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:d81f5e4b28d9c68c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1cc(NC(=O)c2cc[nH]n2)ccc1N1CCC(O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> N#Cc1cc(NC(=O)c2ccsc2)ccc1N1CCC(O)CC1 </SMILES> | {"source_smiles": "N#Cc1cc(NC(=O)c2cc[nH]n2)ccc1N1CCC(O)CC1", "properties": {"plogp": {"source": -0.09, "target": 1.31, "change": 1.4}, "qed": {"source": 0.8, "target": 0.91, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.87, "change": 0.21}, "mutagenicity":... | bbbp+plogp+qed | N#Cc1cc(NC(=O)c2cc[nH]n2)ccc1N1CCC(O)CC1 | N#Cc1cc(NC(=O)c2ccsc2)ccc1N1CCC(O)CC1 | {
"plogp": {
"source": -0.09,
"target": 1.31,
"change": 1.4
},
"qed": {
"source": 0.8,
"target": 0.91,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.87,
"change": 0.21
},
"mutagenicity": {
... | 2 | train | seen | N#Cc1cc(NC(=O)c2ccsc2)ccc1N1CCC(O)CC1 | bbbp+plogp+qed |
mumoinstruct:train:ddcb831fd5925a32 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)Nc1cc(-c2cccc(N3CCCOCC3)n2)nc(-n2nc(C)cc2C)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(=O)Nc1cc(N2CCOCC2)nc(-n2nc(C)cc2C)n1 </SMILES> | {"source_smiles": "CC(=O)Nc1cc(-c2cccc(N3CCCOCC3)n2)nc(-n2nc(C)cc2C)n1", "properties": {"plogp": {"source": -2.8, "target": -0.08, "change": 2.72}, "qed": {"source": 0.71, "target": 0.91, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.91, "change": 0.33}, "mu... | bbbp+plogp+qed | CC(=O)Nc1cc(-c2cccc(N3CCCOCC3)n2)nc(-n2nc(C)cc2C)n1 | CC(=O)Nc1cc(N2CCOCC2)nc(-n2nc(C)cc2C)n1 | {
"plogp": {
"source": -2.8,
"target": -0.08,
"change": 2.72
},
"qed": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.91,
"change": 0.33
},
"mutagenicity": {
... | 1 | train | seen | CC(=O)Nc1cc(N2CCOCC2)nc(-n2nc(C)cc2C)n1 | bbbp+plogp+qed |
mumoinstruct:train:6a7d93fba0442eb2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1CNS(=O)(=O)c1c(C)nc(O)nc1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> COc1ccccc1CNS(=O)(=O)c1c(C)noc1C </SMILES> | {"source_smiles": "COc1ccccc1CNS(=O)(=O)c1c(C)nc(O)nc1O", "properties": {"plogp": {"source": -0.51, "target": 0.91, "change": 1.42}, "qed": {"source": 0.74, "target": 0.91, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.89, "change": 0.2}, "mutagenicity": {"... | bbbp+plogp+qed | COc1ccccc1CNS(=O)(=O)c1c(C)nc(O)nc1O | COc1ccccc1CNS(=O)(=O)c1c(C)noc1C | {
"plogp": {
"source": -0.51,
"target": 0.91,
"change": 1.42
},
"qed": {
"source": 0.74,
"target": 0.91,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.89,
"change": 0.2
},
"mutagenicity": {
... | 1 | train | seen | COc1ccccc1CNS(=O)(=O)c1c(C)noc1C | bbbp+plogp+qed |
mumoinstruct:train:94626dae4ba00d2d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1C(=O)CC(NC(=O)NCC[NH+](C)C2CC2)C1c1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(CCNC(=O)NC1CC(=O)N(C)C1c1ccc(Cl)cc1)S(C)=O </SMILES> | {"source_smiles": "CN1C(=O)CC(NC(=O)NCC[NH+](C)C2CC2)C1c1ccc(Cl)cc1", "properties": {"plogp": {"source": -2.73, "target": -1.22, "change": 1.51}, "qed": {"source": 0.69, "target": 0.79, "change": 0.1}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.6, "target": 0.9, "change": 0.3}, "muta... | bbbp+plogp+qed | CN1C(=O)CC(NC(=O)NCC[NH+](C)C2CC2)C1c1ccc(Cl)cc1 | CC(CCNC(=O)NC1CC(=O)N(C)C1c1ccc(Cl)cc1)S(C)=O | {
"plogp": {
"source": -2.73,
"target": -1.22,
"change": 1.51
},
"qed": {
"source": 0.69,
"target": 0.79,
"change": 0.1
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.6,
"target": 0.9,
"change": 0.3
},
"mutagenicity": ... | 4 | train | seen | CC(CCNC(=O)NC1CC(=O)N(C)C1c1ccc(Cl)cc1)S(C)=O | bbbp+plogp+qed |
mumoinstruct:train:ee1b8f08f1db3766 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(NC(=O)NC1CC[NH+](C2CC2)CC1)c1ccc(C)c(F)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CCC(NC(=O)NC1CC(C)OC(C)C1)c1ccc(C)c(F)c1 </SMILES> | {"source_smiles": "CCC(NC(=O)NC1CC[NH+](C2CC2)CC1)c1ccc(C)c(F)c1", "properties": {"plogp": {"source": -1.12, "target": 0.82, "change": 1.94}, "qed": {"source": 0.76, "target": 0.88, "change": 0.12}, "drd2": {"source": 0.04, "target": 0.01, "change": -0.03}, "bbbp": {"source": 0.72, "target": 0.95, "change": 0.23}, "mut... | bbbp+plogp+qed | CCC(NC(=O)NC1CC[NH+](C2CC2)CC1)c1ccc(C)c(F)c1 | CCC(NC(=O)NC1CC(C)OC(C)C1)c1ccc(C)c(F)c1 | {
"plogp": {
"source": -1.12,
"target": 0.82,
"change": 1.94
},
"qed": {
"source": 0.76,
"target": 0.88,
"change": 0.12
},
"drd2": {
"source": 0.04,
"target": 0.01,
"change": -0.03
},
"bbbp": {
"source": 0.72,
"target": 0.95,
"change": 0.23
},
"mutagenic... | 5 | train | seen | CCC(NC(=O)NC1CC(C)OC(C)C1)c1ccc(C)c(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:55f79449a520f240 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)nc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21", "properties": {"plogp": {"source": -2.2, "target": -0.08, "change": 2.12}, "qed": {"source": 0.71, "target": 0.9, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.07, "change": 0.07}, "bbbp": {"source": 0.13, "target": 0.42, "change": 0.29}, "mutag... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)nc21 | {
"plogp": {
"source": -2.2,
"target": -0.08,
"change": 2.12
},
"qed": {
"source": 0.71,
"target": 0.9,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0.07,
"change": 0.07
},
"bbbp": {
"source": 0.13,
"target": 0.42,
"change": 0.29
},
"mutagenicity":... | 5 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)nc21 | bbbp+plogp+qed |
mumoinstruct:train:f069c1253eb6559c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CO)N1CCN(CC(O)COc2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> OC(COc1ccccc1)CN1CCN(c2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CO)N1CCN(CC(O)COc2ccccc2)CC1", "properties": {"plogp": {"source": -1.04, "target": 1.11, "change": 2.15}, "qed": {"source": 0.74, "target": 0.89, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.17, "change": 0.17}, "bbbp": {"source": 0.72, "target": 0.94, "change": 0.22}, "mutagenicity": {"s... | bbbp+plogp+qed | O=C(CO)N1CCN(CC(O)COc2ccccc2)CC1 | OC(COc1ccccc1)CN1CCN(c2ccccc2)CC1 | {
"plogp": {
"source": -1.04,
"target": 1.11,
"change": 2.15
},
"qed": {
"source": 0.74,
"target": 0.89,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0.17,
"change": 0.17
},
"bbbp": {
"source": 0.72,
"target": 0.94,
"change": 0.22
},
"mutagenicity"... | 4 | train | seen | OC(COc1ccccc1)CN1CCN(c2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:c22536ec72a2fee4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1cc(C(=O)NCC(=O)O)ccc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CC(C)CCNC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1cc(C(=O)NCC(=O)O)ccc1Cl", "properties": {"plogp": {"source": -0.31, "target": 1.04, "change": 1.35}, "qed": {"source": 0.71, "target": 0.87, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.33, "target": 0.66, "change": 0.33}, "mutagenicity": {"... | bbbp+plogp+qed | NS(=O)(=O)c1cc(C(=O)NCC(=O)O)ccc1Cl | CC(C)CCNC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 | {
"plogp": {
"source": -0.31,
"target": 1.04,
"change": 1.35
},
"qed": {
"source": 0.71,
"target": 0.87,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.33,
"target": 0.66,
"change": 0.33
},
"mutagenicity": {
... | 1 | train | seen | CC(C)CCNC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 | bbbp+plogp+qed |
mumoinstruct:train:f254d016655403a6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)CC(=O)NCc1cc[nH+]c(N2CCCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC1CCCC(CC(=O)NCc2cc[nH+]c(N3CCCC3)c2)C1 </SMILES> | {"source_smiles": "CC[NH+](CC)CC(=O)NCc1cc[nH+]c(N2CCCC2)c1", "properties": {"plogp": {"source": -3.29, "target": -0.52, "change": 2.77}, "qed": {"source": 0.72, "target": 0.91, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.59, "target": 0.96, "change": 0.37}, "mutageni... | bbbp+plogp+qed | CC[NH+](CC)CC(=O)NCc1cc[nH+]c(N2CCCC2)c1 | CC1CCCC(CC(=O)NCc2cc[nH+]c(N3CCCC3)c2)C1 | {
"plogp": {
"source": -3.29,
"target": -0.52,
"change": 2.77
},
"qed": {
"source": 0.72,
"target": 0.91,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.59,
"target": 0.96,
"change": 0.37
},
"mutagenicit... | 4 | train | seen | CC1CCCC(CC(=O)NCc2cc[nH+]c(N3CCCC3)c2)C1 | bbbp+plogp+qed |
mumoinstruct:train:36e8c17b871e875b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC(C)CCCN1CCC(C)(c2cccc(O)c2)C(C)C1 </SMILES> | {"source_smiles": "CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1", "properties": {"plogp": {"source": -0.51, "target": 1.52, "change": 2.03}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.07, "target": 0.46, "change": 0.39}, "bbbp": {"source": 0.71, "target": 0.99, "change": 0.28}, "mutagenic... | bbbp+plogp+qed | CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1 | CC(C)CCCN1CCC(C)(c2cccc(O)c2)C(C)C1 | {
"plogp": {
"source": -0.51,
"target": 1.52,
"change": 2.03
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0.07,
"target": 0.46,
"change": 0.39
},
"bbbp": {
"source": 0.71,
"target": 0.99,
"change": 0.28
},
"mutagenici... | 1 | train | seen | CC(C)CCCN1CCC(C)(c2cccc(O)c2)C(C)C1 | bbbp+plogp+qed |
mumoinstruct:train:3eb8dc6310189030 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)C(C#N)N1CCN(C(=O)C[NH+]2CCCC2CO)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC(C)C(C#N)N1CCN(C(=O)C[NH+]2CCCC2C2CCCC2)CC1 </SMILES> | {"source_smiles": "CC(C)C(C#N)N1CCN(C(=O)C[NH+]2CCCC2CO)CC1", "properties": {"plogp": {"source": -4.55, "target": -2.77, "change": 1.78}, "qed": {"source": 0.66, "target": 0.8, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.2, "target": 0.73, "change": 0.53}, "mutagenicit... | bbbp+plogp+qed | CC(C)C(C#N)N1CCN(C(=O)C[NH+]2CCCC2CO)CC1 | CC(C)C(C#N)N1CCN(C(=O)C[NH+]2CCCC2C2CCCC2)CC1 | {
"plogp": {
"source": -4.55,
"target": -2.77,
"change": 1.78
},
"qed": {
"source": 0.66,
"target": 0.8,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.2,
"target": 0.73,
"change": 0.53
},
"mutagenicity":... | 5 | train | seen | CC(C)C(C#N)N1CCN(C(=O)C[NH+]2CCCC2C2CCCC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:ddf7bcbe74f8484c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(OS(C)(=O)=O)cc1)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(Cl)c(Cl)c1)CC2 </SMILES> | {"source_smiles": "COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(OS(C)(=O)=O)cc1)CC2", "properties": {"plogp": {"source": -2.7, "target": -1.17, "change": 1.53}, "qed": {"source": 0.45, "target": 0.55, "change": 0.1}, "drd2": {"source": 0.01, "target": 0.77, "change": 0.76}, "bbbp": {"source": 0.68, "target": 0.9, "change": 0.... | bbbp+plogp+qed | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(OS(C)(=O)=O)cc1)CC2 | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(Cl)c(Cl)c1)CC2 | {
"plogp": {
"source": -2.7,
"target": -1.17,
"change": 1.53
},
"qed": {
"source": 0.45,
"target": 0.55,
"change": 0.1
},
"drd2": {
"source": 0.01,
"target": 0.77,
"change": 0.76
},
"bbbp": {
"source": 0.68,
"target": 0.9,
"change": 0.22
},
"mutagenicity... | 4 | train | seen | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(Cl)c(Cl)c1)CC2 | bbbp+plogp+qed |
mumoinstruct:train:621b2d13ca30ee7d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C(=O)NC2CCC[NH+](C3CC[NH+](C)CC3)C2)nn1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCC(C)[NH+]1CCCC(NC(=O)c2cc(C)n(C)n2)C1 </SMILES> | {"source_smiles": "Cc1cc(C(=O)NC2CCC[NH+](C3CC[NH+](C)CC3)C2)nn1C", "properties": {"plogp": {"source": -5.55, "target": -3.22, "change": 2.33}, "qed": {"source": 0.61, "target": 0.83, "change": 0.22}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.2, "target": 0.65, "change": 0.45}, "mut... | bbbp+plogp+qed | Cc1cc(C(=O)NC2CCC[NH+](C3CC[NH+](C)CC3)C2)nn1C | CCC(C)[NH+]1CCCC(NC(=O)c2cc(C)n(C)n2)C1 | {
"plogp": {
"source": -5.55,
"target": -3.22,
"change": 2.33
},
"qed": {
"source": 0.61,
"target": 0.83,
"change": 0.22
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.2,
"target": 0.65,
"change": 0.45
},
"mutagenicity... | 0 | train | seen | CCC(C)[NH+]1CCCC(NC(=O)c2cc(C)n(C)n2)C1 | bbbp+plogp+qed |
mumoinstruct:train:99b7d7a293b57125 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1NS(N)(=O)=O)CCC1C2CCC2(C)C(O)CCC12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> COc1cc2c(cc1N(C)C)CCC1C2CCC2(C)C(O)CCC12 </SMILES> | {"source_smiles": "COc1cc2c(cc1NS(N)(=O)=O)CCC1C2CCC2(C)C(O)CCC12", "properties": {"plogp": {"source": -0.75, "target": 0.38, "change": 1.13}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.08, "change": 0.07}, "bbbp": {"source": 0.73, "target": 0.97, "change": 0.24}, "mut... | bbbp+plogp+qed | COc1cc2c(cc1NS(N)(=O)=O)CCC1C2CCC2(C)C(O)CCC12 | COc1cc2c(cc1N(C)C)CCC1C2CCC2(C)C(O)CCC12 | {
"plogp": {
"source": -0.75,
"target": 0.38,
"change": 1.13
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.08,
"change": 0.07
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagenici... | 5 | train | seen | COc1cc2c(cc1N(C)C)CCC1C2CCC2(C)C(O)CCC12 | bbbp+plogp+qed |
mumoinstruct:train:7319ffc4b286a829 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CC5CCC(C4)O5)n3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CCc1cccc(N2CCC(Oc3ccc(C(C)NC(C)=O)cc3)C2)n1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CC5CCC(C4)O5)n3)C2)cc1", "properties": {"plogp": {"source": -1.36, "target": 0.98, "change": 2.34}, "qed": {"source": 0.74, "target": 0.86, "change": 0.12}, "drd2": {"source": 0.04, "target": 0.0, "change": -0.04}, "bbbp": {"source": 0.58, "target": 0.86, "change": 0.... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CC5CCC(C4)O5)n3)C2)cc1 | CCc1cccc(N2CCC(Oc3ccc(C(C)NC(C)=O)cc3)C2)n1 | {
"plogp": {
"source": -1.36,
"target": 0.98,
"change": 2.34
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0.04,
"target": 0,
"change": -0.04
},
"bbbp": {
"source": 0.58,
"target": 0.86,
"change": 0.28
},
"mutagenicity... | 5 | train | seen | CCc1cccc(N2CCC(Oc3ccc(C(C)NC(C)=O)cc3)C2)n1 | bbbp+plogp+qed |
mumoinstruct:train:013123326d3ec445 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C)CC(=O)c2cc(C(=O)O)c(O)nc2C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CC1(C)CC(=O)c2cc(C(=O)Nc3ccccc3)c(O)nc2C1 </SMILES> | {"source_smiles": "CC1(C)CC(=O)c2cc(C(=O)O)c(O)nc2C1", "properties": {"plogp": {"source": -0.07, "target": 1.46, "change": 1.53}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.88, "change": 0.37}, "mutagenicity": {"so... | bbbp+plogp+qed | CC1(C)CC(=O)c2cc(C(=O)O)c(O)nc2C1 | CC1(C)CC(=O)c2cc(C(=O)Nc3ccccc3)c(O)nc2C1 | {
"plogp": {
"source": -0.07,
"target": 1.46,
"change": 1.53
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.88,
"change": 0.37
},
"mutagenicity": {
... | 2 | train | seen | CC1(C)CC(=O)c2cc(C(=O)Nc3ccccc3)c(O)nc2C1 | bbbp+plogp+qed |
mumoinstruct:train:6a804cbaea1785cd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(CN2CC(C(=O)NCCC[NH+]3CCCCCC3)CC2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> Cc1ccc(CN2CC(C(=O)NCCC3=CCCCC3)CC2=O)cc1 </SMILES> | {"source_smiles": "Cc1ccc(CN2CC(C(=O)NCCC[NH+]3CCCCCC3)CC2=O)cc1", "properties": {"plogp": {"source": -4.83, "target": 1.26, "change": 6.09}, "qed": {"source": 0.71, "target": 0.81, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.19, "target": 0.96, "change": 0.77}, "mutageni... | bbbp+plogp+qed | Cc1ccc(CN2CC(C(=O)NCCC[NH+]3CCCCCC3)CC2=O)cc1 | Cc1ccc(CN2CC(C(=O)NCCC3=CCCCC3)CC2=O)cc1 | {
"plogp": {
"source": -4.83,
"target": 1.26,
"change": 6.09
},
"qed": {
"source": 0.71,
"target": 0.81,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.19,
"target": 0.96,
"change": 0.77
},
"mutagenicity": {
... | 1 | train | seen | Cc1ccc(CN2CC(C(=O)NCCC3=CCCCC3)CC2=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:eb0e3c74fbc13ca9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH2+]C1(C(=O)[O-])CCCC1CCn1cc(C)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> C[NH2+]C1(C(=O)Nc2cccc(C)c2)CCCC1CCn1cc(C)cn1 </SMILES> | {"source_smiles": "C[NH2+]C1(C(=O)[O-])CCCC1CCn1cc(C)cn1", "properties": {"plogp": {"source": -4.2, "target": -1.03, "change": 3.17}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.42, "target": 0.94, "change": 0.52}, "mutagenicity... | bbbp+plogp+qed | C[NH2+]C1(C(=O)[O-])CCCC1CCn1cc(C)cn1 | C[NH2+]C1(C(=O)Nc2cccc(C)c2)CCCC1CCn1cc(C)cn1 | {
"plogp": {
"source": -4.2,
"target": -1.03,
"change": 3.17
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.42,
"target": 0.94,
"change": 0.52
},
"mutagenicity... | 1 | train | seen | C[NH2+]C1(C(=O)Nc2cccc(C)c2)CCCC1CCn1cc(C)cn1 | bbbp+plogp+qed |
mumoinstruct:train:ba90ee7458bf8ddd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cc(COc2ccc3c(c2)OCO3)[nH]n1)N1CC=CC1CO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> O=C(c1cc(COc2ccc3c(c2)OCO3)[nH]n1)N1CCSCC1 </SMILES> | {"source_smiles": "O=C(c1cc(COc2ccc3c(c2)OCO3)[nH]n1)N1CC=CC1CO", "properties": {"plogp": {"source": -1.12, "target": 0.37, "change": 1.49}, "qed": {"source": 0.79, "target": 0.91, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.89, "change": 0.31}, "mutageni... | bbbp+plogp+qed | O=C(c1cc(COc2ccc3c(c2)OCO3)[nH]n1)N1CC=CC1CO | O=C(c1cc(COc2ccc3c(c2)OCO3)[nH]n1)N1CCSCC1 | {
"plogp": {
"source": -1.12,
"target": 0.37,
"change": 1.49
},
"qed": {
"source": 0.79,
"target": 0.91,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.89,
"change": 0.31
},
"mutagenicity": {
... | 2 | train | seen | O=C(c1cc(COc2ccc3c(c2)OCO3)[nH]n1)N1CCSCC1 | bbbp+plogp+qed |
mumoinstruct:train:9b673d8a8d4a3188 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc3c(c2)CCN(C(=O)Cc2ccccc2)CC3)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CC(=O)NCC1CN(c2ccc3c(c2)CCC3)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc3c(c2)CCN(C(=O)Cc2ccccc2)CC3)C(=O)O1", "properties": {"plogp": {"source": -3.09, "target": 0.02, "change": 3.11}, "qed": {"source": 0.8, "target": 0.91, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.71, "target": 0.99, "change": 0.28}... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc3c(c2)CCN(C(=O)Cc2ccccc2)CC3)C(=O)O1 | CC(=O)NCC1CN(c2ccc3c(c2)CCC3)C(=O)O1 | {
"plogp": {
"source": -3.09,
"target": 0.02,
"change": 3.11
},
"qed": {
"source": 0.8,
"target": 0.91,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.71,
"target": 0.99,
"change": 0.28
},
"mutagenicity":... | 1 | train | seen | CC(=O)NCC1CN(c2ccc3c(c2)CCC3)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:e328345f5982a7e5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CNC(=O)C(=O)Nc1ccccc1C[NH+]1CCCC1)NC1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC1CCC(NC(=O)C(=O)Nc2ccccc2C[NH+]2CCCC2)CC1 </SMILES> | {"source_smiles": "O=C(CNC(=O)C(=O)Nc1ccccc1C[NH+]1CCCC1)NC1CC1", "properties": {"plogp": {"source": -2.4, "target": -0.82, "change": 1.58}, "qed": {"source": 0.51, "target": 0.73, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.48, "target": 0.72, "change": 0.24}, "mutage... | bbbp+plogp+qed | O=C(CNC(=O)C(=O)Nc1ccccc1C[NH+]1CCCC1)NC1CC1 | CC1CCC(NC(=O)C(=O)Nc2ccccc2C[NH+]2CCCC2)CC1 | {
"plogp": {
"source": -2.4,
"target": -0.82,
"change": 1.58
},
"qed": {
"source": 0.51,
"target": 0.73,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.48,
"target": 0.72,
"change": 0.24
},
"mutagenicity"... | 2 | train | seen | CC1CCC(NC(=O)C(=O)Nc2ccccc2C[NH+]2CCCC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:88db6d7b317262ed | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)NN(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) a... | <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C </SMILES> | {"source_smiles": "COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)NN(C)C", "properties": {"plogp": {"source": 0.09, "target": 1.44, "change": 1.35}, "qed": {"source": 0.28, "target": 0.41, "change": 0.13}, "drd2": {"source": 0.05, "target": 0.34, "change": 0.29}, "bbbp": {"source": 0.42, "target": 0.7... | bbbp+plogp+qed | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)NN(C)C | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | {
"plogp": {
"source": 0.09,
"target": 1.44,
"change": 1.35
},
"qed": {
"source": 0.28,
"target": 0.41,
"change": 0.13
},
"drd2": {
"source": 0.05,
"target": 0.34,
"change": 0.29
},
"bbbp": {
"source": 0.42,
"target": 0.78,
"change": 0.36
},
"mutagenicit... | 4 | train | seen | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | bbbp+plogp+qed |
mumoinstruct:train:8bed591242726d87 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCCC(NC(=O)c2csc(C#CCO)c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CC1CCC(NC(=O)c2csc(C#CCO)c2)CC1C </SMILES> | {"source_smiles": "C[NH+]1CCCC(NC(=O)c2csc(C#CCO)c2)C1", "properties": {"plogp": {"source": -3.85, "target": -0.49, "change": 3.36}, "qed": {"source": 0.64, "target": 0.82, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.18, "target": 0.77, "change": 0.59}, "mutagenicity":... | bbbp+plogp+qed | C[NH+]1CCCC(NC(=O)c2csc(C#CCO)c2)C1 | CC1CCC(NC(=O)c2csc(C#CCO)c2)CC1C | {
"plogp": {
"source": -3.85,
"target": -0.49,
"change": 3.36
},
"qed": {
"source": 0.64,
"target": 0.82,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.18,
"target": 0.77,
"change": 0.59
},
"mutagenicity... | 4 | train | seen | CC1CCC(NC(=O)c2csc(C#CCO)c2)CC1C | bbbp+plogp+qed |
mumoinstruct:train:695d554f1a8a1533 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1C(=O)CC(c2ccccc2)C1C(O)c1ccc(S(=O)(=O)N2CCOCC2)s1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> Cc1ccc(C(O)C2C(c3ccccc3)CC(=O)N2C)s1 </SMILES> | {"source_smiles": "CN1C(=O)CC(c2ccccc2)C1C(O)c1ccc(S(=O)(=O)N2CCOCC2)s1", "properties": {"plogp": {"source": -0.97, "target": 0.13, "change": 1.1}, "qed": {"source": 0.77, "target": 0.95, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.42, "target": 0.93, "change": 0.51}, "m... | bbbp+plogp+qed | CN1C(=O)CC(c2ccccc2)C1C(O)c1ccc(S(=O)(=O)N2CCOCC2)s1 | Cc1ccc(C(O)C2C(c3ccccc3)CC(=O)N2C)s1 | {
"plogp": {
"source": -0.97,
"target": 0.13,
"change": 1.1
},
"qed": {
"source": 0.77,
"target": 0.95,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.42,
"target": 0.93,
"change": 0.51
},
"mutagenicity": {
... | 2 | train | seen | Cc1ccc(C(O)C2C(c3ccccc3)CC(=O)N2C)s1 | bbbp+plogp+qed |
mumoinstruct:train:6b5060b5e3f5bfd1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC[NH+]1CCN(c2ccccc2C[NH+]2CCCC(Cn3ccnn3)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Fc1cccc(N2CCCC2)c1C[NH+]1CCCC(Cn2ccnn2)C1 </SMILES> | {"source_smiles": "CCC[NH+]1CCN(c2ccccc2C[NH+]2CCCC(Cn3ccnn3)C2)CC1", "properties": {"plogp": {"source": -4.18, "target": -1.94, "change": 2.24}, "qed": {"source": 0.7, "target": 0.89, "change": 0.19}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.57, "target": 0.78, "change": 0.21}, "... | bbbp+plogp+qed | CCC[NH+]1CCN(c2ccccc2C[NH+]2CCCC(Cn3ccnn3)C2)CC1 | Fc1cccc(N2CCCC2)c1C[NH+]1CCCC(Cn2ccnn2)C1 | {
"plogp": {
"source": -4.18,
"target": -1.94,
"change": 2.24
},
"qed": {
"source": 0.7,
"target": 0.89,
"change": 0.19
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.57,
"target": 0.78,
"change": 0.21
},
"mutagenic... | 2 | train | seen | Fc1cccc(N2CCCC2)c1C[NH+]1CCCC(Cn2ccnn2)C1 | bbbp+plogp+qed |
mumoinstruct:train:a6289854f7b97f88 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCCN1CCOCC1)c1ccc(O)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> O=C(NCCCN1CCOCC1)c1ccc2ccccc2c1 </SMILES> | {"source_smiles": "O=C(NCCCN1CCOCC1)c1ccc(O)nc1", "properties": {"plogp": {"source": -0.41, "target": 1.59, "change": 2.0}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.99, "change": 0.3}, "mutagenicity": {"source"... | bbbp+plogp+qed | O=C(NCCCN1CCOCC1)c1ccc(O)nc1 | O=C(NCCCN1CCOCC1)c1ccc2ccccc2c1 | {
"plogp": {
"source": -0.41,
"target": 1.59,
"change": 2
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.99,
"change": 0.3
},
"mutagenicity": {
... | 5 | train | seen | O=C(NCCCN1CCOCC1)c1ccc2ccccc2c1 | bbbp+plogp+qed |
mumoinstruct:train:957e09d2e8693782 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC1CCN(c2ncnc(N3CCC(Oc4ccc(C(C)NC(C)=O)cc4)C3)c2F)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccc(C4CC4)cn3)C2)cc1 </SMILES> | {"source_smiles": "COC1CCN(c2ncnc(N3CCC(Oc4ccc(C(C)NC(C)=O)cc4)C3)c2F)C1", "properties": {"plogp": {"source": -0.32, "target": 1.17, "change": 1.49}, "qed": {"source": 0.7, "target": 0.85, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.56, "target": 0.92, "change": 0.36... | bbbp+plogp+qed | COC1CCN(c2ncnc(N3CCC(Oc4ccc(C(C)NC(C)=O)cc4)C3)c2F)C1 | CC(=O)NC(C)c1ccc(OC2CCN(c3ccc(C4CC4)cn3)C2)cc1 | {
"plogp": {
"source": -0.32,
"target": 1.17,
"change": 1.49
},
"qed": {
"source": 0.7,
"target": 0.85,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.56,
"target": 0.92,
"change": 0.36
},
"mutagenici... | 5 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3ccc(C4CC4)cn3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:17c8400073cbdfd8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccccc1C(NC(=O)NCCN1CCC([NH+](C)C)CC1)C(C)(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1ccccc1C(NC(=O)NCCN1CCCCC1)C(C)(C)C </SMILES> | {"source_smiles": "Cc1ccccc1C(NC(=O)NCCN1CCC([NH+](C)C)CC1)C(C)(C)C", "properties": {"plogp": {"source": -0.89, "target": 1.61, "change": 2.5}, "qed": {"source": 0.71, "target": 0.86, "change": 0.15}, "drd2": {"source": 0.04, "target": 0.07, "change": 0.03}, "bbbp": {"source": 0.61, "target": 0.97, "change": 0.36}, "mu... | bbbp+plogp+qed | Cc1ccccc1C(NC(=O)NCCN1CCC([NH+](C)C)CC1)C(C)(C)C | Cc1ccccc1C(NC(=O)NCCN1CCCCC1)C(C)(C)C | {
"plogp": {
"source": -0.89,
"target": 1.61,
"change": 2.5
},
"qed": {
"source": 0.71,
"target": 0.86,
"change": 0.15
},
"drd2": {
"source": 0.04,
"target": 0.07,
"change": 0.03
},
"bbbp": {
"source": 0.61,
"target": 0.97,
"change": 0.36
},
"mutagenicit... | 4 | train | seen | Cc1ccccc1C(NC(=O)NCCN1CCCCC1)C(C)(C)C | bbbp+plogp+qed |
mumoinstruct:train:95f5e22a02fc311e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCCn1ccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> O=C(NCCCn1ccnc1)c1ccc(Br)cc1 </SMILES> | {"source_smiles": "O=C(NCCCn1ccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1", "properties": {"plogp": {"source": 0.06, "target": 1.56, "change": 1.5}, "qed": {"source": 0.72, "target": 0.86, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.52, "target": 0.83, "change": 0.31}, "mutagenicit... | bbbp+plogp+qed | O=C(NCCCn1ccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | O=C(NCCCn1ccnc1)c1ccc(Br)cc1 | {
"plogp": {
"source": 0.06,
"target": 1.56,
"change": 1.5
},
"qed": {
"source": 0.72,
"target": 0.86,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.52,
"target": 0.83,
"change": 0.31
},
"mutagenicity": {
... | 1 | train | seen | O=C(NCCCn1ccnc1)c1ccc(Br)cc1 | bbbp+plogp+qed |
mumoinstruct:train:79aef4f79b393fc3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1nc(NCCO)nc(Nc2ccccc2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> N#Cc1nc(NCC2CC2)nc(Nc2ccccc2)n1 </SMILES> | {"source_smiles": "N#Cc1nc(NCCO)nc(Nc2ccccc2)n1", "properties": {"plogp": {"source": -0.09, "target": 0.91, "change": 1.0}, "qed": {"source": 0.73, "target": 0.86, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.92, "change": 0.32}, "mutagenicity": {"source": ... | bbbp+plogp+qed | N#Cc1nc(NCCO)nc(Nc2ccccc2)n1 | N#Cc1nc(NCC2CC2)nc(Nc2ccccc2)n1 | {
"plogp": {
"source": -0.09,
"target": 0.91,
"change": 1
},
"qed": {
"source": 0.73,
"target": 0.86,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.92,
"change": 0.32
},
"mutagenicity": {
"s... | 5 | train | seen | N#Cc1nc(NCC2CC2)nc(Nc2ccccc2)n1 | bbbp+plogp+qed |
mumoinstruct:train:8ec9f0024bc913d3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)C1CC[NH+](C2CCC(C)(C)C2O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CN(c1cc(F)cc(F)c1)C1CC[NH+](C2CCC(C)(C)C2O)CC1 </SMILES> | {"source_smiles": "CN(C)C1CC[NH+](C2CCC(C)(C)C2O)CC1", "properties": {"plogp": {"source": -3.83, "target": -2.06, "change": 1.77}, "qed": {"source": 0.72, "target": 0.88, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.12, "change": 0.11}, "bbbp": {"source": 0.51, "target": 0.81, "change": 0.3}, "mutagenicity": {... | bbbp+plogp+qed | CN(C)C1CC[NH+](C2CCC(C)(C)C2O)CC1 | CN(c1cc(F)cc(F)c1)C1CC[NH+](C2CCC(C)(C)C2O)CC1 | {
"plogp": {
"source": -3.83,
"target": -2.06,
"change": 1.77
},
"qed": {
"source": 0.72,
"target": 0.88,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.12,
"change": 0.11
},
"bbbp": {
"source": 0.51,
"target": 0.81,
"change": 0.3
},
"mutagenici... | 0 | train | seen | CN(c1cc(F)cc(F)c1)C1CC[NH+](C2CCC(C)(C)C2O)CC1 | bbbp+plogp+qed |
mumoinstruct:train:958fb4d436bb5094 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1ccc(S(=O)(=O)NC(=O)NCc2ccc(F)cc2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1", "properties": {"plogp": {"source": 0.37, "target": 1.63, "change": 1.26}, "qed": {"source": 0.7, "target": 0.91, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.66, "change": 0.28}, "mutage... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1 | Cc1ccc(S(=O)(=O)NC(=O)NCc2ccc(F)cc2)cc1 | {
"plogp": {
"source": 0.37,
"target": 1.63,
"change": 1.26
},
"qed": {
"source": 0.7,
"target": 0.91,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.66,
"change": 0.28
},
"mutagenicity": {
... | 2 | train | seen | Cc1ccc(S(=O)(=O)NC(=O)NCc2ccc(F)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:eca0b06d76715bbe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC1=NS(=O)(=O)c2ccccc21)C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CC(NC1=NS(=O)(=O)c2ccccc21)c1ccccc1 </SMILES> | {"source_smiles": "CC(NC1=NS(=O)(=O)c2ccccc21)C(=O)[O-]", "properties": {"plogp": {"source": -2.67, "target": 0.78, "change": 3.45}, "qed": {"source": 0.72, "target": 0.92, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.77, "change": 0.42}, "mutagenicity": {"... | bbbp+plogp+qed | CC(NC1=NS(=O)(=O)c2ccccc21)C(=O)[O-] | CC(NC1=NS(=O)(=O)c2ccccc21)c1ccccc1 | {
"plogp": {
"source": -2.67,
"target": 0.78,
"change": 3.45
},
"qed": {
"source": 0.72,
"target": 0.92,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.77,
"change": 0.42
},
"mutagenicity": {
... | 4 | train | seen | CC(NC1=NS(=O)(=O)c2ccccc21)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:ef4eeea559fd0a6d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)c1ccc(NC(=O)C(=O)NC2CCC([NH+](C)C)C2)cc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> C[NH+](C)C1CCC(NC(=O)C(=O)Nc2ccc(N3CCCCC3)c(Cl)c2)C1 </SMILES> | {"source_smiles": "CNC(=O)c1ccc(NC(=O)C(=O)NC2CCC([NH+](C)C)C2)cc1Cl", "properties": {"plogp": {"source": -2.56, "target": -1.34, "change": 1.22}, "qed": {"source": 0.56, "target": 0.68, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.43, "target": 0.63, "change": 0.2}, "mut... | bbbp+plogp+qed | CNC(=O)c1ccc(NC(=O)C(=O)NC2CCC([NH+](C)C)C2)cc1Cl | C[NH+](C)C1CCC(NC(=O)C(=O)Nc2ccc(N3CCCCC3)c(Cl)c2)C1 | {
"plogp": {
"source": -2.56,
"target": -1.34,
"change": 1.22
},
"qed": {
"source": 0.56,
"target": 0.68,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.43,
"target": 0.63,
"change": 0.2
},
"mutagenicity": {
... | 4 | train | seen | C[NH+](C)C1CCC(NC(=O)C(=O)Nc2ccc(N3CCCCC3)c(Cl)c2)C1 | bbbp+plogp+qed |
mumoinstruct:train:9319c2175e656185 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1[nH]c2ccnn2c(=O)c1CC(=O)N1CC(C)C([NH+](C)C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1[nH]c2ccnn2c(=O)c1CC(=O)N1CC(C)CCC1C </SMILES> | {"source_smiles": "Cc1[nH]c2ccnn2c(=O)c1CC(=O)N1CC(C)C([NH+](C)C)C1", "properties": {"plogp": {"source": -4.21, "target": -1.23, "change": 2.98}, "qed": {"source": 0.75, "target": 0.91, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.21, "target": 0.95, "change": 0.74}, "... | bbbp+plogp+qed | Cc1[nH]c2ccnn2c(=O)c1CC(=O)N1CC(C)C([NH+](C)C)C1 | Cc1[nH]c2ccnn2c(=O)c1CC(=O)N1CC(C)CCC1C | {
"plogp": {
"source": -4.21,
"target": -1.23,
"change": 2.98
},
"qed": {
"source": 0.75,
"target": 0.91,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.21,
"target": 0.95,
"change": 0.74
},
"mutagenicit... | 4 | train | seen | Cc1[nH]c2ccnn2c(=O)c1CC(=O)N1CC(C)CCC1C | bbbp+plogp+qed |
mumoinstruct:train:9acd0351f5cf9cfc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCc1cccc(C=NNC([O-])=C[N+](=O)[O-])c1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> C=CCc1cccc(C=NNC(N)=O)c1O </SMILES> | {"source_smiles": "C=CCc1cccc(C=NNC([O-])=C[N+](=O)[O-])c1O", "properties": {"plogp": {"source": -1.59, "target": -0.13, "change": 1.46}, "qed": {"source": 0.25, "target": 0.4, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.92, "change": 0.35}, "mutagenicity... | bbbp+plogp+qed | C=CCc1cccc(C=NNC([O-])=C[N+](=O)[O-])c1O | C=CCc1cccc(C=NNC(N)=O)c1O | {
"plogp": {
"source": -1.59,
"target": -0.13,
"change": 1.46
},
"qed": {
"source": 0.25,
"target": 0.4,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.92,
"change": 0.35
},
"mutagenicity": {
... | 2 | train | seen | C=CCc1cccc(C=NNC(N)=O)c1O | bbbp+plogp+qed |
mumoinstruct:train:585cd5ac723d88ff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1ccc(S(=O)(=O)Nc2ccccc2S(N)(=O)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 </SMILES> | {"source_smiles": "Nc1ccc(S(=O)(=O)Nc2ccccc2S(N)(=O)=O)cc1", "properties": {"plogp": {"source": 0.28, "target": 2.03, "change": 1.75}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.36, "target": 0.71, "change": 0.35}, "mutagenicity":... | bbbp+plogp+qed | Nc1ccc(S(=O)(=O)Nc2ccccc2S(N)(=O)=O)cc1 | Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 | {
"plogp": {
"source": 0.28,
"target": 2.03,
"change": 1.75
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.36,
"target": 0.71,
"change": 0.35
},
"mutagenicity": {
... | 5 | train | seen | Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:3edcfe33d6be4b8d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(F)(F)F </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CC(C)(C)c1ccc(NC(=O)C(C)(O)C(F)(F)F)cc1 </SMILES> | {"source_smiles": "CC(O)(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(F)(F)F", "properties": {"plogp": {"source": -0.61, "target": 1.29, "change": 1.9}, "qed": {"source": 0.76, "target": 0.88, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.96, "change": 0.41}, "mutagenicity... | bbbp+plogp+qed | CC(O)(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(F)(F)F | CC(C)(C)c1ccc(NC(=O)C(C)(O)C(F)(F)F)cc1 | {
"plogp": {
"source": -0.61,
"target": 1.29,
"change": 1.9
},
"qed": {
"source": 0.76,
"target": 0.88,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.96,
"change": 0.41
},
"mutagenicity": {
... | 1 | train | seen | CC(C)(C)c1ccc(NC(=O)C(C)(O)C(F)(F)F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:479f98313731fb32 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Oc1ccccc1F)C(=O)NNC(=O)NCC(C)(C)[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC(Oc1ccccc1F)C(=O)NNC(=O)NCc1cscn1 </SMILES> | {"source_smiles": "CC(Oc1ccccc1F)C(=O)NNC(=O)NCC(C)(C)[NH+](C)C", "properties": {"plogp": {"source": -2.22, "target": -0.14, "change": 2.08}, "qed": {"source": 0.54, "target": 0.72, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.45, "target": 0.88, "change": 0.43}, "mutagen... | bbbp+plogp+qed | CC(Oc1ccccc1F)C(=O)NNC(=O)NCC(C)(C)[NH+](C)C | CC(Oc1ccccc1F)C(=O)NNC(=O)NCc1cscn1 | {
"plogp": {
"source": -2.22,
"target": -0.14,
"change": 2.08
},
"qed": {
"source": 0.54,
"target": 0.72,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.45,
"target": 0.88,
"change": 0.43
},
"mutagenicity": {
... | 0 | train | seen | CC(Oc1ccccc1F)C(=O)NNC(=O)NCc1cscn1 | bbbp+plogp+qed |
mumoinstruct:train:b80e4ccd49be1e19 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)C1CCCCN1C(=O)C1CC[NH2+]C1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CNC(=O)C1CCCCN1C(=O)C1CCOC1C </SMILES> | {"source_smiles": "CNC(=O)C1CCCCN1C(=O)C1CC[NH2+]C1C", "properties": {"plogp": {"source": -3.61, "target": -1.6, "change": 2.01}, "qed": {"source": 0.67, "target": 0.78, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.96, "change": 0.48}, "mutagenicity": {"so... | bbbp+plogp+qed | CNC(=O)C1CCCCN1C(=O)C1CC[NH2+]C1C | CNC(=O)C1CCCCN1C(=O)C1CCOC1C | {
"plogp": {
"source": -3.61,
"target": -1.6,
"change": 2.01
},
"qed": {
"source": 0.67,
"target": 0.78,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.96,
"change": 0.48
},
"mutagenicity": {
... | 0 | train | seen | CNC(=O)C1CCCCN1C(=O)C1CCOC1C | bbbp+plogp+qed |
mumoinstruct:train:72cc223d833a6fb6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(-c3nnc(C[S+](C)[O-])s3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CC(=O)NCC1CN(c2ccc(-c3nnc(CF)s3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(-c3nnc(C[S+](C)[O-])s3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.39, "target": -0.15, "change": 1.24}, "qed": {"source": 0.72, "target": 0.88, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.87, "change": 0.2... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(-c3nnc(C[S+](C)[O-])s3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-c3nnc(CF)s3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.39,
"target": -0.15,
"change": 1.24
},
"qed": {
"source": 0.72,
"target": 0.88,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.87,
"change": 0.29
},
"mutagenicity": {
... | 0 | train | seen | CC(=O)NCC1CN(c2ccc(-c3nnc(CF)s3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:6e59b80614678aa5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC(=O)N4CC(O)C4)CC3)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(C)=O)CC3)cc12 </SMILES> | {"source_smiles": "COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC(=O)N4CC(O)C4)CC3)cc12", "properties": {"plogp": {"source": 0.6, "target": 1.75, "change": 1.15}, "qed": {"source": 0.64, "target": 0.76, "change": 0.12}, "drd2": {"source": 0.7, "target": 0.02, "change": -0.68}, "bbbp": {"source": 0.56, "target": 0.89, "change": 0... | bbbp+plogp+qed | COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC(=O)N4CC(O)C4)CC3)cc12 | COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(C)=O)CC3)cc12 | {
"plogp": {
"source": 0.6,
"target": 1.75,
"change": 1.15
},
"qed": {
"source": 0.64,
"target": 0.76,
"change": 0.12
},
"drd2": {
"source": 0.7,
"target": 0.02,
"change": -0.68
},
"bbbp": {
"source": 0.56,
"target": 0.89,
"change": 0.33
},
"mutagenicity... | 5 | train | seen | COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(C)=O)CC3)cc12 | bbbp+plogp+qed |
mumoinstruct:train:0743b67e9931fd1d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1nccnc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccnc1 </SMILES> | {"source_smiles": "O=C(O)c1nccnc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1", "properties": {"plogp": {"source": -0.22, "target": 0.82, "change": 1.04}, "qed": {"source": 0.75, "target": 0.9, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.31, "target": 0.82, "change": 0.51}, "mutage... | bbbp+plogp+qed | O=C(O)c1nccnc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 | O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccnc1 | {
"plogp": {
"source": -0.22,
"target": 0.82,
"change": 1.04
},
"qed": {
"source": 0.75,
"target": 0.9,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.31,
"target": 0.82,
"change": 0.51
},
"mutagenicity": {
... | 0 | train | seen | O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccnc1 | bbbp+plogp+qed |
mumoinstruct:train:2d138a4133abcbcf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]CC(O)CN1CCN(c2ccccc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> O=C1CCCN1CC(O)CN1CCN(c2ccccc2F)CC1 </SMILES> | {"source_smiles": "[NH3+]CC(O)CN1CCN(c2ccccc2F)CC1", "properties": {"plogp": {"source": -1.75, "target": -0.34, "change": 1.41}, "qed": {"source": 0.77, "target": 0.88, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.02, "change": 0.02}, "bbbp": {"source": 0.63, "target": 0.93, "change": 0.3}, "mutagenicity": {"so... | bbbp+plogp+qed | [NH3+]CC(O)CN1CCN(c2ccccc2F)CC1 | O=C1CCCN1CC(O)CN1CCN(c2ccccc2F)CC1 | {
"plogp": {
"source": -1.75,
"target": -0.34,
"change": 1.41
},
"qed": {
"source": 0.77,
"target": 0.88,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.02,
"change": 0.02
},
"bbbp": {
"source": 0.63,
"target": 0.93,
"change": 0.3
},
"mutagenicity"... | 1 | train | seen | O=C1CCCN1CC(O)CN1CCN(c2ccccc2F)CC1 | bbbp+plogp+qed |
mumoinstruct:train:68280ddc36125c49 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCCc2cc(NC(=O)c3ccc(-n4ccnn4)cc3)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CC(=O)N1CCCc2cc(NC(=O)c3cccc(C)c3)ccc21 </SMILES> | {"source_smiles": "CC(=O)N1CCCc2cc(NC(=O)c3ccc(-n4ccnn4)cc3)ccc21", "properties": {"plogp": {"source": 1.33, "target": 2.34, "change": 1.01}, "qed": {"source": 0.78, "target": 0.92, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.97, "change": 0.33}, "mutagen... | bbbp+plogp+qed | CC(=O)N1CCCc2cc(NC(=O)c3ccc(-n4ccnn4)cc3)ccc21 | CC(=O)N1CCCc2cc(NC(=O)c3cccc(C)c3)ccc21 | {
"plogp": {
"source": 1.33,
"target": 2.34,
"change": 1.01
},
"qed": {
"source": 0.78,
"target": 0.92,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.97,
"change": 0.33
},
"mutagenicity": {
... | 4 | train | seen | CC(=O)N1CCCc2cc(NC(=O)c3cccc(C)c3)ccc21 | bbbp+plogp+qed |
mumoinstruct:train:40342af63da699d1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](CC(C)(C)C[NH3+])C1CCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> C[NH+](CC(C)(C)C[NH3+])C1CCCC(C(F)(F)F)C1 </SMILES> | {"source_smiles": "C[NH+](CC(C)(C)C[NH3+])C1CCC1", "properties": {"plogp": {"source": -5.02, "target": -3.77, "change": 1.25}, "qed": {"source": 0.56, "target": 0.76, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.44, "target": 0.84, "change": 0.4}, "mutagenicity": {"sourc... | bbbp+plogp+qed | C[NH+](CC(C)(C)C[NH3+])C1CCC1 | C[NH+](CC(C)(C)C[NH3+])C1CCCC(C(F)(F)F)C1 | {
"plogp": {
"source": -5.02,
"target": -3.77,
"change": 1.25
},
"qed": {
"source": 0.56,
"target": 0.76,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.44,
"target": 0.84,
"change": 0.4
},
"mutagenicity":... | 0 | train | seen | C[NH+](CC(C)(C)C[NH3+])C1CCCC(C(F)(F)F)C1 | bbbp+plogp+qed |
mumoinstruct:train:ad0a5cea1658a56c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC(C)C[NH+](CCNC(=O)CSCC(N)=O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CC1CC(C)C[NH+](CCNC(=O)CSCc2ccccc2)C1 </SMILES> | {"source_smiles": "CC1CC(C)C[NH+](CCNC(=O)CSCC(N)=O)C1", "properties": {"plogp": {"source": -4.15, "target": -1.6, "change": 2.55}, "qed": {"source": 0.56, "target": 0.8, "change": 0.24}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.64, "change": 0.26}, "mutagenicity": {"s... | bbbp+plogp+qed | CC1CC(C)C[NH+](CCNC(=O)CSCC(N)=O)C1 | CC1CC(C)C[NH+](CCNC(=O)CSCc2ccccc2)C1 | {
"plogp": {
"source": -4.15,
"target": -1.6,
"change": 2.55
},
"qed": {
"source": 0.56,
"target": 0.8,
"change": 0.24
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.64,
"change": 0.26
},
"mutagenicity": {
... | 1 | train | seen | CC1CC(C)C[NH+](CCNC(=O)CSCc2ccccc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:7d1db8d493d445e4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NCCC(=O)O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> Cc1ccc(CCNS(=O)(=O)c2ccc(C)cc2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NCCC(=O)O)cc1", "properties": {"plogp": {"source": 0.66, "target": 2.2, "change": 1.54}, "qed": {"source": 0.8, "target": 0.92, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.39, "target": 0.77, "change": 0.38}, "mutagenicity": {"source"... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NCCC(=O)O)cc1 | Cc1ccc(CCNS(=O)(=O)c2ccc(C)cc2)cc1 | {
"plogp": {
"source": 0.66,
"target": 2.2,
"change": 1.54
},
"qed": {
"source": 0.8,
"target": 0.92,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.39,
"target": 0.77,
"change": 0.38
},
"mutagenicity": {... | 1 | train | seen | Cc1ccc(CCNS(=O)(=O)c2ccc(C)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:2170db90c358a011 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCCNCC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O", "properties": {"plogp": {"source": -4.51, "target": -2.98, "change": 1.53}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.04, "target": 0.09, "change": 0.05}, "bbbp": {"source": 0.15, "target": 0.36, "change": 0.21}, "mu... | bbbp+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCCNCC3)c(F)cc2c1=O | {
"plogp": {
"source": -4.51,
"target": -2.98,
"change": 1.53
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0.04,
"target": 0.09,
"change": 0.05
},
"bbbp": {
"source": 0.15,
"target": 0.36,
"change": 0.21
},
"mutagenic... | 0 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCCNCC3)c(F)cc2c1=O | bbbp+plogp+qed |
mumoinstruct:train:102a4748f6b9f9b7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC([NH2+]C1CCOC2(CCC2)C1)C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CCCNC(=O)C(C)[NH2+]C1CCOC2(CCC2)C1 </SMILES> | {"source_smiles": "CC([NH2+]C1CCOC2(CCC2)C1)C(=O)[O-]", "properties": {"plogp": {"source": -5.34, "target": -3.24, "change": 2.1}, "qed": {"source": 0.64, "target": 0.75, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.95, "change": 0.3}, "mutagenicity": {"so... | bbbp+plogp+qed | CC([NH2+]C1CCOC2(CCC2)C1)C(=O)[O-] | CCCNC(=O)C(C)[NH2+]C1CCOC2(CCC2)C1 | {
"plogp": {
"source": -5.34,
"target": -3.24,
"change": 2.1
},
"qed": {
"source": 0.64,
"target": 0.75,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.95,
"change": 0.3
},
"mutagenicity": {
... | 4 | train | seen | CCCNC(=O)C(C)[NH2+]C1CCOC2(CCC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:4980aa84fe515b1c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1cc(-n2cc(C(=O)O)cn2)ccc1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CC(C)(C)COc1ccc(-n2cc(C(=O)O)cn2)cc1C#N </SMILES> | {"source_smiles": "N#Cc1cc(-n2cc(C(=O)O)cn2)ccc1O", "properties": {"plogp": {"source": 0.04, "target": 1.14, "change": 1.1}, "qed": {"source": 0.8, "target": 0.94, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.09, "target": 0.32, "change": 0.23}, "mutagenicity": {"source":... | bbbp+plogp+qed | N#Cc1cc(-n2cc(C(=O)O)cn2)ccc1O | CC(C)(C)COc1ccc(-n2cc(C(=O)O)cn2)cc1C#N | {
"plogp": {
"source": 0.04,
"target": 1.14,
"change": 1.1
},
"qed": {
"source": 0.8,
"target": 0.94,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.09,
"target": 0.32,
"change": 0.23
},
"mutagenicity": {
"... | 5 | train | seen | CC(C)(C)COc1ccc(-n2cc(C(=O)O)cn2)cc1C#N | bbbp+plogp+qed |
mumoinstruct:train:d0e8683e7fb81e98 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cnccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1cnccn1 </SMILES> | {"source_smiles": "O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cnccn1", "properties": {"plogp": {"source": -0.31, "target": 1.16, "change": 1.47}, "qed": {"source": 0.73, "target": 0.94, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.95, "change": 0.36}, "mut... | bbbp+plogp+qed | O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cnccn1 | O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1cnccn1 | {
"plogp": {
"source": -0.31,
"target": 1.16,
"change": 1.47
},
"qed": {
"source": 0.73,
"target": 0.94,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.95,
"change": 0.36
},
"mutagenicity": {
... | 0 | train | seen | O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1cnccn1 | bbbp+plogp+qed |
mumoinstruct:train:e33ba37698055e93 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CC[NH+](Cc2ccccc2)C1)c1cccnc1Sc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> O=C(NC1CCCC1)c1cccnc1Sc1ccccc1 </SMILES> | {"source_smiles": "O=C(NC1CC[NH+](Cc2ccccc2)C1)c1cccnc1Sc1ccccc1", "properties": {"plogp": {"source": -0.41, "target": 2.52, "change": 2.93}, "qed": {"source": 0.68, "target": 0.93, "change": 0.25}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.95, "change": 0.57}, "mutagen... | bbbp+plogp+qed | O=C(NC1CC[NH+](Cc2ccccc2)C1)c1cccnc1Sc1ccccc1 | O=C(NC1CCCC1)c1cccnc1Sc1ccccc1 | {
"plogp": {
"source": -0.41,
"target": 2.52,
"change": 2.93
},
"qed": {
"source": 0.68,
"target": 0.93,
"change": 0.25
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.95,
"change": 0.57
},
"mutagenicity": {
... | 4 | train | seen | O=C(NC1CCCC1)c1cccnc1Sc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:7829a6910f77878d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])C1CC=CCC1C(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)C(F)(F)F </SMILES> | {"source_smiles": "O=C([O-])C1CC=CCC1C(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1", "properties": {"plogp": {"source": -0.7, "target": 1.66, "change": 2.36}, "qed": {"source": 0.73, "target": 0.9, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.89, "change": 0.24},... | bbbp+plogp+qed | O=C([O-])C1CC=CCC1C(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 | O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)C(F)(F)F | {
"plogp": {
"source": -0.7,
"target": 1.66,
"change": 2.36
},
"qed": {
"source": 0.73,
"target": 0.9,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.89,
"change": 0.24
},
"mutagenicity": {
... | 5 | train | seen | O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)C(F)(F)F | bbbp+plogp+qed |
mumoinstruct:train:51eb278f7e876a75 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(CCNC(=O)CCc2cc3cc(C)ccc3[nH]c2=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1ccc2[nH]c(=O)c(CCC(=O)NCCN3CCCC3)cc2c1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(CCNC(=O)CCc2cc3cc(C)ccc3[nH]c2=O)CC1", "properties": {"plogp": {"source": -1.75, "target": 0.95, "change": 2.7}, "qed": {"source": 0.65, "target": 0.85, "change": 0.2}, "drd2": {"source": 0.05, "target": 0.17, "change": 0.12}, "bbbp": {"source": 0.28, "target": 0.87, "change": 0.59}, "mut... | bbbp+plogp+qed | CC[NH+]1CCN(CCNC(=O)CCc2cc3cc(C)ccc3[nH]c2=O)CC1 | Cc1ccc2[nH]c(=O)c(CCC(=O)NCCN3CCCC3)cc2c1 | {
"plogp": {
"source": -1.75,
"target": 0.95,
"change": 2.7
},
"qed": {
"source": 0.65,
"target": 0.85,
"change": 0.2
},
"drd2": {
"source": 0.05,
"target": 0.17,
"change": 0.12
},
"bbbp": {
"source": 0.28,
"target": 0.87,
"change": 0.59
},
"mutagenicity... | 1 | train | seen | Cc1ccc2[nH]c(=O)c(CCC(=O)NCCN3CCCC3)cc2c1 | bbbp+plogp+qed |
mumoinstruct:train:e494c83fcf7ee595 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cc(Cl)c(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cn1cc(Cl)c(C(=O)OCC(=O)Nc2ccccc2Cl)n1 </SMILES> | {"source_smiles": "Cn1cc(Cl)c(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1", "properties": {"plogp": {"source": -0.16, "target": 1.39, "change": 1.55}, "qed": {"source": 0.73, "target": 0.88, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.77, "target": 0.98, "change": 0.21}, "mutag... | bbbp+plogp+qed | Cn1cc(Cl)c(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1 | Cn1cc(Cl)c(C(=O)OCC(=O)Nc2ccccc2Cl)n1 | {
"plogp": {
"source": -0.16,
"target": 1.39,
"change": 1.55
},
"qed": {
"source": 0.73,
"target": 0.88,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.77,
"target": 0.98,
"change": 0.21
},
"mutagenicity": {
... | 0 | train | seen | Cn1cc(Cl)c(C(=O)OCC(=O)Nc2ccccc2Cl)n1 | bbbp+plogp+qed |
mumoinstruct:train:8ba4ac9f5e561f25 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CO)C(N)=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CO)C(N)=O", "properties": {"plogp": {"source": -2.27, "target": -0.6, "change": 1.67}, "qed": {"source": 0.39, "target": 0.78, "change": 0.39}, "drd2": {"source": 0.01, "target": 0.37, "change": 0.36}, "bbbp": {"source": 0.12, "target": 0.69, "change": 0... | bbbp+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CO)C(N)=O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | {
"plogp": {
"source": -2.27,
"target": -0.6,
"change": 1.67
},
"qed": {
"source": 0.39,
"target": 0.78,
"change": 0.39
},
"drd2": {
"source": 0.01,
"target": 0.37,
"change": 0.36
},
"bbbp": {
"source": 0.12,
"target": 0.69,
"change": 0.57
},
"mutagenici... | 4 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | bbbp+plogp+qed |
mumoinstruct:train:be5f8102e69af64f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(C(C[NH3+])[NH+]2CCCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> Cc1cccc(C(Cc2cccc(Br)c2)[NH+]2CCCC2)c1 </SMILES> | {"source_smiles": "Cc1cccc(C(C[NH3+])[NH+]2CCCC2)c1", "properties": {"plogp": {"source": -3.75, "target": 0.17, "change": 3.92}, "qed": {"source": 0.7, "target": 0.86, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.07, "change": 0.06}, "bbbp": {"source": 0.55, "target": 0.83, "change": 0.28}, "mutagenicity": {"s... | bbbp+plogp+qed | Cc1cccc(C(C[NH3+])[NH+]2CCCC2)c1 | Cc1cccc(C(Cc2cccc(Br)c2)[NH+]2CCCC2)c1 | {
"plogp": {
"source": -3.75,
"target": 0.17,
"change": 3.92
},
"qed": {
"source": 0.7,
"target": 0.86,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.07,
"change": 0.06
},
"bbbp": {
"source": 0.55,
"target": 0.83,
"change": 0.28
},
"mutagenicit... | 4 | train | seen | Cc1cccc(C(Cc2cccc(Br)c2)[NH+]2CCCC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:8331d5a05f77bd62 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])c1cc(NC(=O)c2cccnc2Cl)ccc1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> O=C(Nc1ccc(Cl)c(F)c1)c1cccnc1Cl </SMILES> | {"source_smiles": "O=C([O-])c1cc(NC(=O)c2cccnc2Cl)ccc1O", "properties": {"plogp": {"source": -0.01, "target": 2.57, "change": 2.58}, "qed": {"source": 0.65, "target": 0.85, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.23, "target": 0.95, "change": 0.72}, "mutagenicity": {"... | bbbp+plogp+qed | O=C([O-])c1cc(NC(=O)c2cccnc2Cl)ccc1O | O=C(Nc1ccc(Cl)c(F)c1)c1cccnc1Cl | {
"plogp": {
"source": -0.01,
"target": 2.57,
"change": 2.58
},
"qed": {
"source": 0.65,
"target": 0.85,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.23,
"target": 0.95,
"change": 0.72
},
"mutagenicity": {
... | 1 | train | seen | O=C(Nc1ccc(Cl)c(F)c1)c1cccnc1Cl | bbbp+plogp+qed |
mumoinstruct:train:17875d4682390412 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(OCC(O)CN2CCNCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> Cc1cccc(OCC(O)CN2CCc3ccccc3C2)c1 </SMILES> | {"source_smiles": "Cc1cccc(OCC(O)CN2CCNCC2)c1", "properties": {"plogp": {"source": -0.39, "target": 1.2, "change": 1.59}, "qed": {"source": 0.8, "target": 0.92, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.02, "change": 0.02}, "bbbp": {"source": 0.59, "target": 0.93, "change": 0.34}, "mutagenicity": {"source": ... | bbbp+plogp+qed | Cc1cccc(OCC(O)CN2CCNCC2)c1 | Cc1cccc(OCC(O)CN2CCc3ccccc3C2)c1 | {
"plogp": {
"source": -0.39,
"target": 1.2,
"change": 1.59
},
"qed": {
"source": 0.8,
"target": 0.92,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.02,
"change": 0.02
},
"bbbp": {
"source": 0.59,
"target": 0.93,
"change": 0.34
},
"mutagenicity": ... | 5 | train | seen | Cc1cccc(OCC(O)CN2CCc3ccccc3C2)c1 | bbbp+plogp+qed |
mumoinstruct:train:c9808213c771c9a3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC(CO)N1CCC(c2nccnc2Nc2cnccn2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CC(C)(C)CN1CCC(c2nccnc2Nc2cnccn2)CC1 </SMILES> | {"source_smiles": "OCC(CO)N1CCC(c2nccnc2Nc2cnccn2)CC1", "properties": {"plogp": {"source": -0.9, "target": 1.1, "change": 2.0}, "qed": {"source": 0.7, "target": 0.93, "change": 0.23}, "drd2": {"source": 0.06, "target": 0.08, "change": 0.02}, "bbbp": {"source": 0.76, "target": 0.98, "change": 0.22}, "mutagenicity": {"so... | bbbp+plogp+qed | OCC(CO)N1CCC(c2nccnc2Nc2cnccn2)CC1 | CC(C)(C)CN1CCC(c2nccnc2Nc2cnccn2)CC1 | {
"plogp": {
"source": -0.9,
"target": 1.1,
"change": 2
},
"qed": {
"source": 0.7,
"target": 0.93,
"change": 0.23
},
"drd2": {
"source": 0.06,
"target": 0.08,
"change": 0.02
},
"bbbp": {
"source": 0.76,
"target": 0.98,
"change": 0.22
},
"mutagenicity": {... | 4 | train | seen | CC(C)(C)CN1CCC(c2nccnc2Nc2cnccn2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:67bd784fefe3c0d8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> O=C(NCc1cccs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 </SMILES> | {"source_smiles": "O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1", "properties": {"plogp": {"source": -0.46, "target": 0.95, "change": 1.41}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.42, "target": 0.76, "change": 0.34}, "mutagenicity... | bbbp+plogp+qed | O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | O=C(NCc1cccs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | {
"plogp": {
"source": -0.46,
"target": 0.95,
"change": 1.41
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.42,
"target": 0.76,
"change": 0.34
},
"mutagenicity": {
... | 2 | train | seen | O=C(NCc1cccs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:5ca54491980bc4fd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccc(-c2noc([O-])n2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccccc1 </SMILES> | {"source_smiles": "CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccc(-c2noc([O-])n2)cc1", "properties": {"plogp": {"source": 0.08, "target": 1.53, "change": 1.45}, "qed": {"source": 0.73, "target": 0.94, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.99, "change": 0.31}, "m... | bbbp+plogp+qed | CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccc(-c2noc([O-])n2)cc1 | CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccccc1 | {
"plogp": {
"source": 0.08,
"target": 1.53,
"change": 1.45
},
"qed": {
"source": 0.73,
"target": 0.94,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.99,
"change": 0.31
},
"mutagenicity": {
... | 4 | train | seen | CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:032e470a11d0ab0b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1C2CCC1CN(S(=O)(=O)N1CC[NH2+]CC1)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> Cc1ccc([NH+]2C3CCC2CN(S(=O)(=O)N2CC[NH2+]CC2)CC3)cc1 </SMILES> | {"source_smiles": "C[NH+]1C2CCC1CN(S(=O)(=O)N1CC[NH2+]CC1)CC2", "properties": {"plogp": {"source": -11.41, "target": -9.47, "change": 1.94}, "qed": {"source": 0.56, "target": 0.71, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.3, "target": 0.53, "change": 0.23}, "mutagen... | bbbp+plogp+qed | C[NH+]1C2CCC1CN(S(=O)(=O)N1CC[NH2+]CC1)CC2 | Cc1ccc([NH+]2C3CCC2CN(S(=O)(=O)N2CC[NH2+]CC2)CC3)cc1 | {
"plogp": {
"source": -11.41,
"target": -9.47,
"change": 1.94
},
"qed": {
"source": 0.56,
"target": 0.71,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.3,
"target": 0.53,
"change": 0.23
},
"mutagenicity... | 0 | train | seen | Cc1ccc([NH+]2C3CCC2CN(S(=O)(=O)N2CC[NH2+]CC2)CC3)cc1 | bbbp+plogp+qed |
mumoinstruct:train:9e82d94150ad4304 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])C1CC(=O)N(CCN2CC(C(=O)[O-])CC2=O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> O=C([O-])C1CC(=O)N(CC2CCCC2)C1 </SMILES> | {"source_smiles": "O=C([O-])C1CC(=O)N(CCN2CC(C(=O)[O-])CC2=O)C1", "properties": {"plogp": {"source": -5.41, "target": -1.89, "change": 3.52}, "qed": {"source": 0.51, "target": 0.65, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.73, "target": 0.95, "change": 0.22}, "muta... | bbbp+plogp+qed | O=C([O-])C1CC(=O)N(CCN2CC(C(=O)[O-])CC2=O)C1 | O=C([O-])C1CC(=O)N(CC2CCCC2)C1 | {
"plogp": {
"source": -5.41,
"target": -1.89,
"change": 3.52
},
"qed": {
"source": 0.51,
"target": 0.65,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.73,
"target": 0.95,
"change": 0.22
},
"mutagenicit... | 2 | train | seen | O=C([O-])C1CC(=O)N(CC2CCCC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:9825bdbac649967c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CO)NC1=NS(=O)(=O)c2cc(Cl)ccc2N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CCC(C)NC1=NS(=O)(=O)c2cc(Cl)ccc2N1 </SMILES> | {"source_smiles": "CC(CO)NC1=NS(=O)(=O)c2cc(Cl)ccc2N1", "properties": {"plogp": {"source": -1.27, "target": -0.18, "change": 1.09}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.23, "target": 0.56, "change": 0.33}, "mutagenicity": {"... | bbbp+plogp+qed | CC(CO)NC1=NS(=O)(=O)c2cc(Cl)ccc2N1 | CCC(C)NC1=NS(=O)(=O)c2cc(Cl)ccc2N1 | {
"plogp": {
"source": -1.27,
"target": -0.18,
"change": 1.09
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.23,
"target": 0.56,
"change": 0.33
},
"mutagenicity": {
... | 0 | train | seen | CCC(C)NC1=NS(=O)(=O)c2cc(Cl)ccc2N1 | bbbp+plogp+qed |
mumoinstruct:train:6c3c6b293a3f1258 | 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(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -20.51, "change": 1.09}, "qed": {"source": 0.34, "target": 0.59, "change": 0.25}, "drd2": {"source": 0.06, "target": 0.5, "change": 0.44}, "bbbp": {"source": 0.52, "target": 0.91, "chan... | bbbp+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -20.51,
"change": 1.09
},
"qed": {
"source": 0.34,
"target": 0.59,
"change": 0.25
},
"drd2": {
"source": 0.06,
"target": 0.5,
"change": 0.44
},
"bbbp": {
"source": 0.52,
"target": 0.91,
"change": 0.39
},
"mutagenic... | 0 | train | seen | O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+plogp+qed |
mumoinstruct:train:f2ebf03c84f6b2d2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)[NH+]1CCN(CCC(=O)Nc2sccc2C(N)=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC(C)[NH+]1CCN(CCC(=O)Nc2sccc2-c2ccccc2)CC1 </SMILES> | {"source_smiles": "CC(C)[NH+]1CCN(CCC(=O)Nc2sccc2C(N)=O)CC1", "properties": {"plogp": {"source": -2.22, "target": -0.12, "change": 2.1}, "qed": {"source": 0.68, "target": 0.83, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.85, "change": 0.24}, "mutagenici... | bbbp+plogp+qed | CC(C)[NH+]1CCN(CCC(=O)Nc2sccc2C(N)=O)CC1 | CC(C)[NH+]1CCN(CCC(=O)Nc2sccc2-c2ccccc2)CC1 | {
"plogp": {
"source": -2.22,
"target": -0.12,
"change": 2.1
},
"qed": {
"source": 0.68,
"target": 0.83,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.85,
"change": 0.24
},
"mutagenicity"... | 0 | train | seen | CC(C)[NH+]1CCN(CCC(=O)Nc2sccc2-c2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:0019c39360a9dbd2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) a... | <SMILES> Nc1ccc(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": -19.93, "change": 2.08}, "qed": {"source": 0.25, "target": 0.52, "change": 0.27}, "drd2": {"source": 0.02, "target": 0.77, "change": 0.75}, "bbbp": {"source": 0.5, "target": ... | bbbp+plogp+qed | COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | Nc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | {
"plogp": {
"source": -22.01,
"target": -19.93,
"change": 2.08
},
"qed": {
"source": 0.25,
"target": 0.52,
"change": 0.27
},
"drd2": {
"source": 0.02,
"target": 0.77,
"change": 0.75
},
"bbbp": {
"source": 0.5,
"target": 0.85,
"change": 0.35
},
"mutageni... | 5 | train | seen | Nc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | bbbp+plogp+qed |
mumoinstruct:train:e5957a8f8b1f225a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C[NH+]1CCCCC1)NC(=O)C1=NN(c2ccccc2)C(=O)C(C)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> COCC(C)NC(=O)C1=NN(c2ccccc2)C(=O)C(C)N1 </SMILES> | {"source_smiles": "CC(C[NH+]1CCCCC1)NC(=O)C1=NN(c2ccccc2)C(=O)C(C)N1", "properties": {"plogp": {"source": -3.3, "target": -1.54, "change": 1.76}, "qed": {"source": 0.69, "target": 0.83, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.93, "change": 0.34}, "mut... | bbbp+plogp+qed | CC(C[NH+]1CCCCC1)NC(=O)C1=NN(c2ccccc2)C(=O)C(C)N1 | COCC(C)NC(=O)C1=NN(c2ccccc2)C(=O)C(C)N1 | {
"plogp": {
"source": -3.3,
"target": -1.54,
"change": 1.76
},
"qed": {
"source": 0.69,
"target": 0.83,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.93,
"change": 0.34
},
"mutagenicity": {
... | 4 | train | seen | COCC(C)NC(=O)C1=NN(c2ccccc2)C(=O)C(C)N1 | bbbp+plogp+qed |
mumoinstruct:train:262ef8e73a29e2f8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1", "properties": {"plogp": {"source": 0.61, "target": 2.1, "change": 1.49}, "qed": {"source": 0.74, "target": 0.92, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.42, "target": 0.66, "change": 0.24}, "mutagen... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 | Cc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 | {
"plogp": {
"source": 0.61,
"target": 2.1,
"change": 1.49
},
"qed": {
"source": 0.74,
"target": 0.92,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.42,
"target": 0.66,
"change": 0.24
},
"mutagenicity": {
... | 4 | train | seen | Cc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:2ac601a6ae964347 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=C(C1CCCO1)N1CCN(C(=S)Nc2cc(F)cc(F)c2)CC1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1", "properties": {"plogp": {"source": -0.88, "target": 0.18, "change": 1.06}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.97, "change": 0.29}, "muta... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1 | O=C(C1CCCO1)N1CCN(C(=S)Nc2cc(F)cc(F)c2)CC1 | {
"plogp": {
"source": -0.88,
"target": 0.18,
"change": 1.06
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.97,
"change": 0.29
},
"mutagenicity": {
... | 5 | train | seen | O=C(C1CCCO1)N1CCN(C(=S)Nc2cc(F)cc(F)c2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:29cbf93876097e4a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(C)NC(=O)c1ccc(NC(=O)C[NH+](C)C)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CCC(C)NC(=O)c1ccc(NC(=O)C2CC2)cc1 </SMILES> | {"source_smiles": "CCC(C)NC(=O)c1ccc(NC(=O)C[NH+](C)C)cc1", "properties": {"plogp": {"source": -1.47, "target": 1.47, "change": 2.94}, "qed": {"source": 0.7, "target": 0.85, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.93, "change": 0.34}, "mutagenicity": ... | bbbp+plogp+qed | CCC(C)NC(=O)c1ccc(NC(=O)C[NH+](C)C)cc1 | CCC(C)NC(=O)c1ccc(NC(=O)C2CC2)cc1 | {
"plogp": {
"source": -1.47,
"target": 1.47,
"change": 2.94
},
"qed": {
"source": 0.7,
"target": 0.85,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.93,
"change": 0.34
},
"mutagenicity": {
... | 0 | train | seen | CCC(C)NC(=O)c1ccc(NC(=O)C2CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:51c2c8138ddf81bf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccccc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccccc1Cl </SMILES> | {"source_smiles": "O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccccc1Cl", "properties": {"plogp": {"source": 1.22, "target": 2.8, "change": 1.58}, "qed": {"source": 0.73, "target": 0.91, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.95, "change": 0.3}, "muta... | bbbp+plogp+qed | O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccccc1Cl | O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccccc1Cl | {
"plogp": {
"source": 1.22,
"target": 2.8,
"change": 1.58
},
"qed": {
"source": 0.73,
"target": 0.91,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.95,
"change": 0.3
},
"mutagenicity": {
"... | 4 | train | seen | O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccccc1Cl | bbbp+plogp+qed |
mumoinstruct:train:1b384cc707535ad1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C1C=C2c3cccc4[nH]cc(c34)CC2N(C(=O)Nc2ccccc2)C1)N1CCC(O)C(O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> CCN(CC)CC1C=C2c3cccc4[nH]cc(c34)CC2N(C(=O)Nc2ccccc2)C1 </SMILES> | {"source_smiles": "O=C(C1C=C2c3cccc4[nH]cc(c34)CC2N(C(=O)Nc2ccccc2)C1)N1CCC(O)C(O)C1", "properties": {"plogp": {"source": -0.88, "target": 1.29, "change": 2.17}, "qed": {"source": 0.46, "target": 0.62, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.26, "change": 0.24}, "bbbp": {"source": 0.74, "target": 0.99, "c... | bbbp+plogp+qed | O=C(C1C=C2c3cccc4[nH]cc(c34)CC2N(C(=O)Nc2ccccc2)C1)N1CCC(O)C(O)C1 | CCN(CC)CC1C=C2c3cccc4[nH]cc(c34)CC2N(C(=O)Nc2ccccc2)C1 | {
"plogp": {
"source": -0.88,
"target": 1.29,
"change": 2.17
},
"qed": {
"source": 0.46,
"target": 0.62,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0.26,
"change": 0.24
},
"bbbp": {
"source": 0.74,
"target": 0.99,
"change": 0.25
},
"mutagenici... | 1 | train | seen | CCN(CC)CC1C=C2c3cccc4[nH]cc(c34)CC2N(C(=O)Nc2ccccc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:f5e03bb426be589c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])c1ccc(-n2[nH]c(=O)[nH]c2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CCOC(=O)c1ccc(-n2[nH]c(=O)[nH]c2=O)cc1 </SMILES> | {"source_smiles": "O=C([O-])c1ccc(-n2[nH]c(=O)[nH]c2=O)cc1", "properties": {"plogp": {"source": -2.83, "target": -0.69, "change": 2.14}, "qed": {"source": 0.62, "target": 0.75, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.13, "target": 0.53, "change": 0.4}, "mutagenicity"... | bbbp+plogp+qed | O=C([O-])c1ccc(-n2[nH]c(=O)[nH]c2=O)cc1 | CCOC(=O)c1ccc(-n2[nH]c(=O)[nH]c2=O)cc1 | {
"plogp": {
"source": -2.83,
"target": -0.69,
"change": 2.14
},
"qed": {
"source": 0.62,
"target": 0.75,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.13,
"target": 0.53,
"change": 0.4
},
"mutagenicity": {
... | 5 | train | seen | CCOC(=O)c1ccc(-n2[nH]c(=O)[nH]c2=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:07bdbb2b2b5eb201 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)CC(NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CC(C)CC(NC(=O)c1ccccc1)C(=O)O </SMILES> | {"source_smiles": "CC(C)CC(NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O", "properties": {"plogp": {"source": -0.21, "target": 1.09, "change": 1.3}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.37, "target": 0.64, "change": 0.27}, "mutagenicity... | bbbp+plogp+qed | CC(C)CC(NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O | CC(C)CC(NC(=O)c1ccccc1)C(=O)O | {
"plogp": {
"source": -0.21,
"target": 1.09,
"change": 1.3
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.37,
"target": 0.64,
"change": 0.27
},
"mutagenicity": {
... | 2 | train | seen | CC(C)CC(NC(=O)c1ccccc1)C(=O)O | bbbp+plogp+qed |
mumoinstruct:train:37334603a6bb035a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(S(=O)(=O)CCNC(=O)c2ccc[n+]([O-])c2)CC(C)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1ccccc1C(=O)NCCS(=O)(=O)N1CC(C)OC(C)C1 </SMILES> | {"source_smiles": "CC1CN(S(=O)(=O)CCNC(=O)c2ccc[n+]([O-])c2)CC(C)O1", "properties": {"plogp": {"source": -2.35, "target": -0.52, "change": 1.83}, "qed": {"source": 0.57, "target": 0.87, "change": 0.3}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.91, "change": 0.33}, "muta... | bbbp+plogp+qed | CC1CN(S(=O)(=O)CCNC(=O)c2ccc[n+]([O-])c2)CC(C)O1 | Cc1ccccc1C(=O)NCCS(=O)(=O)N1CC(C)OC(C)C1 | {
"plogp": {
"source": -2.35,
"target": -0.52,
"change": 1.83
},
"qed": {
"source": 0.57,
"target": 0.87,
"change": 0.3
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.91,
"change": 0.33
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccccc1C(=O)NCCS(=O)(=O)N1CC(C)OC(C)C1 | bbbp+plogp+qed |
mumoinstruct:train:1793300b6ec47bd5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)C(C)CNC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)NCc1ccco1 </SMILES> | {"source_smiles": "CC[NH+](CC)C(C)CNC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O", "properties": {"plogp": {"source": -3.31, "target": -0.81, "change": 2.5}, "qed": {"source": 0.58, "target": 0.82, "change": 0.24}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.75, "target": 0.97, "change": 0.22}, "mu... | bbbp+plogp+qed | CC[NH+](CC)C(C)CNC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O | O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)NCc1ccco1 | {
"plogp": {
"source": -3.31,
"target": -0.81,
"change": 2.5
},
"qed": {
"source": 0.58,
"target": 0.82,
"change": 0.24
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.75,
"target": 0.97,
"change": 0.22
},
"mutagenicity": {
... | 5 | train | seen | O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)NCc1ccco1 | bbbp+plogp+qed |
mumoinstruct:train:91beee4408d2453a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(Br)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.61, "target": -25.66, "change": 2.95}, "qed": {"source": 0.29, "target": 0.5, "change": 0.21}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"source... | bbbp+plogp+qed | CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5c(Br)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.61,
"target": -25.66,
"change": 2.95
},
"qed": {
"source": 0.29,
"target": 0.5,
"change": 0.21
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.53,
"target": 0.96,
"change": 0.43
},
"mutageni... | 4 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5c(Br)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+plogp+qed |
mumoinstruct:train:f03a7d00d7b357cd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)Nc4ccon4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)Nc4ccon4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.47, "target": 0.69, "change": 1.16}, "qed": {"source": 0.72, "target": 0.9, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.89, "change": 0.33... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)Nc4ccon4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.47,
"target": 0.69,
"change": 1.16
},
"qed": {
"source": 0.72,
"target": 0.9,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.89,
"change": 0.33
},
"mutagenicity": {
... | 1 | train | seen | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:d794f828a6c7e18c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CCC=C1c2ccccc2CC(O)c2ccccc21)C1OC(C(=O)O)C(O)C(O)C1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CN(C)CCC=C1c2ccccc2CC(O)c2ccccc21 </SMILES> | {"source_smiles": "CN(CCC=C1c2ccccc2CC(O)c2ccccc21)C1OC(C(=O)O)C(O)C(O)C1O", "properties": {"plogp": {"source": -5.93, "target": -2.28, "change": 3.65}, "qed": {"source": 0.45, "target": 0.93, "change": 0.48}, "drd2": {"source": 0.04, "target": 0.58, "change": 0.54}, "bbbp": {"source": 0.32, "target": 0.99, "change": 0... | bbbp+plogp+qed | CN(CCC=C1c2ccccc2CC(O)c2ccccc21)C1OC(C(=O)O)C(O)C(O)C1O | CN(C)CCC=C1c2ccccc2CC(O)c2ccccc21 | {
"plogp": {
"source": -5.93,
"target": -2.28,
"change": 3.65
},
"qed": {
"source": 0.45,
"target": 0.93,
"change": 0.48
},
"drd2": {
"source": 0.04,
"target": 0.58,
"change": 0.54
},
"bbbp": {
"source": 0.32,
"target": 0.99,
"change": 0.67
},
"mutagenic... | 0 | train | seen | CN(C)CCC=C1c2ccccc2CC(O)c2ccccc21 | bbbp+plogp+qed |
mumoinstruct:train:14eab0469899dc70 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1ncc(N2CCOC(CCNC(=O)C3(C)CC[NH2+]CC3)C2)cc1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cn1ncc(N2CCOC(CCNC(=O)C3(C)CC3)C2)cc1=O </SMILES> | {"source_smiles": "Cn1ncc(N2CCOC(CCNC(=O)C3(C)CC[NH2+]CC3)C2)cc1=O", "properties": {"plogp": {"source": -3.62, "target": -1.56, "change": 2.06}, "qed": {"source": 0.69, "target": 0.84, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.98, "change": 0.3}, "mutag... | bbbp+plogp+qed | Cn1ncc(N2CCOC(CCNC(=O)C3(C)CC[NH2+]CC3)C2)cc1=O | Cn1ncc(N2CCOC(CCNC(=O)C3(C)CC3)C2)cc1=O | {
"plogp": {
"source": -3.62,
"target": -1.56,
"change": 2.06
},
"qed": {
"source": 0.69,
"target": 0.84,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.98,
"change": 0.3
},
"mutagenicity": {
... | 4 | train | seen | Cn1ncc(N2CCOC(CCNC(=O)C3(C)CC3)C2)cc1=O | bbbp+plogp+qed |
mumoinstruct:train:8fce82a0fbaa7288 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(C2NC(=O)c3c(sc4c3CC[NH+](C)C4)N2)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cc1cccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)c1O </SMILES> | {"source_smiles": "Cc1cccc(C2NC(=O)c3c(sc4c3CC[NH+](C)C4)N2)c1O", "properties": {"plogp": {"source": -2.44, "target": 0.05, "change": 2.49}, "qed": {"source": 0.63, "target": 0.75, "change": 0.12}, "drd2": {"source": 0.07, "target": 0.28, "change": 0.21}, "bbbp": {"source": 0.55, "target": 0.9, "change": 0.35}, "mutage... | bbbp+plogp+qed | Cc1cccc(C2NC(=O)c3c(sc4c3CC[NH+](C)C4)N2)c1O | Cc1cccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)c1O | {
"plogp": {
"source": -2.44,
"target": 0.05,
"change": 2.49
},
"qed": {
"source": 0.63,
"target": 0.75,
"change": 0.12
},
"drd2": {
"source": 0.07,
"target": 0.28,
"change": 0.21
},
"bbbp": {
"source": 0.55,
"target": 0.9,
"change": 0.35
},
"mutagenicit... | 0 | train | seen | Cc1cccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)c1O | bbbp+plogp+qed |
mumoinstruct:train:e4967407e1326a76 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CO)NC1=NS(=O)(=O)c2cc(F)ccc2N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CCCNC1=NS(=O)(=O)c2cc(F)ccc2N1 </SMILES> | {"source_smiles": "CC(CO)NC1=NS(=O)(=O)c2cc(F)ccc2N1", "properties": {"plogp": {"source": -1.65, "target": -0.25, "change": 1.4}, "qed": {"source": 0.72, "target": 0.84, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.16, "target": 0.55, "change": 0.39}, "mutagenicity": {"so... | bbbp+plogp+qed | CC(CO)NC1=NS(=O)(=O)c2cc(F)ccc2N1 | CCCNC1=NS(=O)(=O)c2cc(F)ccc2N1 | {
"plogp": {
"source": -1.65,
"target": -0.25,
"change": 1.4
},
"qed": {
"source": 0.72,
"target": 0.84,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.16,
"target": 0.55,
"change": 0.39
},
"mutagenicity": {
... | 1 | train | seen | CCCNC1=NS(=O)(=O)c2cc(F)ccc2N1 | bbbp+plogp+qed |
mumoinstruct:train:ddc508c4f47e49f0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)C(=O)Cn1cc(C(=O)NC2CCC([NH+](C)C)C2)nn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CN(C)C(=O)Cn1cc(C(=O)NC2CCCC2)nn1 </SMILES> | {"source_smiles": "CN(C)C(=O)Cn1cc(C(=O)NC2CCC([NH+](C)C)C2)nn1", "properties": {"plogp": {"source": -4.19, "target": -0.6, "change": 3.59}, "qed": {"source": 0.67, "target": 0.83, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.95, "change": 0.56}, "mutageni... | bbbp+plogp+qed | CN(C)C(=O)Cn1cc(C(=O)NC2CCC([NH+](C)C)C2)nn1 | CN(C)C(=O)Cn1cc(C(=O)NC2CCCC2)nn1 | {
"plogp": {
"source": -4.19,
"target": -0.6,
"change": 3.59
},
"qed": {
"source": 0.67,
"target": 0.83,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.95,
"change": 0.56
},
"mutagenicity": {
... | 4 | train | seen | CN(C)C(=O)Cn1cc(C(=O)NC2CCCC2)nn1 | bbbp+plogp+qed |
mumoinstruct:train:74347da5a3d999c9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCC(CCNC(=O)N2CCC(C)C(O)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CC1CCN(C(=O)NCCC2CCCC2)CC1O </SMILES> | {"source_smiles": "CC[NH+]1CCC(CCNC(=O)N2CCC(C)C(O)C2)CC1", "properties": {"plogp": {"source": -3.16, "target": -0.14, "change": 3.02}, "qed": {"source": 0.69, "target": 0.81, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.29, "target": 0.99, "change": 0.7}, "mutagenicity":... | bbbp+plogp+qed | CC[NH+]1CCC(CCNC(=O)N2CCC(C)C(O)C2)CC1 | CC1CCN(C(=O)NCCC2CCCC2)CC1O | {
"plogp": {
"source": -3.16,
"target": -0.14,
"change": 3.02
},
"qed": {
"source": 0.69,
"target": 0.81,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.29,
"target": 0.99,
"change": 0.7
},
"mutagenicity": {
... | 0 | train | seen | CC1CCN(C(=O)NCCC2CCCC2)CC1O | bbbp+plogp+qed |
mumoinstruct:train:a28c164aa938a607 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and... | <SMILES> CN(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5", "properties": {"plogp": {"source": -20.34, "target": -19.11, "change": 1.23}, "qed": {"source": 0.16, "target": 0.56, "change": 0.4}, "drd2": {"source": 0.43, "target": 0.91, "change": 0.48}, "bbbp": {"source": 0.58, "target": 0.... | bbbp+plogp+qed | N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | CN(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -20.34,
"target": -19.11,
"change": 1.23
},
"qed": {
"source": 0.16,
"target": 0.56,
"change": 0.4
},
"drd2": {
"source": 0.43,
"target": 0.91,
"change": 0.48
},
"bbbp": {
"source": 0.58,
"target": 0.97,
"change": 0.39
},
"mutageni... | 0 | train | seen | CN(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+plogp+qed |
mumoinstruct:train:e4967407e1326a76 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CO)NC1=NS(=O)(=O)c2cc(F)ccc2N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CCC(C)NC1=NS(=O)(=O)c2cc(F)ccc2N1 </SMILES> | {"source_smiles": "CC(CO)NC1=NS(=O)(=O)c2cc(F)ccc2N1", "properties": {"plogp": {"source": -1.65, "target": -0.56, "change": 1.09}, "qed": {"source": 0.72, "target": 0.86, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.16, "target": 0.47, "change": 0.31}, "mutagenicity": {"s... | bbbp+plogp+qed | CC(CO)NC1=NS(=O)(=O)c2cc(F)ccc2N1 | CCC(C)NC1=NS(=O)(=O)c2cc(F)ccc2N1 | {
"plogp": {
"source": -1.65,
"target": -0.56,
"change": 1.09
},
"qed": {
"source": 0.72,
"target": 0.86,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.16,
"target": 0.47,
"change": 0.31
},
"mutagenicity": {
... | 1 | train | seen | CCC(C)NC1=NS(=O)(=O)c2cc(F)ccc2N1 | bbbp+plogp+qed |
mumoinstruct:train:2aa85e1441e6d8cb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])C=Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc(F)cc1 </SMILES> | {"source_smiles": "O=C([O-])C=Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1", "properties": {"plogp": {"source": -0.13, "target": 1.58, "change": 1.71}, "qed": {"source": 0.8, "target": 0.95, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.63, "target": 0.84, "change": 0.21}, "mutag... | bbbp+plogp+qed | O=C([O-])C=Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1 | O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc(F)cc1 | {
"plogp": {
"source": -0.13,
"target": 1.58,
"change": 1.71
},
"qed": {
"source": 0.8,
"target": 0.95,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.63,
"target": 0.84,
"change": 0.21
},
"mutagenicity": {
... | 5 | train | seen | O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:e6f5191cbdb1f45b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(NC(=O)CN2C(=O)SC(=Cc3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)C2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incr... | <SMILES> Cc1ccc(C=C2SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1 </SMILES> | {"source_smiles": "Cc1ccc(NC(=O)CN2C(=O)SC(=Cc3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)C2=O)cc1", "properties": {"plogp": {"source": 1.1, "target": 2.43, "change": 1.33}, "qed": {"source": 0.59, "target": 0.85, "change": 0.26}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.63, "target": 0.98, "change"... | bbbp+plogp+qed | Cc1ccc(NC(=O)CN2C(=O)SC(=Cc3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)C2=O)cc1 | Cc1ccc(C=C2SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1 | {
"plogp": {
"source": 1.1,
"target": 2.43,
"change": 1.33
},
"qed": {
"source": 0.59,
"target": 0.85,
"change": 0.26
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.63,
"target": 0.98,
"change": 0.35
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccc(C=C2SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:f67713f6ecc2b811 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CCN1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> O=C1CCCN1c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F </SMILES> | {"source_smiles": "O=C1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CCN1", "properties": {"plogp": {"source": -1.03, "target": 0.16, "change": 1.19}, "qed": {"source": 0.71, "target": 0.89, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.04, "change": 0.04}, "bbbp": {"source": 0.61, "target": 0.88, "change": 0.27}, "... | bbbp+plogp+qed | O=C1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CCN1 | O=C1CCCN1c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F | {
"plogp": {
"source": -1.03,
"target": 0.16,
"change": 1.19
},
"qed": {
"source": 0.71,
"target": 0.89,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0.04,
"change": 0.04
},
"bbbp": {
"source": 0.61,
"target": 0.88,
"change": 0.27
},
"mutagenicity"... | 5 | train | seen | O=C1CCCN1c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F | 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> CC(C)(C)N1CCN(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": 1.2, "change": 2.54}, "qed": {"source": 0.73, "target": 0.88, "change": 0.15}, "drd2": {"source": 0.1, "target": 0.24, "change": 0.14}, "bbbp": {"source": 0.22, "target": 0.7, "change": 0.48}, "mutag... | bbbp+plogp+qed | CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -1.34,
"target": 1.2,
"change": 2.54
},
"qed": {
"source": 0.73,
"target": 0.88,
"change": 0.15
},
"drd2": {
"source": 0.1,
"target": 0.24,
"change": 0.14
},
"bbbp": {
"source": 0.22,
"target": 0.7,
"change": 0.48
},
"mutagenicity"... | 4 | train | seen | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:ad10977ab2ef3bf2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOCCO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(CN(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOCCO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.01, "target": 1.17, "change": 1.18}, "qed": {"source": 0.34, "target": 0.55, "change": 0.21}, "drd2": {"source": 0.31, "target": 0.09, "change": -0.22}, "bbbp": {"source": 0.45, "target": 0.81, "chan... | bbbp+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOCCO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(CN(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.01,
"target": 1.17,
"change": 1.18
},
"qed": {
"source": 0.34,
"target": 0.55,
"change": 0.21
},
"drd2": {
"source": 0.31,
"target": 0.09,
"change": -0.22
},
"bbbp": {
"source": 0.45,
"target": 0.81,
"change": 0.36
},
"mutagenic... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(CN(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:f7acce924707beef | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1Sc2ccc(C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)cc2NC1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1ccc(F)cc1NC(=O)c1ccc2c(c1)NC(=O)C(C)S2 </SMILES> | {"source_smiles": "CC1Sc2ccc(C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)cc2NC1=O", "properties": {"plogp": {"source": 0.44, "target": 1.67, "change": 1.23}, "qed": {"source": 0.57, "target": 0.88, "change": 0.31}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.44, "target": 0.91, "change": 0.47}, "mutag... | bbbp+plogp+qed | CC1Sc2ccc(C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)cc2NC1=O | Cc1ccc(F)cc1NC(=O)c1ccc2c(c1)NC(=O)C(C)S2 | {
"plogp": {
"source": 0.44,
"target": 1.67,
"change": 1.23
},
"qed": {
"source": 0.57,
"target": 0.88,
"change": 0.31
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.44,
"target": 0.91,
"change": 0.47
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(F)cc1NC(=O)c1ccc2c(c1)NC(=O)C(C)S2 | bbbp+plogp+qed |
mumoinstruct:train:705b89a6dd8fd955 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)CCNC(=O)NC1CC(C)N(c2ccccc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC1CC(NC(=O)c2ccccc2)CN1c1ccccc1 </SMILES> | {"source_smiles": "CC[NH+](CC)CCNC(=O)NC1CC(C)N(c2ccccc2)C1", "properties": {"plogp": {"source": -2.07, "target": 1.23, "change": 3.3}, "qed": {"source": 0.7, "target": 0.94, "change": 0.24}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.99, "change": 0.31}, "mutagenicity":... | bbbp+plogp+qed | CC[NH+](CC)CCNC(=O)NC1CC(C)N(c2ccccc2)C1 | CC1CC(NC(=O)c2ccccc2)CN1c1ccccc1 | {
"plogp": {
"source": -2.07,
"target": 1.23,
"change": 3.3
},
"qed": {
"source": 0.7,
"target": 0.94,
"change": 0.24
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.99,
"change": 0.31
},
"mutagenicity": {
... | 1 | train | seen | CC1CC(NC(=O)c2ccccc2)CN1c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:59083a86ba3455ff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)Nc1cc(C(=O)Nc2ccc(F)cc2Cl)n[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> O=C(Nc1ccc(F)cc1Cl)c1cc(C(F)F)[nH]n1 </SMILES> | {"source_smiles": "CS(=O)(=O)Nc1cc(C(=O)Nc2ccc(F)cc2Cl)n[nH]1", "properties": {"plogp": {"source": 0.36, "target": 1.56, "change": 1.2}, "qed": {"source": 0.79, "target": 0.91, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.95, "change": 0.28}, "mutagenicity... | bbbp+plogp+qed | CS(=O)(=O)Nc1cc(C(=O)Nc2ccc(F)cc2Cl)n[nH]1 | O=C(Nc1ccc(F)cc1Cl)c1cc(C(F)F)[nH]n1 | {
"plogp": {
"source": 0.36,
"target": 1.56,
"change": 1.2
},
"qed": {
"source": 0.79,
"target": 0.91,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.95,
"change": 0.28
},
"mutagenicity": {
... | 5 | train | seen | O=C(Nc1ccc(F)cc1Cl)c1cc(C(F)F)[nH]n1 | bbbp+plogp+qed |
mumoinstruct:train:ee28c03175af8d9f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1onc(C)c1NC(=O)NC(C[NH+](C)C)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CCc1onc(C)c1NC(=O)NC(c1ccccc1)C1CCC1 </SMILES> | {"source_smiles": "CCc1onc(C)c1NC(=O)NC(C[NH+](C)C)c1ccccc1", "properties": {"plogp": {"source": -1.25, "target": 1.58, "change": 2.83}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.99, "change": 0.38}, "mutagenicity... | bbbp+plogp+qed | CCc1onc(C)c1NC(=O)NC(C[NH+](C)C)c1ccccc1 | CCc1onc(C)c1NC(=O)NC(c1ccccc1)C1CCC1 | {
"plogp": {
"source": -1.25,
"target": 1.58,
"change": 2.83
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.99,
"change": 0.38
},
"mutagenicity": {
... | 2 | train | seen | CCc1onc(C)c1NC(=O)NC(c1ccccc1)C1CCC1 | bbbp+plogp+qed |
mumoinstruct:train:bbf39fbbfe0bae50 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)C(=O)c1ccc(CNC2CCC([NH+](C)C)C2)[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CC1CC(NCc2ccc(C(=O)N(C)C)[nH]2)C1 </SMILES> | {"source_smiles": "CN(C)C(=O)c1ccc(CNC2CCC([NH+](C)C)C2)[nH]1", "properties": {"plogp": {"source": -3.36, "target": -0.09, "change": 3.27}, "qed": {"source": 0.7, "target": 0.83, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.48, "target": 0.96, "change": 0.48}, "mutagen... | bbbp+plogp+qed | CN(C)C(=O)c1ccc(CNC2CCC([NH+](C)C)C2)[nH]1 | CC1CC(NCc2ccc(C(=O)N(C)C)[nH]2)C1 | {
"plogp": {
"source": -3.36,
"target": -0.09,
"change": 3.27
},
"qed": {
"source": 0.7,
"target": 0.83,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.48,
"target": 0.96,
"change": 0.48
},
"mutagenicity... | 5 | train | seen | CC1CC(NCc2ccc(C(=O)N(C)C)[nH]2)C1 | bbbp+plogp+qed |
mumoinstruct:train:14fe91d3c93e736a | 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> O=C(CCN1CCN(c2ccccn2)CC1)Nc1ccccc1Cl </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1", "properties": {"plogp": {"source": 0.34, "target": 1.92, "change": 1.58}, "qed": {"source": 0.76, "target": 0.91, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.06, "change": 0.05}, "bbbp": {"source": 0.73, "target": 0.97, "change": 0.24}, "muta... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1 | O=C(CCN1CCN(c2ccccn2)CC1)Nc1ccccc1Cl | {
"plogp": {
"source": 0.34,
"target": 1.92,
"change": 1.58
},
"qed": {
"source": 0.76,
"target": 0.91,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.06,
"change": 0.05
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagenicit... | 4 | train | seen | O=C(CCN1CCN(c2ccccn2)CC1)Nc1ccccc1Cl | bbbp+plogp+qed |
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