbbp+plogp+qed | CC(Nc1ncnc(NCC[NH+]2CCCCC2)c1N)c1ccccc1 | CC(C)CCNc1ncnc(NC(C)c2ccccc2)c1N | {
"plogp": {
"source": -1.31,
"target": 1.55,
"change": 2.86
},
"qed": {
"source": 0.62,
"target": 0.73,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.57,
"target": 0.9,
"change": 0.33
},
"mutagenicity"... | 5 | train | seen | CC(C)CCNc1ncnc(NC(C)c2ccccc2)c1N | bbbp+plogp+qed |
mumoinstruct:train:2307433b893fbf7d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])c1ccc(N=C2N=CN=C3N=NC=C32)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CCCNC(=O)c1ccc(N=C2N=CN=C3N=NC=C32)cc1 </SMILES> | {"source_smiles": "O=C([O-])c1ccc(N=C2N=CN=C3N=NC=C32)cc1", "properties": {"plogp": {"source": -1.95, "target": 0.12, "change": 2.07}, "qed": {"source": 0.78, "target": 0.91, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.92, "change": 0.44}, "mutagenicity":... | bbbp+plogp+qed | O=C([O-])c1ccc(N=C2N=CN=C3N=NC=C32)cc1 | CCCNC(=O)c1ccc(N=C2N=CN=C3N=NC=C32)cc1 | {
"plogp": {
"source": -1.95,
"target": 0.12,
"change": 2.07
},
"qed": {
"source": 0.78,
"target": 0.91,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.92,
"change": 0.44
},
"mutagenicity": {
... | 2 | train | seen | CCCNC(=O)c1ccc(N=C2N=CN=C3N=NC=C32)cc1 | bbbp+plogp+qed |
mumoinstruct:train:dce4704db64bca49 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CC1CCC([NH2+]C2CC[NH+](CCc3ccc(F)cc3)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC(C)(C)C1CCC([NH2+]C2CC[NH+](CCc3ccc(F)cc3)CC2)CC1 </SMILES> | {"source_smiles": "C[NH+](C)CC1CCC([NH2+]C2CC[NH+](CCc3ccc(F)cc3)CC2)CC1", "properties": {"plogp": {"source": -3.94, "target": -1.1, "change": 2.84}, "qed": {"source": 0.59, "target": 0.8, "change": 0.21}, "drd2": {"source": 0.12, "target": 0.18, "change": 0.06}, "bbbp": {"source": 0.59, "target": 0.89, "change": 0.3},... | bbbp+plogp+qed | C[NH+](C)CC1CCC([NH2+]C2CC[NH+](CCc3ccc(F)cc3)CC2)CC1 | CC(C)(C)C1CCC([NH2+]C2CC[NH+](CCc3ccc(F)cc3)CC2)CC1 | {
"plogp": {
"source": -3.94,
"target": -1.1,
"change": 2.84
},
"qed": {
"source": 0.59,
"target": 0.8,
"change": 0.21
},
"drd2": {
"source": 0.12,
"target": 0.18,
"change": 0.06
},
"bbbp": {
"source": 0.59,
"target": 0.89,
"change": 0.3
},
"mutagenicity... | 5 | train | seen | CC(C)(C)C1CCC([NH2+]C2CC[NH+](CCc3ccc(F)cc3)CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:5b986d1277ec0ad9 | 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> CC1CCC(=NNc2ccccc2F)c2ncc(C(=O)O)c(=O)n21 </SMILES> | {"source_smiles": "CNN=C1CCC(C)n2c1ncc(C(=O)O)c2=O", "properties": {"plogp": {"source": -1.97, "target": -0.07, "change": 1.9}, "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": 0.58, "change": 0.25}, "mutagenicity": {"sour... | bbbp+plogp+qed | CNN=C1CCC(C)n2c1ncc(C(=O)O)c2=O | CC1CCC(=NNc2ccccc2F)c2ncc(C(=O)O)c(=O)n21 | {
"plogp": {
"source": -1.97,
"target": -0.07,
"change": 1.9
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.33,
"target": 0.58,
"change": 0.25
},
"mutagenicity": {
... | 4 | train | seen | CC1CCC(=NNc2ccccc2F)c2ncc(C(=O)O)c(=O)n21 | bbbp+plogp+qed |
mumoinstruct:train:f5e96d035c85b42f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1nc(N)ncc1Oc1c(C2CCC2)ccc(-c2cnc(N)cn2)c1F </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Nc1cnc(-c2ccc(C3CCC3)c(OCC3CCC3)c2F)cn1 </SMILES> | {"source_smiles": "N#Cc1nc(N)ncc1Oc1c(C2CCC2)ccc(-c2cnc(N)cn2)c1F", "properties": {"plogp": {"source": 0.56, "target": 1.88, "change": 1.32}, "qed": {"source": 0.71, "target": 0.89, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.69, "target": 0.94, "change": 0.25}, "muta... | bbbp+plogp+qed | N#Cc1nc(N)ncc1Oc1c(C2CCC2)ccc(-c2cnc(N)cn2)c1F | Nc1cnc(-c2ccc(C3CCC3)c(OCC3CCC3)c2F)cn1 | {
"plogp": {
"source": 0.56,
"target": 1.88,
"change": 1.32
},
"qed": {
"source": 0.71,
"target": 0.89,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.69,
"target": 0.94,
"change": 0.25
},
"mutagenicit... | 2 | train | seen | Nc1cnc(-c2ccc(C3CCC3)c(OCC3CCC3)c2F)cn1 | bbbp+plogp+qed |
mumoinstruct:train:623cb7c8ceb3af38 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)Nc1cccc(C(=O)NC(C)c2ccc(S(N)(=O)=O)cc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(=O)Nc1cccc(C(=O)NC(C)c2cccc(Cl)c2)c1 </SMILES> | {"source_smiles": "CC(=O)Nc1cccc(C(=O)NC(C)c2ccc(S(N)(=O)=O)cc2)c1", "properties": {"plogp": {"source": 0.64, "target": 2.22, "change": 1.58}, "qed": {"source": 0.75, "target": 0.9, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.93, "change": 0.26}, "mutagen... | bbbp+plogp+qed | CC(=O)Nc1cccc(C(=O)NC(C)c2ccc(S(N)(=O)=O)cc2)c1 | CC(=O)Nc1cccc(C(=O)NC(C)c2cccc(Cl)c2)c1 | {
"plogp": {
"source": 0.64,
"target": 2.22,
"change": 1.58
},
"qed": {
"source": 0.75,
"target": 0.9,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.93,
"change": 0.26
},
"mutagenicity": {
... | 4 | train | seen | CC(=O)Nc1cccc(C(=O)NC(C)c2cccc(Cl)c2)c1 | bbbp+plogp+qed |
mumoinstruct:train:e8bbeb1735751f4d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(C(O)CN2CC[NH+](C)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> COc1cccc(C(O)CN2CCN(c3cccc(C)c3)CC2)c1 </SMILES> | {"source_smiles": "COc1cccc(C(O)CN2CC[NH+](C)CC2)c1", "properties": {"plogp": {"source": -2.71, "target": 1.31, "change": 4.02}, "qed": {"source": 0.76, "target": 0.92, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.68, "change": 0.67}, "bbbp": {"source": 0.14, "target": 0.92, "change": 0.78}, "mutagenicity": {"... | bbbp+plogp+qed | COc1cccc(C(O)CN2CC[NH+](C)CC2)c1 | COc1cccc(C(O)CN2CCN(c3cccc(C)c3)CC2)c1 | {
"plogp": {
"source": -2.71,
"target": 1.31,
"change": 4.02
},
"qed": {
"source": 0.76,
"target": 0.92,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.68,
"change": 0.67
},
"bbbp": {
"source": 0.14,
"target": 0.92,
"change": 0.78
},
"mutagenici... | 0 | train | seen | COc1cccc(C(O)CN2CCN(c3cccc(C)c3)CC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:0797c47c0ac116aa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCC(NC(=O)C[NH+]2CCCC(c3nnc4n3CCCCC4)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCCN(CCC)C(=O)C[NH+]1CCCC(c2nnc3n2CCCCC3)C1 </SMILES> | {"source_smiles": "CC[NH+]1CCC(NC(=O)C[NH+]2CCCC(c3nnc4n3CCCCC4)C2)CC1", "properties": {"plogp": {"source": -8.32, "target": -5.55, "change": 2.77}, "qed": {"source": 0.6, "target": 0.8, "change": 0.2}, "drd2": {"source": 0.02, "target": 0.02, "change": 0.0}, "bbbp": {"source": 0.18, "target": 0.78, "change": 0.6}, "mu... | bbbp+plogp+qed | CC[NH+]1CCC(NC(=O)C[NH+]2CCCC(c3nnc4n3CCCCC4)C2)CC1 | CCCN(CCC)C(=O)C[NH+]1CCCC(c2nnc3n2CCCCC3)C1 | {
"plogp": {
"source": -8.32,
"target": -5.55,
"change": 2.77
},
"qed": {
"source": 0.6,
"target": 0.8,
"change": 0.2
},
"drd2": {
"source": 0.02,
"target": 0.02,
"change": 0
},
"bbbp": {
"source": 0.18,
"target": 0.78,
"change": 0.6
},
"mutagenicity": {... | 1 | train | seen | CCCN(CCC)C(=O)C[NH+]1CCCC(c2nnc3n2CCCCC3)C1 | bbbp+plogp+qed |
mumoinstruct:train:65dd0f10fe3a346d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1ccco1)C(=O)NCC(c1ccco1)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> O=C(NCC(c1ccco1)N1CCOCC1)c1ccc(F)cc1 </SMILES> | {"source_smiles": "O=C(NCc1ccco1)C(=O)NCC(c1ccco1)N1CCOCC1", "properties": {"plogp": {"source": -0.82, "target": 0.69, "change": 1.51}, "qed": {"source": 0.75, "target": 0.92, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.98, "change": 0.32}, "mutagenicity"... | bbbp+plogp+qed | O=C(NCc1ccco1)C(=O)NCC(c1ccco1)N1CCOCC1 | O=C(NCC(c1ccco1)N1CCOCC1)c1ccc(F)cc1 | {
"plogp": {
"source": -0.82,
"target": 0.69,
"change": 1.51
},
"qed": {
"source": 0.75,
"target": 0.92,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.98,
"change": 0.32
},
"mutagenicity": {
... | 1 | train | seen | O=C(NCC(c1ccco1)N1CCOCC1)c1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:5d2f25dde61c73de | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S1(=O)CCC([NH2+]C2CCOC3(CCOC3)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CCC1CCC([NH2+]C2CCOC3(CCOC3)C2)CC1 </SMILES> | {"source_smiles": "O=S1(=O)CCC([NH2+]C2CCOC3(CCOC3)C2)CC1", "properties": {"plogp": {"source": -4.61, "target": -2.72, "change": 1.89}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.62, "target": 0.91, "change": 0.29}, "mutagenicit... | bbbp+plogp+qed | O=S1(=O)CCC([NH2+]C2CCOC3(CCOC3)C2)CC1 | CCC1CCC([NH2+]C2CCOC3(CCOC3)C2)CC1 | {
"plogp": {
"source": -4.61,
"target": -2.72,
"change": 1.89
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.62,
"target": 0.91,
"change": 0.29
},
"mutagenicity... | 0 | train | seen | CCC1CCC([NH2+]C2CCOC3(CCOC3)C2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:a78fd32acd11cd90 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCCC1C(=O)N1CCN(Cc2ccc(O)cc2O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> C[NH+]1CCCC1C(=O)N1CCN(Cc2cccc(Cl)c2F)CC1 </SMILES> | {"source_smiles": "C[NH+]1CCCC1C(=O)N1CCN(Cc2ccc(O)cc2O)CC1", "properties": {"plogp": {"source": -3.09, "target": -2.04, "change": 1.05}, "qed": {"source": 0.7, "target": 0.88, "change": 0.18}, "drd2": {"source": 0.04, "target": 0.05, "change": 0.01}, "bbbp": {"source": 0.31, "target": 0.93, "change": 0.62}, "mutagenic... | bbbp+plogp+qed | C[NH+]1CCCC1C(=O)N1CCN(Cc2ccc(O)cc2O)CC1 | C[NH+]1CCCC1C(=O)N1CCN(Cc2cccc(Cl)c2F)CC1 | {
"plogp": {
"source": -3.09,
"target": -2.04,
"change": 1.05
},
"qed": {
"source": 0.7,
"target": 0.88,
"change": 0.18
},
"drd2": {
"source": 0.04,
"target": 0.05,
"change": 0.01
},
"bbbp": {
"source": 0.31,
"target": 0.93,
"change": 0.62
},
"mutagenici... | 4 | train | seen | C[NH+]1CCCC1C(=O)N1CCN(Cc2cccc(Cl)c2F)CC1 | bbbp+plogp+qed |
mumoinstruct:train:9ca679b24667dee9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1ccc2[nH]c(=O)c(=O)[nH]c2c1)N1CC(CO)C(C[NH+]2CCCC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> O=C(c1cccc(-c2ccccc2)c1)N1CC(CO)C(C[NH+]2CCCC2)C1 </SMILES> | {"source_smiles": "O=C(c1ccc2[nH]c(=O)c(=O)[nH]c2c1)N1CC(CO)C(C[NH+]2CCCC2)C1", "properties": {"plogp": {"source": -4.07, "target": -1.35, "change": 2.72}, "qed": {"source": 0.49, "target": 0.85, "change": 0.36}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.04, "target": 0.25, "change":... | bbbp+plogp+qed | O=C(c1ccc2[nH]c(=O)c(=O)[nH]c2c1)N1CC(CO)C(C[NH+]2CCCC2)C1 | O=C(c1cccc(-c2ccccc2)c1)N1CC(CO)C(C[NH+]2CCCC2)C1 | {
"plogp": {
"source": -4.07,
"target": -1.35,
"change": 2.72
},
"qed": {
"source": 0.49,
"target": 0.85,
"change": 0.36
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.04,
"target": 0.25,
"change": 0.21
},
"mutagenicity... | 5 | train | seen | O=C(c1cccc(-c2ccccc2)c1)N1CC(CO)C(C[NH+]2CCCC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:1ceea38072e06749 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(OCC(O)CN2CCN(CCO)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> COc1cccc(OCC(O)CN2CCN(c3ccccn3)CC2)c1 </SMILES> | {"source_smiles": "COc1cccc(OCC(O)CN2CCN(CCO)CC2)c1", "properties": {"plogp": {"source": -0.74, "target": 0.36, "change": 1.1}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.05, "change": 0.05}, "bbbp": {"source": 0.59, "target": 0.82, "change": 0.23}, "mutagenicity": {"so... | bbbp+plogp+qed | COc1cccc(OCC(O)CN2CCN(CCO)CC2)c1 | COc1cccc(OCC(O)CN2CCN(c3ccccn3)CC2)c1 | {
"plogp": {
"source": -0.74,
"target": 0.36,
"change": 1.1
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.05,
"change": 0.05
},
"bbbp": {
"source": 0.59,
"target": 0.82,
"change": 0.23
},
"mutagenicity":... | 5 | train | seen | COc1cccc(OCC(O)CN2CCN(c3ccccn3)CC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:19cf6d0d0a750f92 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(CNC(=O)NC2CC[NH+](C)CC2)c(OCC2CCOC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CCCC(=O)NCc1ccc(C)cc1OCC1CCOC1 </SMILES> | {"source_smiles": "Cc1ccc(CNC(=O)NC2CC[NH+](C)CC2)c(OCC2CCOC2)c1", "properties": {"plogp": {"source": -1.77, "target": 0.98, "change": 2.75}, "qed": {"source": 0.7, "target": 0.84, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.53, "target": 0.96, "change": 0.43}, "mutag... | bbbp+plogp+qed | Cc1ccc(CNC(=O)NC2CC[NH+](C)CC2)c(OCC2CCOC2)c1 | CCCC(=O)NCc1ccc(C)cc1OCC1CCOC1 | {
"plogp": {
"source": -1.77,
"target": 0.98,
"change": 2.75
},
"qed": {
"source": 0.7,
"target": 0.84,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.53,
"target": 0.96,
"change": 0.43
},
"mutagenicity"... | 5 | train | seen | CCCC(=O)NCc1ccc(C)cc1OCC1CCOC1 | bbbp+plogp+qed |
mumoinstruct:train:1a36b372713f8dc7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1)c1cccnc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> O=C(Nc1ccccc1)c1cccnc1 </SMILES> | {"source_smiles": "O=C(Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1)c1cccnc1", "properties": {"plogp": {"source": 0.64, "target": 2.12, "change": 1.48}, "qed": {"source": 0.7, "target": 0.8, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.34, "target": 0.96, "change": 0.62}, "mutag... | bbbp+plogp+qed | O=C(Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1)c1cccnc1 | O=C(Nc1ccccc1)c1cccnc1 | {
"plogp": {
"source": 0.64,
"target": 2.12,
"change": 1.48
},
"qed": {
"source": 0.7,
"target": 0.8,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.34,
"target": 0.96,
"change": 0.62
},
"mutagenicity": {
"s... | 1 | train | seen | O=C(Nc1ccccc1)c1cccnc1 | bbbp+plogp+qed |
mumoinstruct:train:1b5a50217bdebfb2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCC1CN(c2ccc(-c3ccc4c(c3)OCC3C(CO)OC(=O)N43)cn2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC(C)(O)c1ccc(-c2ccc3c(c2)OCC2C(CO)OC(=O)N32)cn1 </SMILES> | {"source_smiles": "NCC1CN(c2ccc(-c3ccc4c(c3)OCC3C(CO)OC(=O)N43)cn2)C(=O)O1", "properties": {"plogp": {"source": -1.75, "target": -0.69, "change": 1.06}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.38, "target": 0.67, "change": 0... | bbbp+plogp+qed | NCC1CN(c2ccc(-c3ccc4c(c3)OCC3C(CO)OC(=O)N43)cn2)C(=O)O1 | CC(C)(O)c1ccc(-c2ccc3c(c2)OCC2C(CO)OC(=O)N32)cn1 | {
"plogp": {
"source": -1.75,
"target": -0.69,
"change": 1.06
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.38,
"target": 0.67,
"change": 0.29
},
"mutagenicit... | 1 | train | seen | CC(C)(O)c1ccc(-c2ccc3c(c2)OCC2C(CO)OC(=O)N32)cn1 | bbbp+plogp+qed |
mumoinstruct:train:2689692c88f5572f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(CNC(=O)NC2CC[NH+](C)CC2)c(OCC2CCOC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> Cc1ccc(CNC(=O)C2(C#N)CCCCC2)c(OCC2CCOC2)c1 </SMILES> | {"source_smiles": "Cc1ccc(CNC(=O)NC2CC[NH+](C)CC2)c(OCC2CCOC2)c1", "properties": {"plogp": {"source": -1.77, "target": 0.9, "change": 2.67}, "qed": {"source": 0.7, "target": 0.85, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.53, "target": 0.88, "change": 0.35}, "mutage... | bbbp+plogp+qed | Cc1ccc(CNC(=O)NC2CC[NH+](C)CC2)c(OCC2CCOC2)c1 | Cc1ccc(CNC(=O)C2(C#N)CCCCC2)c(OCC2CCOC2)c1 | {
"plogp": {
"source": -1.77,
"target": 0.9,
"change": 2.67
},
"qed": {
"source": 0.7,
"target": 0.85,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.53,
"target": 0.88,
"change": 0.35
},
"mutagenicity":... | 1 | train | seen | Cc1ccc(CNC(=O)C2(C#N)CCCCC2)c(OCC2CCOC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:8b38909b18385f61 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCN(C(=O)c4ccc(Cl)cc4Cl)CC3)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(c1ccc(Cl)cc1Cl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 </SMILES> | {"source_smiles": "Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCN(C(=O)c4ccc(Cl)cc4Cl)CC3)ccc21", "properties": {"plogp": {"source": 0.99, "target": 2.08, "change": 1.09}, "qed": {"source": 0.57, "target": 0.77, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.94, "change": 0... | bbbp+plogp+qed | Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCN(C(=O)c4ccc(Cl)cc4Cl)CC3)ccc21 | O=C(c1ccc(Cl)cc1Cl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 | {
"plogp": {
"source": 0.99,
"target": 2.08,
"change": 1.09
},
"qed": {
"source": 0.57,
"target": 0.77,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.94,
"change": 0.28
},
"mutagenicity": {
... | 5 | train | seen | O=C(c1ccc(Cl)cc1Cl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:cc8cb374e5016301 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(S(=O)(=O)N2CC[NH+](C(C)C)CC2)cc1C(N)=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> COc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1C(N)=O </SMILES> | {"source_smiles": "COc1ccc(S(=O)(=O)N2CC[NH+](C(C)C)CC2)cc1C(N)=O", "properties": {"plogp": {"source": -2.42, "target": -0.87, "change": 1.55}, "qed": {"source": 0.72, "target": 0.87, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.24, "target": 0.72, "change": 0.48}, "mutag... | bbbp+plogp+qed | COc1ccc(S(=O)(=O)N2CC[NH+](C(C)C)CC2)cc1C(N)=O | COc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1C(N)=O | {
"plogp": {
"source": -2.42,
"target": -0.87,
"change": 1.55
},
"qed": {
"source": 0.72,
"target": 0.87,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.24,
"target": 0.72,
"change": 0.48
},
"mutagenicity": {
... | 2 | train | seen | COc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1C(N)=O | bbbp+plogp+qed |
mumoinstruct:train:f85442317f0c2966 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc(-c2cccc(CNC(=O)C3([NH+](C)C)CCC3)c2)n[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1nc(-c2cccc(CNC(=O)C3CCC3)c2)n[nH]1 </SMILES> | {"source_smiles": "Cc1nc(-c2cccc(CNC(=O)C3([NH+](C)C)CCC3)c2)n[nH]1", "properties": {"plogp": {"source": -1.49, "target": 1.16, "change": 2.65}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.93, "change": 0.37}, "muta... | bbbp+plogp+qed | Cc1nc(-c2cccc(CNC(=O)C3([NH+](C)C)CCC3)c2)n[nH]1 | Cc1nc(-c2cccc(CNC(=O)C3CCC3)c2)n[nH]1 | {
"plogp": {
"source": -1.49,
"target": 1.16,
"change": 2.65
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.93,
"change": 0.37
},
"mutagenicity": {
... | 4 | train | seen | Cc1nc(-c2cccc(CNC(=O)C3CCC3)c2)n[nH]1 | bbbp+plogp+qed |
mumoinstruct:train:a034ac5fb819bb0b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCN(C(=O)CN2CC3C[NH2+]CCN3C2=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCN(CC)C(=O)CN1CC2C[NH2+]CCN2C1=O </SMILES> | {"source_smiles": "C[NH+]1CCN(C(=O)CN2CC3C[NH2+]CCN3C2=O)CC1", "properties": {"plogp": {"source": -7.04, "target": -4.03, "change": 3.01}, "qed": {"source": 0.54, "target": 0.67, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.26, "target": 0.8, "change": 0.54}, "mutageni... | bbbp+plogp+qed | C[NH+]1CCN(C(=O)CN2CC3C[NH2+]CCN3C2=O)CC1 | CCN(CC)C(=O)CN1CC2C[NH2+]CCN2C1=O | {
"plogp": {
"source": -7.04,
"target": -4.03,
"change": 3.01
},
"qed": {
"source": 0.54,
"target": 0.67,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.26,
"target": 0.8,
"change": 0.54
},
"mutagenicity... | 1 | train | seen | CCN(CC)C(=O)CN1CC2C[NH2+]CCN2C1=O | bbbp+plogp+qed |
mumoinstruct:train:04500166fe8074dd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)NC(=O)C(C)Nc1cccc(CC[NH+]2CCCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CNC(=O)NC(=O)C(C)Nc1cccc(CCc2ccc(C)cc2)c1 </SMILES> | {"source_smiles": "CNC(=O)NC(=O)C(C)Nc1cccc(CC[NH+]2CCCC2)c1", "properties": {"plogp": {"source": -2.47, "target": 1.31, "change": 3.78}, "qed": {"source": 0.6, "target": 0.76, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.6, "target": 0.94, "change": 0.34}, "mutagenici... | bbbp+plogp+qed | CNC(=O)NC(=O)C(C)Nc1cccc(CC[NH+]2CCCC2)c1 | CNC(=O)NC(=O)C(C)Nc1cccc(CCc2ccc(C)cc2)c1 | {
"plogp": {
"source": -2.47,
"target": 1.31,
"change": 3.78
},
"qed": {
"source": 0.6,
"target": 0.76,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.6,
"target": 0.94,
"change": 0.34
},
"mutagenicity":... | 4 | train | seen | CNC(=O)NC(=O)C(C)Nc1cccc(CCc2ccc(C)cc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:3277032b6026b1fb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC(C)C[NH+](Cc2ccc(CNC(=O)Cc3csc(-c4cccnc4)n3)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC(C)(C)c1ccc(CNC(=O)Cc2csc(-c3cccnc3)n2)cc1 </SMILES> | {"source_smiles": "CC1CC(C)C[NH+](Cc2ccc(CNC(=O)Cc3csc(-c4cccnc4)n3)cc2)C1", "properties": {"plogp": {"source": -0.41, "target": 2.62, "change": 3.03}, "qed": {"source": 0.6, "target": 0.73, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.26, "target": 0.73, "change": 0.47},... | bbbp+plogp+qed | CC1CC(C)C[NH+](Cc2ccc(CNC(=O)Cc3csc(-c4cccnc4)n3)cc2)C1 | CC(C)(C)c1ccc(CNC(=O)Cc2csc(-c3cccnc3)n2)cc1 | {
"plogp": {
"source": -0.41,
"target": 2.62,
"change": 3.03
},
"qed": {
"source": 0.6,
"target": 0.73,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.26,
"target": 0.73,
"change": 0.47
},
"mutagenicity": {
... | 1 | train | seen | CC(C)(C)c1ccc(CNC(=O)Cc2csc(-c3cccnc3)n2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:c4688d2cfce1e2a0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCNS3(=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 res... | <SMILES> CC(=O)NCC1CN(c2ccc(-n3cnc(Cl)n3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -2.04, "target": -0.61, "change": 1.43}, "qed": {"source": 0.77, "target": 0.9, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.77, "change": 0.24}, "mutag... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3cnc(Cl)n3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -2.04,
"target": -0.61,
"change": 1.43
},
"qed": {
"source": 0.77,
"target": 0.9,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.77,
"change": 0.24
},
"mutagenicity": {
... | 0 | train | seen | CC(=O)NCC1CN(c2ccc(-n3cnc(Cl)n3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:6e03547da175e673 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CN1CCN(CCC(=O)Nc2ccc(Br)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1", "properties": {"plogp": {"source": -0.18, "target": 1.45, "change": 1.63}, "qed": {"source": 0.79, "target": 0.92, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.77, "target": 0.99, "change": 0.22}, "mutagenicity"... | bbbp+plogp+qed | CN1CCN(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 | CN1CCN(CCC(=O)Nc2ccc(Br)cc2)CC1 | {
"plogp": {
"source": -0.18,
"target": 1.45,
"change": 1.63
},
"qed": {
"source": 0.79,
"target": 0.92,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.77,
"target": 0.99,
"change": 0.22
},
"mutagenicity": {
... | 2 | train | seen | CN1CCN(CCC(=O)Nc2ccc(Br)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:33d16e7d83d2e815 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC1CCC(n2cnc3c(O)ncnc32)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> CCCOc1ncnc2c1ncn2C1CCC(CO)O1 </SMILES> | {"source_smiles": "OCC1CCC(n2cnc3c(O)ncnc32)O1", "properties": {"plogp": {"source": -2.1, "target": -1.1, "change": 1.0}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.87, "change": 0.3}, "mutagenicity": {"source": 0.... | bbbp+plogp+qed | OCC1CCC(n2cnc3c(O)ncnc32)O1 | CCCOc1ncnc2c1ncn2C1CCC(CO)O1 | {
"plogp": {
"source": -2.1,
"target": -1.1,
"change": 1
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.87,
"change": 0.3
},
"mutagenicity": {
"so... | 0 | train | seen | CCCOc1ncnc2c1ncn2C1CCC(CO)O1 | bbbp+plogp+qed |
mumoinstruct:train:7bb4cb395cd61299 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CNC(=O)C1CCCCC1C(=O)[O-])NC(=O)C1CCCCC1C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(C)NC(=O)C1CCCCC1C(=O)[O-] </SMILES> | {"source_smiles": "CC(CNC(=O)C1CCCCC1C(=O)[O-])NC(=O)C1CCCCC1C(=O)[O-]", "properties": {"plogp": {"source": -3.96, "target": -1.9, "change": 2.06}, "qed": {"source": 0.56, "target": 0.72, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.61, "target": 0.87, "change": 0.26},... | bbbp+plogp+qed | CC(CNC(=O)C1CCCCC1C(=O)[O-])NC(=O)C1CCCCC1C(=O)[O-] | CC(C)NC(=O)C1CCCCC1C(=O)[O-] | {
"plogp": {
"source": -3.96,
"target": -1.9,
"change": 2.06
},
"qed": {
"source": 0.56,
"target": 0.72,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.61,
"target": 0.87,
"change": 0.26
},
"mutagenicity... | 2 | train | seen | CC(C)NC(=O)C1CCCCC1C(=O)[O-] | bbbp+plogp+qed |
mumoinstruct:train:56b9707aff01094c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)N1CCCC(CO)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> O=C(NCc1ccc2ccccc2c1)N1CCCC(CO)C1 </SMILES> | {"source_smiles": "O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)N1CCCC(CO)C1", "properties": {"plogp": {"source": -1.51, "target": 1.19, "change": 2.7}, "qed": {"source": 0.75, "target": 0.92, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.34, "target": 0.99, "change": 0.65}, "mutagenicit... | bbbp+plogp+qed | O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)N1CCCC(CO)C1 | O=C(NCc1ccc2ccccc2c1)N1CCCC(CO)C1 | {
"plogp": {
"source": -1.51,
"target": 1.19,
"change": 2.7
},
"qed": {
"source": 0.75,
"target": 0.92,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.34,
"target": 0.99,
"change": 0.65
},
"mutagenicity": {
... | 2 | train | seen | O=C(NCc1ccc2ccccc2c1)N1CCCC(CO)C1 | bbbp+plogp+qed |
mumoinstruct:train:39a2e028e1f542ba | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)NCCc2cccc(O)c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CCC1CCCC(NC(=O)NCCc2cccc(O)c2)C1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)NCCc2cccc(O)c2)C1", "properties": {"plogp": {"source": -2.27, "target": 1.0, "change": 3.27}, "qed": {"source": 0.63, "target": 0.78, "change": 0.15}, "drd2": {"source": 0.1, "target": 0.05, "change": -0.05}, "bbbp": {"source": 0.5, "target": 0.92, "change": 0.42}, "mutagenicity"... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)NCCc2cccc(O)c2)C1 | CCC1CCCC(NC(=O)NCCc2cccc(O)c2)C1 | {
"plogp": {
"source": -2.27,
"target": 1,
"change": 3.27
},
"qed": {
"source": 0.63,
"target": 0.78,
"change": 0.15
},
"drd2": {
"source": 0.1,
"target": 0.05,
"change": -0.05
},
"bbbp": {
"source": 0.5,
"target": 0.92,
"change": 0.42
},
"mutagenicity":... | 2 | train | seen | CCC1CCCC(NC(=O)NCCc2cccc(O)c2)C1 | bbbp+plogp+qed |
mumoinstruct:train:f3b2d13d5132cea6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4C(C)COCC4C)n3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccc(F)c(C)n3)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4C(C)COCC4C)n3)C2)cc1", "properties": {"plogp": {"source": -0.41, "target": 0.83, "change": 1.24}, "qed": {"source": 0.74, "target": 0.89, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.48, "target": 0.88, "change": 0.4}... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4C(C)COCC4C)n3)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3ccc(F)c(C)n3)C2)cc1 | {
"plogp": {
"source": -0.41,
"target": 0.83,
"change": 1.24
},
"qed": {
"source": 0.74,
"target": 0.89,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.48,
"target": 0.88,
"change": 0.4
},
"mutagenicity"... | 1 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3ccc(F)c(C)n3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:3067844c43a85f50 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCCC(CN2CC(=O)CC2=O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> Cc1ccc([NH+]2CCCC(CN3CC(=O)CC3=O)C2)cc1 </SMILES> | {"source_smiles": "C[NH+]1CCCC(CN2CC(=O)CC2=O)C1", "properties": {"plogp": {"source": -4.78, "target": -2.89, "change": 1.89}, "qed": {"source": 0.58, "target": 0.83, "change": 0.25}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.89, "change": 0.31}, "mutagenicity": {"sourc... | bbbp+plogp+qed | C[NH+]1CCCC(CN2CC(=O)CC2=O)C1 | Cc1ccc([NH+]2CCCC(CN3CC(=O)CC3=O)C2)cc1 | {
"plogp": {
"source": -4.78,
"target": -2.89,
"change": 1.89
},
"qed": {
"source": 0.58,
"target": 0.83,
"change": 0.25
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.89,
"change": 0.31
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc([NH+]2CCCC(CN3CC(=O)CC3=O)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:71547d0b35f2d688 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCC[NH+](CC(C)NC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCC(C)NC(=O)C1CCCCN1S(=O)(=O)c1ccccc1 </SMILES> | {"source_smiles": "CC1CCC[NH+](CC(C)NC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)C1", "properties": {"plogp": {"source": -2.24, "target": 0.49, "change": 2.73}, "qed": {"source": 0.74, "target": 0.9, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.28, "target": 0.9, "change": 0.62}, "mut... | bbbp+plogp+qed | CC1CCC[NH+](CC(C)NC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)C1 | CCC(C)NC(=O)C1CCCCN1S(=O)(=O)c1ccccc1 | {
"plogp": {
"source": -2.24,
"target": 0.49,
"change": 2.73
},
"qed": {
"source": 0.74,
"target": 0.9,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.28,
"target": 0.9,
"change": 0.62
},
"mutagenicity": {
... | 2 | train | seen | CCC(C)NC(=O)C1CCCCN1S(=O)(=O)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:cc8970ca9a5de8e3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nn(C)c(C)c1CC(C)NC(=O)NC1CCC([NH+](C)C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cc1nn(C)c(C)c1CC(C)NC(=O)NC1CC=CCC1 </SMILES> | {"source_smiles": "Cc1nn(C)c(C)c1CC(C)NC(=O)NC1CCC([NH+](C)C)C1", "properties": {"plogp": {"source": -2.86, "target": -0.27, "change": 2.59}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.98, "change": 0.31}, "mutag... | bbbp+plogp+qed | Cc1nn(C)c(C)c1CC(C)NC(=O)NC1CCC([NH+](C)C)C1 | Cc1nn(C)c(C)c1CC(C)NC(=O)NC1CC=CCC1 | {
"plogp": {
"source": -2.86,
"target": -0.27,
"change": 2.59
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.98,
"change": 0.31
},
"mutagenicity... | 1 | train | seen | Cc1nn(C)c(C)c1CC(C)NC(=O)NC1CC=CCC1 | bbbp+plogp+qed |
mumoinstruct:train:37c6f68b9799795e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC", "properties": {"plogp": {"source": -1.34, "target": 0.63, "change": 1.97}, "qed": {"source": 0.73, "target": 0.92, "change": 0.19}, "drd2": {"source": 0.1, "target": 0.14, "change": 0.04}, "bbbp": {"source": 0.22, "target": 0.46, "change": 0.24}, "mut... | bbbp+plogp+qed | CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -1.34,
"target": 0.63,
"change": 1.97
},
"qed": {
"source": 0.73,
"target": 0.92,
"change": 0.19
},
"drd2": {
"source": 0.1,
"target": 0.14,
"change": 0.04
},
"bbbp": {
"source": 0.22,
"target": 0.46,
"change": 0.24
},
"mutagenicit... | 4 | train | seen | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+plogp+qed |
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