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:22b3b27ec3a5d5f0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1CC[NH+](CC(C)CNC(=O)N(C)CC(C)O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CCN1CC[NH+](CC(C)CNC(=O)N(C)CC2CCCC2)CC1 </SMILES> | {"source_smiles": "CCN1CC[NH+](CC(C)CNC(=O)N(C)CC(C)O)CC1", "properties": {"plogp": {"source": -4.2, "target": -2.29, "change": 1.91}, "qed": {"source": 0.56, "target": 0.72, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.27, "target": 0.82, "change": 0.55}, "mutagenicity... | bbbp+plogp+qed | CCN1CC[NH+](CC(C)CNC(=O)N(C)CC(C)O)CC1 | CCN1CC[NH+](CC(C)CNC(=O)N(C)CC2CCCC2)CC1 | {
"plogp": {
"source": -4.2,
"target": -2.29,
"change": 1.91
},
"qed": {
"source": 0.56,
"target": 0.72,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.27,
"target": 0.82,
"change": 0.55
},
"mutagenicity"... | 1 | train | seen | CCN1CC[NH+](CC(C)CNC(=O)N(C)CC2CCCC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:13cede762311c514 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)c1ccc(NN=C2CCC(C)n3c2ncc(C(=O)O)c3=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(C)c1ccc(NN=C2CCC(C)n3c2ncc(C(=O)O)c3=O)cc1 </SMILES> | {"source_smiles": "CNC(=O)c1ccc(NN=C2CCC(C)n3c2ncc(C(=O)O)c3=O)cc1", "properties": {"plogp": {"source": -0.59, "target": 0.63, "change": 1.22}, "qed": {"source": 0.7, "target": 0.82, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.25, "target": 0.47, "change": 0.22}, "mutage... | bbbp+plogp+qed | CNC(=O)c1ccc(NN=C2CCC(C)n3c2ncc(C(=O)O)c3=O)cc1 | CC(C)c1ccc(NN=C2CCC(C)n3c2ncc(C(=O)O)c3=O)cc1 | {
"plogp": {
"source": -0.59,
"target": 0.63,
"change": 1.22
},
"qed": {
"source": 0.7,
"target": 0.82,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.25,
"target": 0.47,
"change": 0.22
},
"mutagenicity": {
... | 4 | train | seen | CC(C)c1ccc(NN=C2CCC(C)n3c2ncc(C(=O)O)c3=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:c69b77fa55ca73a9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1c(=O)n(C)c2cc(S(=O)(=O)NCCO)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CCCNS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C </SMILES> | {"source_smiles": "Cn1c(=O)n(C)c2cc(S(=O)(=O)NCCO)ccc21", "properties": {"plogp": {"source": -1.18, "target": -0.09, "change": 1.09}, "qed": {"source": 0.76, "target": 0.89, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.84, "change": 0.34}, "mutagenicity": {... | bbbp+plogp+qed | Cn1c(=O)n(C)c2cc(S(=O)(=O)NCCO)ccc21 | CCCNS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C | {
"plogp": {
"source": -1.18,
"target": -0.09,
"change": 1.09
},
"qed": {
"source": 0.76,
"target": 0.89,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.84,
"change": 0.34
},
"mutagenicity": {
... | 1 | train | seen | CCCNS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C | bbbp+plogp+qed |
mumoinstruct:train:0f4108947694a017 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)C1N2C(=O)c3ccccc3C2SC1(C)C)C(=O)N1CCN(C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC(C)NC(=O)C1N2C(=O)c3ccccc3C2SC1(C)C </SMILES> | {"source_smiles": "CC(NC(=O)C1N2C(=O)c3ccccc3C2SC1(C)C)C(=O)N1CCN(C)CC1", "properties": {"plogp": {"source": -1.13, "target": 0.08, "change": 1.21}, "qed": {"source": 0.8, "target": 0.91, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.37, "target": 0.74, "change": 0.37},... | bbbp+plogp+qed | CC(NC(=O)C1N2C(=O)c3ccccc3C2SC1(C)C)C(=O)N1CCN(C)CC1 | CC(C)NC(=O)C1N2C(=O)c3ccccc3C2SC1(C)C | {
"plogp": {
"source": -1.13,
"target": 0.08,
"change": 1.21
},
"qed": {
"source": 0.8,
"target": 0.91,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.37,
"target": 0.74,
"change": 0.37
},
"mutagenicity"... | 0 | train | seen | CC(C)NC(=O)C1N2C(=O)c3ccccc3C2SC1(C)C | bbbp+plogp+qed |
mumoinstruct:train:aa473f5a93ba4328 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(c1cccnc1)C(C)(C)[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> C[NH+](C)C(C)(C)C(Nc1cc(F)cc(F)c1)c1cccnc1 </SMILES> | {"source_smiles": "CNC(c1cccnc1)C(C)(C)[NH+](C)C", "properties": {"plogp": {"source": -2.48, "target": -0.55, "change": 1.93}, "qed": {"source": 0.74, "target": 0.89, "change": 0.15}, "drd2": {"source": 0.03, "target": 0.02, "change": -0.01}, "bbbp": {"source": 0.2, "target": 0.47, "change": 0.27}, "mutagenicity": {"so... | bbbp+plogp+qed | CNC(c1cccnc1)C(C)(C)[NH+](C)C | C[NH+](C)C(C)(C)C(Nc1cc(F)cc(F)c1)c1cccnc1 | {
"plogp": {
"source": -2.48,
"target": -0.55,
"change": 1.93
},
"qed": {
"source": 0.74,
"target": 0.89,
"change": 0.15
},
"drd2": {
"source": 0.03,
"target": 0.02,
"change": -0.01
},
"bbbp": {
"source": 0.2,
"target": 0.47,
"change": 0.27
},
"mutagenic... | 2 | train | seen | C[NH+](C)C(C)(C)C(Nc1cc(F)cc(F)c1)c1cccnc1 | bbbp+plogp+qed |
mumoinstruct:train:87e96069eaea60b1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)NC1CCS(=O)(=O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> O=C(Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)NC1CC1 </SMILES> | {"source_smiles": "O=C(Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)NC1CCS(=O)(=O)C1", "properties": {"plogp": {"source": 0.76, "target": 2.35, "change": 1.59}, "qed": {"source": 0.67, "target": 0.78, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.78, "change": 0.2... | bbbp+plogp+qed | O=C(Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)NC1CCS(=O)(=O)C1 | O=C(Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)NC1CC1 | {
"plogp": {
"source": 0.76,
"target": 2.35,
"change": 1.59
},
"qed": {
"source": 0.67,
"target": 0.78,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.78,
"change": 0.23
},
"mutagenicity": {
... | 0 | train | seen | O=C(Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)NC1CC1 | bbbp+plogp+qed |
mumoinstruct:train:bb0f5bfb6e49ce4e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C[NH+]2CCCC2CN1C(=O)Cc1ccc(C[NH3+])cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CC1C[NH+]2CCCC2CN1C(=O)Cc1ccc(C2=Cc3ccccc3OC2)cc1 </SMILES> | {"source_smiles": "CC1C[NH+]2CCCC2CN1C(=O)Cc1ccc(C[NH3+])cc1", "properties": {"plogp": {"source": -4.39, "target": -1.44, "change": 2.95}, "qed": {"source": 0.76, "target": 0.88, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.02, "change": 0.0}, "bbbp": {"source": 0.29, "target": 0.57, "change": 0.28}, "mutageni... | bbbp+plogp+qed | CC1C[NH+]2CCCC2CN1C(=O)Cc1ccc(C[NH3+])cc1 | CC1C[NH+]2CCCC2CN1C(=O)Cc1ccc(C2=Cc3ccccc3OC2)cc1 | {
"plogp": {
"source": -4.39,
"target": -1.44,
"change": 2.95
},
"qed": {
"source": 0.76,
"target": 0.88,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0.02,
"change": 0
},
"bbbp": {
"source": 0.29,
"target": 0.57,
"change": 0.28
},
"mutagenicity... | 0 | train | seen | CC1C[NH+]2CCCC2CN1C(=O)Cc1ccc(C2=Cc3ccccc3OC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:e1a7deac4d322d74 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)C(=O)Nc1nnc(CCc2nnc(NC(=O)C(C)C)s2)s1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CC(C)C(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1 </SMILES> | {"source_smiles": "CC(C)C(=O)Nc1nnc(CCc2nnc(NC(=O)C(C)C)s2)s1", "properties": {"plogp": {"source": 0.72, "target": 2.06, "change": 1.34}, "qed": {"source": 0.78, "target": 0.94, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.95, "change": 0.27}, "mutagenicit... | bbbp+plogp+qed | CC(C)C(=O)Nc1nnc(CCc2nnc(NC(=O)C(C)C)s2)s1 | CC(C)C(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1 | {
"plogp": {
"source": 0.72,
"target": 2.06,
"change": 1.34
},
"qed": {
"source": 0.78,
"target": 0.94,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.95,
"change": 0.27
},
"mutagenicity": {
... | 4 | train | seen | CC(C)C(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1 | bbbp+plogp+qed |
mumoinstruct:train:4f083cf71b0f64b4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc(CO)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> O=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc2ccccc2c1 </SMILES> | {"source_smiles": "O=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc(CO)cc1", "properties": {"plogp": {"source": -1.92, "target": -0.68, "change": 1.24}, "qed": {"source": 0.77, "target": 0.91, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.79, "change": 0.21}, "mutagenicity":... | bbbp+plogp+qed | O=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc(CO)cc1 | O=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc2ccccc2c1 | {
"plogp": {
"source": -1.92,
"target": -0.68,
"change": 1.24
},
"qed": {
"source": 0.77,
"target": 0.91,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.79,
"change": 0.21
},
"mutagenicity": {
... | 1 | train | seen | O=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc2ccccc2c1 | bbbp+plogp+qed |
mumoinstruct:train:c4a85f34b159e89d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)c1[nH]c(C)c(C(=O)O)c1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CCOC(=O)c1c(C)[nH]c(C(=O)OCc2ccccc2)c1C </SMILES> | {"source_smiles": "CCOC(=O)c1[nH]c(C)c(C(=O)O)c1C", "properties": {"plogp": {"source": 0.68, "target": 2.05, "change": 1.37}, "qed": {"source": 0.74, "target": 0.86, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.46, "target": 0.81, "change": 0.35}, "mutagenicity": {"source... | bbbp+plogp+qed | CCOC(=O)c1[nH]c(C)c(C(=O)O)c1C | CCOC(=O)c1c(C)[nH]c(C(=O)OCc2ccccc2)c1C | {
"plogp": {
"source": 0.68,
"target": 2.05,
"change": 1.37
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.46,
"target": 0.81,
"change": 0.35
},
"mutagenicity": {
... | 1 | train | seen | CCOC(=O)c1c(C)[nH]c(C(=O)OCc2ccccc2)c1C | bbbp+plogp+qed |
mumoinstruct:train:ab2d5f7aed1c2734 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(S(=O)(=O)NCC(C)(O)C[NH+](C)C)cc([N+](=O)[O-])c1F </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> Cc1cc(S(=O)(=O)NCC(C)(O)C(C)(C)C)cc([N+](=O)[O-])c1F </SMILES> | {"source_smiles": "Cc1cc(S(=O)(=O)NCC(C)(O)C[NH+](C)C)cc([N+](=O)[O-])c1F", "properties": {"plogp": {"source": -3.23, "target": -0.36, "change": 2.87}, "qed": {"source": 0.44, "target": 0.63, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.18, "target": 0.73, "change": 0.55}... | bbbp+plogp+qed | Cc1cc(S(=O)(=O)NCC(C)(O)C[NH+](C)C)cc([N+](=O)[O-])c1F | Cc1cc(S(=O)(=O)NCC(C)(O)C(C)(C)C)cc([N+](=O)[O-])c1F | {
"plogp": {
"source": -3.23,
"target": -0.36,
"change": 2.87
},
"qed": {
"source": 0.44,
"target": 0.63,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.18,
"target": 0.73,
"change": 0.55
},
"mutagenicity": {
... | 0 | train | seen | Cc1cc(S(=O)(=O)NCC(C)(O)C(C)(C)C)cc([N+](=O)[O-])c1F | bbbp+plogp+qed |
mumoinstruct:train:4f5dc3c0f4ef83a9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2S(N)(=O)=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC1CN(c2ccc([N+](=O)[O-])cc2S(N)(=O)=O)CC(C)O1 </SMILES> | {"source_smiles": "C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2S(N)(=O)=O)CC1", "properties": {"plogp": {"source": -3.13, "target": -1.01, "change": 2.12}, "qed": {"source": 0.53, "target": 0.65, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.27, "target": 0.77, "change": 0.5}, "mutag... | bbbp+plogp+qed | C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2S(N)(=O)=O)CC1 | CC1CN(c2ccc([N+](=O)[O-])cc2S(N)(=O)=O)CC(C)O1 | {
"plogp": {
"source": -3.13,
"target": -1.01,
"change": 2.12
},
"qed": {
"source": 0.53,
"target": 0.65,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.27,
"target": 0.77,
"change": 0.5
},
"mutagenicity": {
... | 2 | train | seen | CC1CN(c2ccc([N+](=O)[O-])cc2S(N)(=O)=O)CC(C)O1 | bbbp+plogp+qed |
mumoinstruct:train:3ad583d52e864084 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1cccnc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1cccc(Cl)c1 </SMILES> | {"source_smiles": "O=C(NCc1cccnc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1", "properties": {"plogp": {"source": 0.08, "target": 1.93, "change": 1.85}, "qed": {"source": 0.52, "target": 0.63, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.38, "change": 0.38}, "bbbp": {"source": 0.67, "target": 0.94, "change": 0.27}, ... | bbbp+plogp+qed | O=C(NCc1cccnc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1 | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1cccc(Cl)c1 | {
"plogp": {
"source": 0.08,
"target": 1.93,
"change": 1.85
},
"qed": {
"source": 0.52,
"target": 0.63,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.38,
"change": 0.38
},
"bbbp": {
"source": 0.67,
"target": 0.94,
"change": 0.27
},
"mutagenicity":... | 0 | train | seen | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1cccc(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:6760d1f44852164c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc2c(c1)OCCO2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCCO2 </SMILES> | {"source_smiles": "O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc2c(c1)OCCO2", "properties": {"plogp": {"source": 0.62, "target": 1.83, "change": 1.21}, "qed": {"source": 0.73, "target": 0.94, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.71, "target": 0.98, "change": 0.27}, "... | bbbp+plogp+qed | O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc2c(c1)OCCO2 | O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCCO2 | {
"plogp": {
"source": 0.62,
"target": 1.83,
"change": 1.21
},
"qed": {
"source": 0.73,
"target": 0.94,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.71,
"target": 0.98,
"change": 0.27
},
"mutagenicity":... | 2 | train | seen | O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCCO2 | bbbp+plogp+qed |
mumoinstruct:train:0846af213f22f249 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=C(O)c1cn(C2CC2)c2c(F)c(N3CCC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1O", "properties": {"plogp": {"source": -0.48, "target": 0.93, "change": 1.41}, "qed": {"source": 0.83, "target": 0.94, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.67, "change": 0.32},... | bbbp+plogp+qed | CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1O | O=C(O)c1cn(C2CC2)c2c(F)c(N3CCC3)c(F)cc2c1=O | {
"plogp": {
"source": -0.48,
"target": 0.93,
"change": 1.41
},
"qed": {
"source": 0.83,
"target": 0.94,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.67,
"change": 0.32
},
"mutagenicity"... | 1 | train | seen | O=C(O)c1cn(C2CC2)c2c(F)c(N3CCC3)c(F)cc2c1=O | bbbp+plogp+qed |
mumoinstruct:train:3f41095bbb497b73 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH2+]C(C)c1cccc(NC(=O)NC2CCOC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> O=C(Nc1cccc(Br)c1)NC1CCOC1 </SMILES> | {"source_smiles": "C[NH2+]C(C)c1cccc(NC(=O)NC2CCOC2)c1", "properties": {"plogp": {"source": -1.69, "target": 0.82, "change": 2.51}, "qed": {"source": 0.75, "target": 0.88, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.78, "target": 0.99, "change": 0.21}, "mutagenicity": {"... | bbbp+plogp+qed | C[NH2+]C(C)c1cccc(NC(=O)NC2CCOC2)c1 | O=C(Nc1cccc(Br)c1)NC1CCOC1 | {
"plogp": {
"source": -1.69,
"target": 0.82,
"change": 2.51
},
"qed": {
"source": 0.75,
"target": 0.88,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.78,
"target": 0.99,
"change": 0.21
},
"mutagenicity": {
... | 4 | train | seen | O=C(Nc1cccc(Br)c1)NC1CCOC1 | bbbp+plogp+qed |
mumoinstruct:train:f013a6ec0e72017a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)CNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> O=C(NCC1CCCN1S(=O)(=O)c1cccs1)c1c(F)cccc1F </SMILES> | {"source_smiles": "CC(C)CNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1", "properties": {"plogp": {"source": -0.74, "target": 0.64, "change": 1.38}, "qed": {"source": 0.72, "target": 0.86, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.96, "change": 0.25}, "mutagenici... | bbbp+plogp+qed | CC(C)CNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1 | O=C(NCC1CCCN1S(=O)(=O)c1cccs1)c1c(F)cccc1F | {
"plogp": {
"source": -0.74,
"target": 0.64,
"change": 1.38
},
"qed": {
"source": 0.72,
"target": 0.86,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.96,
"change": 0.25
},
"mutagenicity": {
... | 4 | train | seen | O=C(NCC1CCCN1S(=O)(=O)c1cccs1)c1c(F)cccc1F | bbbp+plogp+qed |
mumoinstruct:train:b9d33c8edad87ec6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cn1cnnn1)N1CCCC([NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC(C)CC(=O)N1CCCC([NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 </SMILES> | {"source_smiles": "O=C(Cn1cnnn1)N1CCCC([NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)C1", "properties": {"plogp": {"source": -3.5, "target": -1.67, "change": 1.83}, "qed": {"source": 0.66, "target": 0.82, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.57, "target": 0.83, "change": 0.26}... | bbbp+plogp+qed | O=C(Cn1cnnn1)N1CCCC([NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 | CC(C)CC(=O)N1CCCC([NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 | {
"plogp": {
"source": -3.5,
"target": -1.67,
"change": 1.83
},
"qed": {
"source": 0.66,
"target": 0.82,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.57,
"target": 0.83,
"change": 0.26
},
"mutagenicity"... | 2 | train | seen | CC(C)CC(=O)N1CCCC([NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:8f69e223c2f4e174 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(CCNC(=O)C(C)SC)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CCC(C)C(=O)N1CCN(CCNC(=O)C(C)SC)CC1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(CCNC(=O)C(C)SC)CC1", "properties": {"plogp": {"source": -3.7, "target": -0.72, "change": 2.98}, "qed": {"source": 0.65, "target": 0.76, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.38, "target": 0.83, "change": 0.45}, "mutagenicity": {"so... | bbbp+plogp+qed | CC[NH+]1CCN(CCNC(=O)C(C)SC)CC1 | CCC(C)C(=O)N1CCN(CCNC(=O)C(C)SC)CC1 | {
"plogp": {
"source": -3.7,
"target": -0.72,
"change": 2.98
},
"qed": {
"source": 0.65,
"target": 0.76,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.38,
"target": 0.83,
"change": 0.45
},
"mutagenicity... | 1 | train | seen | CCC(C)C(=O)N1CCN(CCNC(=O)C(C)SC)CC1 | bbbp+plogp+qed |
mumoinstruct:train:413f772003456b85 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(Cc1ccncc1)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": -20.2, "change": 1.4}, "qed": {"source": 0.34, "target": 0.63, "change": 0.29}, "drd2": {"source": 0.06, "target": 0.63, "change": 0.57}, "bbbp": {"source": 0.52, "target": 0.79, "chang... | bbbp+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(Cc1ccncc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -20.2,
"change": 1.4
},
"qed": {
"source": 0.34,
"target": 0.63,
"change": 0.29
},
"drd2": {
"source": 0.06,
"target": 0.63,
"change": 0.57
},
"bbbp": {
"source": 0.52,
"target": 0.79,
"change": 0.27
},
"mutagenici... | 5 | train | seen | O=C(Cc1ccncc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+plogp+qed |
mumoinstruct:train:2b50fdd7461451dc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)c1sc(NC(=O)c2cccc(NS(C)(=O)=O)c2)c(C#N)c1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CCOC(=O)c1sc(NC(=O)c2cccc(Cl)c2)c(C#N)c1C </SMILES> | {"source_smiles": "CCOC(=O)c1sc(NC(=O)c2cccc(NS(C)(=O)=O)c2)c(C#N)c1C", "properties": {"plogp": {"source": 1.29, "target": 2.39, "change": 1.1}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.79, "change": 0.25}, "muta... | bbbp+plogp+qed | CCOC(=O)c1sc(NC(=O)c2cccc(NS(C)(=O)=O)c2)c(C#N)c1C | CCOC(=O)c1sc(NC(=O)c2cccc(Cl)c2)c(C#N)c1C | {
"plogp": {
"source": 1.29,
"target": 2.39,
"change": 1.1
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.79,
"change": 0.25
},
"mutagenicity": {
... | 2 | train | seen | CCOC(=O)c1sc(NC(=O)c2cccc(Cl)c2)c(C#N)c1C | bbbp+plogp+qed |
mumoinstruct:train:9cb8b98b14b7c246 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)C1=C([O-])C(=O)N(CC[NH2+]CCO)C1c1cccc(F)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CCCN1C(=O)C([O-])=C(C(C)=O)C1c1cccc(F)c1 </SMILES> | {"source_smiles": "CC(=O)C1=C([O-])C(=O)N(CC[NH2+]CCO)C1c1cccc(F)c1", "properties": {"plogp": {"source": -3.94, "target": -0.7, "change": 3.24}, "qed": {"source": 0.6, "target": 0.83, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.98, "change": 0.59}, "mutag... | bbbp+plogp+qed | CC(=O)C1=C([O-])C(=O)N(CC[NH2+]CCO)C1c1cccc(F)c1 | CCCN1C(=O)C([O-])=C(C(C)=O)C1c1cccc(F)c1 | {
"plogp": {
"source": -3.94,
"target": -0.7,
"change": 3.24
},
"qed": {
"source": 0.6,
"target": 0.83,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.98,
"change": 0.59
},
"mutagenicity": {
... | 2 | train | seen | CCCN1C(=O)C([O-])=C(C(C)=O)C1c1cccc(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:bc59de67b22a7afd | 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(O)(C(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": 1.11, "change": 1.12}, "qed": {"source": 0.34, "target": 0.54, "change": 0.2}, "drd2": {"source": 0.31, "target": 0.03, "change": -0.28}, "bbbp": {"source": 0.45, "target": 0.69, "chang... | bbbp+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOCCO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(O)(C(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.01,
"target": 1.11,
"change": 1.12
},
"qed": {
"source": 0.34,
"target": 0.54,
"change": 0.2
},
"drd2": {
"source": 0.31,
"target": 0.03,
"change": -0.28
},
"bbbp": {
"source": 0.45,
"target": 0.69,
"change": 0.24
},
"mutagenici... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(O)(C(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:1255903ab50eb436 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCCC1c1nnc2n1CC[NH+](CCO)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CC(=O)N1CCCC1c1nnc2n1CC[NH+](C1CCCC1)CC2 </SMILES> | {"source_smiles": "CC(=O)N1CCCC1c1nnc2n1CC[NH+](CCO)CC2", "properties": {"plogp": {"source": -8.04, "target": -6.56, "change": 1.48}, "qed": {"source": 0.7, "target": 0.86, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.09, "target": 0.47, "change": 0.38}, "mutagenicity":... | bbbp+plogp+qed | CC(=O)N1CCCC1c1nnc2n1CC[NH+](CCO)CC2 | CC(=O)N1CCCC1c1nnc2n1CC[NH+](C1CCCC1)CC2 | {
"plogp": {
"source": -8.04,
"target": -6.56,
"change": 1.48
},
"qed": {
"source": 0.7,
"target": 0.86,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.09,
"target": 0.47,
"change": 0.38
},
"mutagenicity"... | 2 | train | seen | CC(=O)N1CCCC1c1nnc2n1CC[NH+](C1CCCC1)CC2 | bbbp+plogp+qed |
mumoinstruct:train:5fe04e0d690c517e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1c(Cc2cc(C)cc(C)c2)n(COCCO)c(=O)[nH]c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCSCn1c(Cc2cc(C)cc(C)c2)c(CC)c(=O)[nH]c1=O </SMILES> | {"source_smiles": "CCc1c(Cc2cc(C)cc(C)c2)n(COCCO)c(=O)[nH]c1=O", "properties": {"plogp": {"source": -0.15, "target": 0.85, "change": 1.0}, "qed": {"source": 0.75, "target": 0.88, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.8, "change": 0.2}, "mutagenicity"... | bbbp+plogp+qed | CCc1c(Cc2cc(C)cc(C)c2)n(COCCO)c(=O)[nH]c1=O | CCSCn1c(Cc2cc(C)cc(C)c2)c(CC)c(=O)[nH]c1=O | {
"plogp": {
"source": -0.15,
"target": 0.85,
"change": 1
},
"qed": {
"source": 0.75,
"target": 0.88,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.8,
"change": 0.2
},
"mutagenicity": {
"sou... | 1 | train | seen | CCSCn1c(Cc2cc(C)cc(C)c2)c(CC)c(=O)[nH]c1=O | bbbp+plogp+qed |
mumoinstruct:train:7649784dba5dd879 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (pena... | <SMILES> CC(C)Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -18.13, "change": 10.68}, "qed": {"source": 0.26, "target": 0.45, "change": 0.19}, "drd2": {"source": 0.04, "target": 0.62, "change": 0.58}, "bbbp": {"source": 0... | bbbp+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | CC(C)Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -28.81,
"target": -18.13,
"change": 10.68
},
"qed": {
"source": 0.26,
"target": 0.45,
"change": 0.19
},
"drd2": {
"source": 0.04,
"target": 0.62,
"change": 0.58
},
"bbbp": {
"source": 0.57,
"target": 0.94,
"change": 0.37
},
"mutage... | 1 | train | seen | CC(C)Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+plogp+qed |
mumoinstruct:train:79217f90fc7a0c19 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Cn1cc[nH+]c1)NC(=O)NC(C)c1ccc(-n2cncn2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC(NC(=O)NC(C)C(C)C)c1ccc(-n2cncn2)cc1 </SMILES> | {"source_smiles": "CC(Cn1cc[nH+]c1)NC(=O)NC(C)c1ccc(-n2cncn2)cc1", "properties": {"plogp": {"source": -1.73, "target": 0.47, "change": 2.2}, "qed": {"source": 0.71, "target": 0.89, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.27, "target": 0.73, "change": 0.46}, "mutageni... | bbbp+plogp+qed | CC(Cn1cc[nH+]c1)NC(=O)NC(C)c1ccc(-n2cncn2)cc1 | CC(NC(=O)NC(C)C(C)C)c1ccc(-n2cncn2)cc1 | {
"plogp": {
"source": -1.73,
"target": 0.47,
"change": 2.2
},
"qed": {
"source": 0.71,
"target": 0.89,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.27,
"target": 0.73,
"change": 0.46
},
"mutagenicity": {
... | 4 | train | seen | CC(NC(=O)NC(C)C(C)C)c1ccc(-n2cncn2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:67632ea1d061a28c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC2=NC(=O)C(CC(=O)O)S2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> Cc1ccc(NC2=NC(=O)C(CC(=O)O)S2)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC2=NC(=O)C(CC(=O)O)S2)cc1", "properties": {"plogp": {"source": -1.06, "target": 0.29, "change": 1.35}, "qed": {"source": 0.72, "target": 0.87, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.44, "target": 0.79, "change": 0.35}, "mutagenici... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC2=NC(=O)C(CC(=O)O)S2)cc1 | Cc1ccc(NC2=NC(=O)C(CC(=O)O)S2)cc1 | {
"plogp": {
"source": -1.06,
"target": 0.29,
"change": 1.35
},
"qed": {
"source": 0.72,
"target": 0.87,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.44,
"target": 0.79,
"change": 0.35
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccc(NC2=NC(=O)C(CC(=O)O)S2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:5c85adcff8eb52c8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C)N=C(N)N=C(N)N1c1cccc(C(=O)O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CC1(C)N=C(N)N=C(N)N1c1cccc(CCc2ccccc2)c1 </SMILES> | {"source_smiles": "CC1(C)N=C(N)N=C(N)N1c1cccc(C(=O)O)c1", "properties": {"plogp": {"source": -0.6, "target": 1.07, "change": 1.67}, "qed": {"source": 0.72, "target": 0.91, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.92, "change": 0.43}, "mutagenicity": {"... | bbbp+plogp+qed | CC1(C)N=C(N)N=C(N)N1c1cccc(C(=O)O)c1 | CC1(C)N=C(N)N=C(N)N1c1cccc(CCc2ccccc2)c1 | {
"plogp": {
"source": -0.6,
"target": 1.07,
"change": 1.67
},
"qed": {
"source": 0.72,
"target": 0.91,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.92,
"change": 0.43
},
"mutagenicity": {
... | 0 | train | seen | CC1(C)N=C(N)N=C(N)N1c1cccc(CCc2ccccc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:dc96cddce9ba3dbd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1cccc(NC(=O)c2cc(O)nc(O)n2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cc1cnc(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cn1 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1cccc(NC(=O)c2cc(O)nc(O)n2)c1", "properties": {"plogp": {"source": -0.56, "target": 0.53, "change": 1.09}, "qed": {"source": 0.73, "target": 0.92, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.42, "target": 0.85, "change": 0.43}, "mutageni... | bbbp+plogp+qed | CN(C)S(=O)(=O)c1cccc(NC(=O)c2cc(O)nc(O)n2)c1 | Cc1cnc(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cn1 | {
"plogp": {
"source": -0.56,
"target": 0.53,
"change": 1.09
},
"qed": {
"source": 0.73,
"target": 0.92,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.42,
"target": 0.85,
"change": 0.43
},
"mutagenicity": {
... | 4 | train | seen | Cc1cnc(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cn1 | bbbp+plogp+qed |
mumoinstruct:train:4fa06206c4163c88 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1O)CCC1C2CCC2(C)C(O)C(O)CC12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> COc1cc2c(cc1O)CCC1C2CCC2(C)C(C(C)=O)CCC12 </SMILES> | {"source_smiles": "COc1cc2c(cc1O)CCC1C2CCC2(C)C(O)C(O)CC12", "properties": {"plogp": {"source": -0.78, "target": 0.79, "change": 1.57}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.11, "target": 0.04, "change": -0.07}, "bbbp": {"source": 0.71, "target": 0.93, "change": 0.22}, "mutagenic... | bbbp+plogp+qed | COc1cc2c(cc1O)CCC1C2CCC2(C)C(O)C(O)CC12 | COc1cc2c(cc1O)CCC1C2CCC2(C)C(C(C)=O)CCC12 | {
"plogp": {
"source": -0.78,
"target": 0.79,
"change": 1.57
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0.11,
"target": 0.04,
"change": -0.07
},
"bbbp": {
"source": 0.71,
"target": 0.93,
"change": 0.22
},
"mutagenic... | 2 | train | seen | COc1cc2c(cc1O)CCC1C2CCC2(C)C(C(C)=O)CCC12 | bbbp+plogp+qed |
mumoinstruct:train:110195f2bcc66c76 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]C1CCC(NC(=O)C2CCS(=O)(=O)CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CC(C)C(=O)NC1CCC(NC(=O)C2CCS(=O)(=O)CC2)C1 </SMILES> | {"source_smiles": "[NH3+]C1CCC(NC(=O)C2CCS(=O)(=O)CC2)C1", "properties": {"plogp": {"source": -3.25, "target": -1.27, "change": 1.98}, "qed": {"source": 0.67, "target": 0.79, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.68, "change": 0.2}, "mutagenicity": ... | bbbp+plogp+qed | [NH3+]C1CCC(NC(=O)C2CCS(=O)(=O)CC2)C1 | CC(C)C(=O)NC1CCC(NC(=O)C2CCS(=O)(=O)CC2)C1 | {
"plogp": {
"source": -3.25,
"target": -1.27,
"change": 1.98
},
"qed": {
"source": 0.67,
"target": 0.79,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.68,
"change": 0.2
},
"mutagenicity": {
... | 5 | train | seen | CC(C)C(=O)NC1CCC(NC(=O)C2CCS(=O)(=O)CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:b09af892e0e006f2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1OCCC1C(=O)Nc1cccc(CC(=O)N2CC[NH+](C)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC1OCCC1C(=O)Nc1cccc(CS(C)(=O)=O)c1 </SMILES> | {"source_smiles": "CC1OCCC1C(=O)Nc1cccc(CC(=O)N2CC[NH+](C)CC2)c1", "properties": {"plogp": {"source": -2.82, "target": -0.48, "change": 2.34}, "qed": {"source": 0.8, "target": 0.92, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.32, "target": 0.97, "change": 0.65}, "mutagen... | bbbp+plogp+qed | CC1OCCC1C(=O)Nc1cccc(CC(=O)N2CC[NH+](C)CC2)c1 | CC1OCCC1C(=O)Nc1cccc(CS(C)(=O)=O)c1 | {
"plogp": {
"source": -2.82,
"target": -0.48,
"change": 2.34
},
"qed": {
"source": 0.8,
"target": 0.92,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.32,
"target": 0.97,
"change": 0.65
},
"mutagenicity": {
... | 1 | train | seen | CC1OCCC1C(=O)Nc1cccc(CS(C)(=O)=O)c1 | bbbp+plogp+qed |
mumoinstruct:train:e2a00475c7dbc04f | 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> OC(CN1CCN(c2ccccc2F)CC1)c1ccc(F)cc1 </SMILES> | {"source_smiles": "[NH3+]CC(O)CN1CCN(c2ccccc2F)CC1", "properties": {"plogp": {"source": -1.75, "target": 1.32, "change": 3.07}, "qed": {"source": 0.77, "target": 0.94, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.47, "change": 0.47}, "bbbp": {"source": 0.63, "target": 0.96, "change": 0.33}, "mutagenicity": {"so... | bbbp+plogp+qed | [NH3+]CC(O)CN1CCN(c2ccccc2F)CC1 | OC(CN1CCN(c2ccccc2F)CC1)c1ccc(F)cc1 | {
"plogp": {
"source": -1.75,
"target": 1.32,
"change": 3.07
},
"qed": {
"source": 0.77,
"target": 0.94,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0.47,
"change": 0.47
},
"bbbp": {
"source": 0.63,
"target": 0.96,
"change": 0.33
},
"mutagenicity"... | 2 | train | seen | OC(CN1CCN(c2ccccc2F)CC1)c1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:9fc3604c46c7378f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(Cl)cc1NS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> COc1ccc(Cl)cc1NS(=O)(=O)c1c(C)cc(C)cc1C </SMILES> | {"source_smiles": "COc1ccc(Cl)cc1NS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O", "properties": {"plogp": {"source": -0.07, "target": 2.65, "change": 2.72}, "qed": {"source": 0.76, "target": 0.91, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.37, "target": 0.75, "change": 0.38}, "mutag... | bbbp+plogp+qed | COc1ccc(Cl)cc1NS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O | COc1ccc(Cl)cc1NS(=O)(=O)c1c(C)cc(C)cc1C | {
"plogp": {
"source": -0.07,
"target": 2.65,
"change": 2.72
},
"qed": {
"source": 0.76,
"target": 0.91,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.37,
"target": 0.75,
"change": 0.38
},
"mutagenicity": {
... | 2 | train | seen | COc1ccc(Cl)cc1NS(=O)(=O)c1c(C)cc(C)cc1C | bbbp+plogp+qed |
mumoinstruct:train:4a0e839c202bbeda | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1CN=C(NCC2CCCc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> NCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21 </SMILES> | {"source_smiles": "O=C1CN=C(NCC2CCCc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)N1", "properties": {"plogp": {"source": -0.28, "target": 0.97, "change": 1.25}, "qed": {"source": 0.82, "target": 0.95, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.48, "change": 0.47}, "bbbp": {"source": 0.69, "target": 0.93, "change": 0.24}, ... | bbbp+plogp+qed | O=C1CN=C(NCC2CCCc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)N1 | NCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21 | {
"plogp": {
"source": -0.28,
"target": 0.97,
"change": 1.25
},
"qed": {
"source": 0.82,
"target": 0.95,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.48,
"change": 0.47
},
"bbbp": {
"source": 0.69,
"target": 0.93,
"change": 0.24
},
"mutagenici... | 4 | train | seen | NCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21 | bbbp+plogp+qed |
mumoinstruct:train:990b9dd5556297bc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COS(=O)(=O)c1ccc(CN2CCN(c3ccc(OC(C)C)c(NC(=O)c4cnccn4)c3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incr... | <SMILES> CC(C)Oc1ccc(N2CCN(Cc3ccc(Cl)cc3)CC2)cc1NC(=O)c1cnccn1 </SMILES> | {"source_smiles": "COS(=O)(=O)c1ccc(CN2CCN(c3ccc(OC(C)C)c(NC(=O)c4cnccn4)c3)CC2)cc1", "properties": {"plogp": {"source": 1.28, "target": 2.54, "change": 1.26}, "qed": {"source": 0.42, "target": 0.55, "change": 0.13}, "drd2": {"source": 0.03, "target": 0.41, "change": 0.38}, "bbbp": {"source": 0.44, "target": 0.7, "chan... | bbbp+plogp+qed | COS(=O)(=O)c1ccc(CN2CCN(c3ccc(OC(C)C)c(NC(=O)c4cnccn4)c3)CC2)cc1 | CC(C)Oc1ccc(N2CCN(Cc3ccc(Cl)cc3)CC2)cc1NC(=O)c1cnccn1 | {
"plogp": {
"source": 1.28,
"target": 2.54,
"change": 1.26
},
"qed": {
"source": 0.42,
"target": 0.55,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 0.41,
"change": 0.38
},
"bbbp": {
"source": 0.44,
"target": 0.7,
"change": 0.26
},
"mutagenicity... | 0 | train | seen | CC(C)Oc1ccc(N2CCN(Cc3ccc(Cl)cc3)CC2)cc1NC(=O)c1cnccn1 | bbbp+plogp+qed |
mumoinstruct:train:8fc9af336b9aad8b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCC([NH2+]C(C)c2ccc3[nH]c(=O)[nH]c3c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(=O)N1CCC([NH2+]C(C)c2ccc(C)c(F)c2)C1 </SMILES> | {"source_smiles": "CC(=O)N1CCC([NH2+]C(C)c2ccc3[nH]c(=O)[nH]c3c2)C1", "properties": {"plogp": {"source": -2.8, "target": -1.69, "change": 1.11}, "qed": {"source": 0.75, "target": 0.88, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.26, "target": 0.96, "change": 0.7}, "mut... | bbbp+plogp+qed | CC(=O)N1CCC([NH2+]C(C)c2ccc3[nH]c(=O)[nH]c3c2)C1 | CC(=O)N1CCC([NH2+]C(C)c2ccc(C)c(F)c2)C1 | {
"plogp": {
"source": -2.8,
"target": -1.69,
"change": 1.11
},
"qed": {
"source": 0.75,
"target": 0.88,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.26,
"target": 0.96,
"change": 0.7
},
"mutagenicity":... | 2 | train | seen | CC(=O)N1CCC([NH2+]C(C)c2ccc(C)c(F)c2)C1 | bbbp+plogp+qed |
mumoinstruct:train:0ba8b55d11ccfa1c | 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(S(=O)(=O)NC(=O)Nc2ccc(F)c(F)c2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1", "properties": {"plogp": {"source": 0.61, "target": 1.87, "change": 1.26}, "qed": {"source": 0.74, "target": 0.91, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.42, "target": 0.8, "change": 0.38}, "mutagen... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(F)c(F)c2)cc1 | {
"plogp": {
"source": 0.61,
"target": 1.87,
"change": 1.26
},
"qed": {
"source": 0.74,
"target": 0.91,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.42,
"target": 0.8,
"change": 0.38
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(F)c(F)c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:a0244b88624021de | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)cc3)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> COc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "COc1cccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)cc3)CC2)c1", "properties": {"plogp": {"source": 0.75, "target": 2.33, "change": 1.58}, "qed": {"source": 0.78, "target": 0.95, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}, "muta... | bbbp+plogp+qed | COc1cccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)cc3)CC2)c1 | COc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1 | {
"plogp": {
"source": 0.75,
"target": 2.33,
"change": 1.58
},
"qed": {
"source": 0.78,
"target": 0.95,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenicity": {
... | 0 | train | seen | COc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:f80556d95f9ba9d7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCC(CCNC(=O)NCC(O)C2CCOCC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CCC(CC)CCNC(=O)NCC(O)C1CCOCC1 </SMILES> | {"source_smiles": "CC[NH+]1CCC(CCNC(=O)NCC(O)C2CCOCC2)CC1", "properties": {"plogp": {"source": -3.0, "target": -0.19, "change": 2.81}, "qed": {"source": 0.52, "target": 0.64, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.38, "target": 0.97, "change": 0.59}, "mutagenicit... | bbbp+plogp+qed | CC[NH+]1CCC(CCNC(=O)NCC(O)C2CCOCC2)CC1 | CCC(CC)CCNC(=O)NCC(O)C1CCOCC1 | {
"plogp": {
"source": -3,
"target": -0.19,
"change": 2.81
},
"qed": {
"source": 0.52,
"target": 0.64,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.38,
"target": 0.97,
"change": 0.59
},
"mutagenicity":... | 1 | train | seen | CCC(CC)CCNC(=O)NCC(O)C1CCOCC1 | bbbp+plogp+qed |
mumoinstruct:train:bd5b7befd034a3ae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1cccc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> O=C(Nc1ccc(F)c(Cl)c1)C1CC(=O)N(Cc2ccco2)C1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1cccc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)c1", "properties": {"plogp": {"source": -0.4, "target": 1.19, "change": 1.59}, "qed": {"source": 0.82, "target": 0.93, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.94, "change": 0.27}, "mutage... | bbbp+plogp+qed | NS(=O)(=O)c1cccc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)c1 | O=C(Nc1ccc(F)c(Cl)c1)C1CC(=O)N(Cc2ccco2)C1 | {
"plogp": {
"source": -0.4,
"target": 1.19,
"change": 1.59
},
"qed": {
"source": 0.82,
"target": 0.93,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.94,
"change": 0.27
},
"mutagenicity": {
... | 4 | train | seen | O=C(Nc1ccc(F)c(Cl)c1)C1CC(=O)N(Cc2ccco2)C1 | bbbp+plogp+qed |
mumoinstruct:train:68c5d2e4984c033a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC[NH+](CCCNC(=O)Nc2ccccc2C(=O)N2CCCCC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCCNC(=O)Nc1ccccc1C(=O)N1CCCCC1 </SMILES> | {"source_smiles": "CC1CC[NH+](CCCNC(=O)Nc2ccccc2C(=O)N2CCCCC2)CC1", "properties": {"plogp": {"source": -0.14, "target": 2.01, "change": 2.15}, "qed": {"source": 0.65, "target": 0.9, "change": 0.25}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.7, "target": 0.99, "change": 0.29}, "mutag... | bbbp+plogp+qed | CC1CC[NH+](CCCNC(=O)Nc2ccccc2C(=O)N2CCCCC2)CC1 | CCCNC(=O)Nc1ccccc1C(=O)N1CCCCC1 | {
"plogp": {
"source": -0.14,
"target": 2.01,
"change": 2.15
},
"qed": {
"source": 0.65,
"target": 0.9,
"change": 0.25
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.7,
"target": 0.99,
"change": 0.29
},
"mutagenicity":... | 0 | train | seen | CCCNC(=O)Nc1ccccc1C(=O)N1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:311af7554d5f6a8a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NC(CC(=O)NCC2CCCO2)c2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> O=C(CC(c1ccccc1)c1ccccc1)NCC1CCCO1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NC(CC(=O)NCC2CCCO2)c2ccccc2)cc1", "properties": {"plogp": {"source": 0.65, "target": 1.76, "change": 1.11}, "qed": {"source": 0.71, "target": 0.89, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.97, "change": 0.29}, "mutage... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NC(CC(=O)NCC2CCCO2)c2ccccc2)cc1 | O=C(CC(c1ccccc1)c1ccccc1)NCC1CCCO1 | {
"plogp": {
"source": 0.65,
"target": 1.76,
"change": 1.11
},
"qed": {
"source": 0.71,
"target": 0.89,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.97,
"change": 0.29
},
"mutagenicity": {
... | 4 | train | seen | O=C(CC(c1ccccc1)c1ccccc1)NCC1CCCO1 | bbbp+plogp+qed |
mumoinstruct:train:f7c163df2f5dc1dd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> CC(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1", "properties": {"plogp": {"source": 0.14, "target": 1.25, "change": 1.11}, "qed": {"source": 0.59, "target": 0.74, "change": 0.15}, "drd2": {"source": 0.3, "target": 0.83, "change": 0.53}, "bbbp": {"source": 0.68, "target": 0.97, "change": ... | bbbp+plogp+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 | CC(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": 0.14,
"target": 1.25,
"change": 1.11
},
"qed": {
"source": 0.59,
"target": 0.74,
"change": 0.15
},
"drd2": {
"source": 0.3,
"target": 0.83,
"change": 0.53
},
"bbbp": {
"source": 0.68,
"target": 0.97,
"change": 0.29
},
"mutagenicity... | 1 | train | seen | CC(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:470480df6a7c842c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(N)cc1NC(=O)c1ccc(N)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> COc1ccc(N)cc1NC(=O)c1ccc(Cl)cc1Cl </SMILES> | {"source_smiles": "COc1ccc(N)cc1NC(=O)c1ccc(N)cc1", "properties": {"plogp": {"source": 1.58, "target": 2.72, "change": 1.14}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.63, "target": 0.91, "change": 0.28}, "mutagenicity": {"source... | bbbp+plogp+qed | COc1ccc(N)cc1NC(=O)c1ccc(N)cc1 | COc1ccc(N)cc1NC(=O)c1ccc(Cl)cc1Cl | {
"plogp": {
"source": 1.58,
"target": 2.72,
"change": 1.14
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.63,
"target": 0.91,
"change": 0.28
},
"mutagenicity": {
... | 4 | train | seen | COc1ccc(N)cc1NC(=O)c1ccc(Cl)cc1Cl | bbbp+plogp+qed |
mumoinstruct:train:eb8acc2bfd345fe0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nn1cnnc1)c1ccncc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain ... | <SMILES> CC(C)(C)c1ccc(C(=O)Nn2cnnc2)cc1 </SMILES> | {"source_smiles": "O=C(Nn1cnnc1)c1ccncc1", "properties": {"plogp": {"source": -0.88, "target": 0.69, "change": 1.57}, "qed": {"source": 0.72, "target": 0.88, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.62, "target": 0.88, "change": 0.26}, "mutagenicity": {"source": 0.19,... | bbbp+plogp+qed | O=C(Nn1cnnc1)c1ccncc1 | CC(C)(C)c1ccc(C(=O)Nn2cnnc2)cc1 | {
"plogp": {
"source": -0.88,
"target": 0.69,
"change": 1.57
},
"qed": {
"source": 0.72,
"target": 0.88,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 0.88,
"change": 0.26
},
"mutagenicity": {
... | 2 | train | seen | CC(C)(C)c1ccc(C(=O)Nn2cnnc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:88a7d6bc4311e0eb | 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(C)c1ccccc1 </SMILES> | {"source_smiles": "CCc1onc(C)c1NC(=O)NC(C[NH+](C)C)c1ccccc1", "properties": {"plogp": {"source": -1.25, "target": 1.28, "change": 2.53}, "qed": {"source": 0.76, "target": 0.9, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.97, "change": 0.36}, "mutagenicity"... | bbbp+plogp+qed | CCc1onc(C)c1NC(=O)NC(C[NH+](C)C)c1ccccc1 | CCc1onc(C)c1NC(=O)NC(C)c1ccccc1 | {
"plogp": {
"source": -1.25,
"target": 1.28,
"change": 2.53
},
"qed": {
"source": 0.76,
"target": 0.9,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.97,
"change": 0.36
},
"mutagenicity": {
... | 4 | train | seen | CCc1onc(C)c1NC(=O)NC(C)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:ad38caca33770ff1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3nc(N4CC5CCC(C4)O5)ncc3F)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3nc(C)ccc3F)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3nc(N4CC5CCC(C4)O5)ncc3F)C2)cc1", "properties": {"plogp": {"source": -1.35, "target": 0.87, "change": 2.22}, "qed": {"source": 0.72, "target": 0.89, "change": 0.17}, "drd2": {"source": 0.03, "target": 0.0, "change": -0.03}, "bbbp": {"source": 0.69, "target": 0.91, "change": 0... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3nc(N4CC5CCC(C4)O5)ncc3F)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3nc(C)ccc3F)C2)cc1 | {
"plogp": {
"source": -1.35,
"target": 0.87,
"change": 2.22
},
"qed": {
"source": 0.72,
"target": 0.89,
"change": 0.17
},
"drd2": {
"source": 0.03,
"target": 0,
"change": -0.03
},
"bbbp": {
"source": 0.69,
"target": 0.91,
"change": 0.22
},
"mutagenicity... | 1 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3nc(C)ccc3F)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:e1854f1c65f80b64 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(C2CC[NH+](Cc3ccc(OC)c(SC)c3)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> COc1ccc(C[NH+]2CCC(N3CCCC3)C2)cc1SC </SMILES> | {"source_smiles": "CC[NH+]1CCN(C2CC[NH+](Cc3ccc(OC)c(SC)c3)C2)CC1", "properties": {"plogp": {"source": -4.42, "target": -1.83, "change": 2.59}, "qed": {"source": 0.69, "target": 0.83, "change": 0.14}, "drd2": {"source": 0.04, "target": 0.22, "change": 0.18}, "bbbp": {"source": 0.3, "target": 0.63, "change": 0.33}, "mut... | bbbp+plogp+qed | CC[NH+]1CCN(C2CC[NH+](Cc3ccc(OC)c(SC)c3)C2)CC1 | COc1ccc(C[NH+]2CCC(N3CCCC3)C2)cc1SC | {
"plogp": {
"source": -4.42,
"target": -1.83,
"change": 2.59
},
"qed": {
"source": 0.69,
"target": 0.83,
"change": 0.14
},
"drd2": {
"source": 0.04,
"target": 0.22,
"change": 0.18
},
"bbbp": {
"source": 0.3,
"target": 0.63,
"change": 0.33
},
"mutagenici... | 2 | train | seen | COc1ccc(C[NH+]2CCC(N3CCCC3)C2)cc1SC | bbbp+plogp+qed |
mumoinstruct:train:38fe7b0ae5e40e46 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5nccs5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.39, "target": 2.84, "change": 1.45}, "qed": {"source": 0.32, "target": 0.48, "change": 0.16}, "drd2": {"source": 0.17, "target": 0.78, "change": 0.61}, "bbbp": {"source": 0.51, "target"... | bbbp+plogp+qed | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5nccs5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.39,
"target": 2.84,
"change": 1.45
},
"qed": {
"source": 0.32,
"target": 0.48,
"change": 0.16
},
"drd2": {
"source": 0.17,
"target": 0.78,
"change": 0.61
},
"bbbp": {
"source": 0.51,
"target": 0.85,
"change": 0.34
},
"mutagenicit... | 5 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5nccs5)CC4)cccc3[nH]2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:82959795a3bb7485 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNCC(=O)OCOC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> C=CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CNCC(=O)OCOC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1", "properties": {"plogp": {"source": -0.41, "target": 0.83, "change": 1.24}, "qed": {"source": 0.45, "target": 0.82, "change": 0.37}, "drd2": {"source": 0.01, "target": 0.4, "change": 0.39}, "bbbp": {"source": 0.4, "target": 0.61, "change":... | bbbp+plogp+qed | CNCC(=O)OCOC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | C=CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.41,
"target": 0.83,
"change": 1.24
},
"qed": {
"source": 0.45,
"target": 0.82,
"change": 0.37
},
"drd2": {
"source": 0.01,
"target": 0.4,
"change": 0.39
},
"bbbp": {
"source": 0.4,
"target": 0.61,
"change": 0.21
},
"mutagenicity... | 0 | train | seen | C=CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:4e1072698e2b8e04 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4cc(O)c(=O)ccc4CCC3C1CCC2O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> COc1cc2c(cc1OC)C1CCC3(C)C(O)CCC3C1CC2 </SMILES> | {"source_smiles": "CC12CCC3c4cc(O)c(=O)ccc4CCC3C1CCC2O", "properties": {"plogp": {"source": -3.84, "target": 0.65, "change": 4.49}, "qed": {"source": 0.77, "target": 0.9, "change": 0.13}, "drd2": {"source": 0.16, "target": 0.06, "change": -0.1}, "bbbp": {"source": 0.71, "target": 0.91, "change": 0.2}, "mutagenicity": {... | bbbp+plogp+qed | CC12CCC3c4cc(O)c(=O)ccc4CCC3C1CCC2O | COc1cc2c(cc1OC)C1CCC3(C)C(O)CCC3C1CC2 | {
"plogp": {
"source": -3.84,
"target": 0.65,
"change": 4.49
},
"qed": {
"source": 0.77,
"target": 0.9,
"change": 0.13
},
"drd2": {
"source": 0.16,
"target": 0.06,
"change": -0.1
},
"bbbp": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"mutagenicity... | 4 | train | seen | COc1cc2c(cc1OC)C1CCC3(C)C(O)CCC3C1CC2 | bbbp+plogp+qed |
mumoinstruct:train:d979da88b6c5b20c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH2+]C1(C(=O)[O-])CCCC1CCSc1n[nH]c(=O)n1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC[NH2+]C1(C(=O)[O-])CCCC1CCSc1ccc(C)cc1 </SMILES> | {"source_smiles": "CC[NH2+]C1(C(=O)[O-])CCCC1CCSc1n[nH]c(=O)n1C", "properties": {"plogp": {"source": -4.75, "target": -2.16, "change": 2.59}, "qed": {"source": 0.59, "target": 0.77, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.21, "target": 0.48, "change": 0.27}, "mutagen... | bbbp+plogp+qed | CC[NH2+]C1(C(=O)[O-])CCCC1CCSc1n[nH]c(=O)n1C | CC[NH2+]C1(C(=O)[O-])CCCC1CCSc1ccc(C)cc1 | {
"plogp": {
"source": -4.75,
"target": -2.16,
"change": 2.59
},
"qed": {
"source": 0.59,
"target": 0.77,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.21,
"target": 0.48,
"change": 0.27
},
"mutagenicity": {
... | 4 | train | seen | CC[NH2+]C1(C(=O)[O-])CCCC1CCSc1ccc(C)cc1 | bbbp+plogp+qed |
mumoinstruct:train:41df93c74abfc538 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1[nH+]ccn1CCCC(=O)NC(c1ccccc1)c1nc2ccccc2n1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCCCC(=O)NC(c1ccccc1)c1nc2ccccc2n1C </SMILES> | {"source_smiles": "Cc1[nH+]ccn1CCCC(=O)NC(c1ccccc1)c1nc2ccccc2n1C", "properties": {"plogp": {"source": 0.24, "target": 2.0, "change": 1.76}, "qed": {"source": 0.53, "target": 0.75, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.93, "change": 0.42}, "mutageni... | bbbp+plogp+qed | Cc1[nH+]ccn1CCCC(=O)NC(c1ccccc1)c1nc2ccccc2n1C | CCCCC(=O)NC(c1ccccc1)c1nc2ccccc2n1C | {
"plogp": {
"source": 0.24,
"target": 2,
"change": 1.76
},
"qed": {
"source": 0.53,
"target": 0.75,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.93,
"change": 0.42
},
"mutagenicity": {
"s... | 2 | train | seen | CCCCC(=O)NC(c1ccccc1)c1nc2ccccc2n1C | bbbp+plogp+qed |
mumoinstruct:train:46cf235c5ff4e186 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C=Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccccc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> O=C(C=Cc1ccccc1)NCc1ccccc1Cl </SMILES> | {"source_smiles": "O=C(C=Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccccc1Cl", "properties": {"plogp": {"source": 1.47, "target": 2.66, "change": 1.19}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.96, "change": 0.24}, "mutage... | bbbp+plogp+qed | O=C(C=Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccccc1Cl | O=C(C=Cc1ccccc1)NCc1ccccc1Cl | {
"plogp": {
"source": 1.47,
"target": 2.66,
"change": 1.19
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.96,
"change": 0.24
},
"mutagenicity": {
... | 0 | train | seen | O=C(C=Cc1ccccc1)NCc1ccccc1Cl | bbbp+plogp+qed |
mumoinstruct:train:24e0aaef4434579d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCNC(=O)C1CCN(C(=O)Nc2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> O=C(NCCc1ccc(F)cc1)C1CCN(C(=O)Nc2ccccc2)CC1 </SMILES> | {"source_smiles": "C[NH+](C)CCNC(=O)C1CCN(C(=O)Nc2ccccc2)CC1", "properties": {"plogp": {"source": -0.98, "target": 2.36, "change": 3.34}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.74, "target": 0.98, "change": 0.24}, "mutagenicit... | bbbp+plogp+qed | C[NH+](C)CCNC(=O)C1CCN(C(=O)Nc2ccccc2)CC1 | O=C(NCCc1ccc(F)cc1)C1CCN(C(=O)Nc2ccccc2)CC1 | {
"plogp": {
"source": -0.98,
"target": 2.36,
"change": 3.34
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.74,
"target": 0.98,
"change": 0.24
},
"mutagenicity": {
... | 5 | train | seen | O=C(NCCc1ccc(F)cc1)C1CCN(C(=O)Nc2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:e1bb6b343e4f4724 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)Nc1cccc(S(=O)(=O)N2CCOc3c(N4CCNCC4)cccc32)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> O=S(=O)(c1cccc(Cl)c1)N1CCOc2c(N3CCNCC3)cccc21 </SMILES> | {"source_smiles": "CS(=O)(=O)Nc1cccc(S(=O)(=O)N2CCOc3c(N4CCNCC4)cccc32)c1", "properties": {"plogp": {"source": -0.29, "target": 0.76, "change": 1.05}, "qed": {"source": 0.7, "target": 0.87, "change": 0.17}, "drd2": {"source": 0.18, "target": 0.9, "change": 0.72}, "bbbp": {"source": 0.58, "target": 0.91, "change": 0.33}... | bbbp+plogp+qed | CS(=O)(=O)Nc1cccc(S(=O)(=O)N2CCOc3c(N4CCNCC4)cccc32)c1 | O=S(=O)(c1cccc(Cl)c1)N1CCOc2c(N3CCNCC3)cccc21 | {
"plogp": {
"source": -0.29,
"target": 0.76,
"change": 1.05
},
"qed": {
"source": 0.7,
"target": 0.87,
"change": 0.17
},
"drd2": {
"source": 0.18,
"target": 0.9,
"change": 0.72
},
"bbbp": {
"source": 0.58,
"target": 0.91,
"change": 0.33
},
"mutagenicity... | 0 | train | seen | O=S(=O)(c1cccc(Cl)c1)N1CCOc2c(N3CCNCC3)cccc21 | bbbp+plogp+qed |
mumoinstruct:train:fa2d0b180cb011bc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])C[NH+]1CCN(c2nccc(N3CCCCC3)n2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> Cc1cccc(NC(=O)C[NH+]2CCN(c3nccc(N4CCCCC4)n3)CC2)c1 </SMILES> | {"source_smiles": "O=C([O-])C[NH+]1CCN(c2nccc(N3CCCCC3)n2)CC1", "properties": {"plogp": {"source": -3.87, "target": -0.97, "change": 2.9}, "qed": {"source": 0.69, "target": 0.79, "change": 0.1}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.44, "target": 0.71, "change": 0.27}, "mutageni... | bbbp+plogp+qed | O=C([O-])C[NH+]1CCN(c2nccc(N3CCCCC3)n2)CC1 | Cc1cccc(NC(=O)C[NH+]2CCN(c3nccc(N4CCCCC4)n3)CC2)c1 | {
"plogp": {
"source": -3.87,
"target": -0.97,
"change": 2.9
},
"qed": {
"source": 0.69,
"target": 0.79,
"change": 0.1
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.44,
"target": 0.71,
"change": 0.27
},
"mutagenicit... | 2 | train | seen | Cc1cccc(NC(=O)C[NH+]2CCN(c3nccc(N4CCCCC4)n3)CC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:b6604e86166eb87b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> Cc1ccc(C)c(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c1 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc21", "properties": {"plogp": {"source": 0.25, "target": 1.72, "change": 1.47}, "qed": {"source": 0.8, "target": 0.93, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.95, "change": 0.28}, "mut... | bbbp+plogp+qed | CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc21 | Cc1ccc(C)c(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c1 | {
"plogp": {
"source": 0.25,
"target": 1.72,
"change": 1.47
},
"qed": {
"source": 0.8,
"target": 0.93,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.95,
"change": 0.28
},
"mutagenicity": {
... | 4 | train | seen | Cc1ccc(C)c(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c1 | bbbp+plogp+qed |
mumoinstruct:train:a728937d01158ece | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1cc(=O)oc2nc(OCC#CCO)[nH]c(=O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CCc1cc(=O)oc2nc(OCC3CC3)[nH]c(=O)c12 </SMILES> | {"source_smiles": "CCc1cc(=O)oc2nc(OCC#CCO)[nH]c(=O)c12", "properties": {"plogp": {"source": -1.72, "target": -0.35, "change": 1.37}, "qed": {"source": 0.75, "target": 0.9, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.84, "change": 0.27}, "mutagenicity": {... | bbbp+plogp+qed | CCc1cc(=O)oc2nc(OCC#CCO)[nH]c(=O)c12 | CCc1cc(=O)oc2nc(OCC3CC3)[nH]c(=O)c12 | {
"plogp": {
"source": -1.72,
"target": -0.35,
"change": 1.37
},
"qed": {
"source": 0.75,
"target": 0.9,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.84,
"change": 0.27
},
"mutagenicity": {
... | 0 | train | seen | CCc1cc(=O)oc2nc(OCC3CC3)[nH]c(=O)c12 | bbbp+plogp+qed |
mumoinstruct:train:a5b16310d778a410 | 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(N3CCC3)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": 1.02, "change": 5.53}, "qed": {"source": 0.75, "target": 0.95, "change": 0.2}, "drd2": {"source": 0.04, "target": 0.01, "change": -0.03}, "bbbp": {"source": 0.15, "target": 0.52, "change": 0.37}, "mut... | bbbp+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCC3)c(F)cc2c1=O | {
"plogp": {
"source": -4.51,
"target": 1.02,
"change": 5.53
},
"qed": {
"source": 0.75,
"target": 0.95,
"change": 0.2
},
"drd2": {
"source": 0.04,
"target": 0.01,
"change": -0.03
},
"bbbp": {
"source": 0.15,
"target": 0.52,
"change": 0.37
},
"mutagenici... | 4 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCC3)c(F)cc2c1=O | bbbp+plogp+qed |
mumoinstruct:train:4255742023fea3e8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N(C)C1CCN(C(=O)NC(C)C(C)(C)C[NH+](C)C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(=O)N(C)C1CCN(C(=O)NC(C)C(C)(C)C(C)(C)C)CC1 </SMILES> | {"source_smiles": "CC(=O)N(C)C1CCN(C(=O)NC(C)C(C)(C)C[NH+](C)C)CC1", "properties": {"plogp": {"source": -2.49, "target": 0.42, "change": 2.91}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.71, "target": 0.99, "change": 0.28}, "mut... | bbbp+plogp+qed | CC(=O)N(C)C1CCN(C(=O)NC(C)C(C)(C)C[NH+](C)C)CC1 | CC(=O)N(C)C1CCN(C(=O)NC(C)C(C)(C)C(C)(C)C)CC1 | {
"plogp": {
"source": -2.49,
"target": 0.42,
"change": 2.91
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.71,
"target": 0.99,
"change": 0.28
},
"mutagenicity"... | 4 | train | seen | CC(=O)N(C)C1CCN(C(=O)NC(C)C(C)(C)C(C)(C)C)CC1 | bbbp+plogp+qed |
mumoinstruct:train:75c10352ca951678 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1c2ncccc2C(=O)Nc2c(C)cc(NCCO)nc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CCN1c2ncccc2C(=O)Nc2c(C)cc(C(C)C)nc21 </SMILES> | {"source_smiles": "CCN1c2ncccc2C(=O)Nc2c(C)cc(NCCO)nc21", "properties": {"plogp": {"source": -3.36, "target": -2.1, "change": 1.26}, "qed": {"source": 0.8, "target": 0.92, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.97, "change": 0.37}, "mutagenicity": {"s... | bbbp+plogp+qed | CCN1c2ncccc2C(=O)Nc2c(C)cc(NCCO)nc21 | CCN1c2ncccc2C(=O)Nc2c(C)cc(C(C)C)nc21 | {
"plogp": {
"source": -3.36,
"target": -2.1,
"change": 1.26
},
"qed": {
"source": 0.8,
"target": 0.92,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.97,
"change": 0.37
},
"mutagenicity": {
... | 2 | train | seen | CCN1c2ncccc2C(=O)Nc2c(C)cc(C(C)C)nc21 | bbbp+plogp+qed |
mumoinstruct:train:bfa1293a075f8f60 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC(=O)NCc1cccnc1)NCc1cccnc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> O=C(Cc1ccc(Cl)cc1Cl)NCc1cccnc1 </SMILES> | {"source_smiles": "O=C(CC(=O)NCc1cccnc1)NCc1cccnc1", "properties": {"plogp": {"source": 0.3, "target": 2.22, "change": 1.92}, "qed": {"source": 0.77, "target": 0.94, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.91, "change": 0.32}, "mutagenicity": {"source... | bbbp+plogp+qed | O=C(CC(=O)NCc1cccnc1)NCc1cccnc1 | O=C(Cc1ccc(Cl)cc1Cl)NCc1cccnc1 | {
"plogp": {
"source": 0.3,
"target": 2.22,
"change": 1.92
},
"qed": {
"source": 0.77,
"target": 0.94,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.91,
"change": 0.32
},
"mutagenicity": {
... | 4 | train | seen | O=C(Cc1ccc(Cl)cc1Cl)NCc1cccnc1 | bbbp+plogp+qed |
mumoinstruct:train:67ea0cea27f2a4d0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)CCNS(=O)(=O)N1CCCC(C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CC1CCCN(S(=O)(=O)NCCC2CCCCC2)C1 </SMILES> | {"source_smiles": "CC[NH+](CC)CCNS(=O)(=O)N1CCCC(C)C1", "properties": {"plogp": {"source": -3.19, "target": 0.63, "change": 3.82}, "qed": {"source": 0.66, "target": 0.84, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.77, "target": 0.99, "change": 0.22}, "mutagenicity": {"s... | bbbp+plogp+qed | CC[NH+](CC)CCNS(=O)(=O)N1CCCC(C)C1 | CC1CCCN(S(=O)(=O)NCCC2CCCCC2)C1 | {
"plogp": {
"source": -3.19,
"target": 0.63,
"change": 3.82
},
"qed": {
"source": 0.66,
"target": 0.84,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.77,
"target": 0.99,
"change": 0.22
},
"mutagenicity": {
... | 5 | train | seen | CC1CCCN(S(=O)(=O)NCCC2CCCCC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:e969b5d5da3fe54a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC1CCCN(c2nccc(N3CCC(Oc4ccc(C(C)NC(C)=O)cc4)C3)n2)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(c3cccc(C4CC4)n3)C2)cc1 </SMILES> | {"source_smiles": "COC1CCCN(c2nccc(N3CCC(Oc4ccc(C(C)NC(C)=O)cc4)C3)n2)C1", "properties": {"plogp": {"source": -0.0, "target": 1.09, "change": 1.09}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.73, "target": 0.93, "change": 0.2},... | bbbp+plogp+qed | COC1CCCN(c2nccc(N3CCC(Oc4ccc(C(C)NC(C)=O)cc4)C3)n2)C1 | CC(=O)NC(C)c1ccc(OC2CCN(c3cccc(C4CC4)n3)C2)cc1 | {
"plogp": {
"source": 0,
"target": 1.09,
"change": 1.09
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.73,
"target": 0.93,
"change": 0.2
},
"mutagenicity": {
... | 5 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3cccc(C4CC4)n3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:7cc06b19c06d90fc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(=O)NCC1CN(c2ccc(N3Cc4cccnc4C3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.39, "target": -0.0, "change": 1.39}, "qed": {"source": 0.72, "target": 0.89, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.29, "target": 0.84, "change": 0.55}, "m... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3Cc4cccnc4C3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.39,
"target": 0,
"change": 1.39
},
"qed": {
"source": 0.72,
"target": 0.89,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.29,
"target": 0.84,
"change": 0.55
},
"mutagenicity": {
"... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(N3Cc4cccnc4C3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:88353c6b5b925213 | 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)CCc1c(Cl)cccc1Cl)CC2 </SMILES> | {"source_smiles": "COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(OS(C)(=O)=O)cc1)CC2", "properties": {"plogp": {"source": -2.7, "target": -1.25, "change": 1.45}, "qed": {"source": 0.45, "target": 0.55, "change": 0.1}, "drd2": {"source": 0.01, "target": 0.46, "change": 0.45}, "bbbp": {"source": 0.68, "target": 0.92, "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)CCc1c(Cl)cccc1Cl)CC2 | {
"plogp": {
"source": -2.7,
"target": -1.25,
"change": 1.45
},
"qed": {
"source": 0.45,
"target": 0.55,
"change": 0.1
},
"drd2": {
"source": 0.01,
"target": 0.46,
"change": 0.45
},
"bbbp": {
"source": 0.68,
"target": 0.92,
"change": 0.24
},
"mutagenicit... | 0 | train | seen | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1c(Cl)cccc1Cl)CC2 | bbbp+plogp+qed |
mumoinstruct:train:21f59f16425d1284 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C(=O)C1Cc2[nH+]c[nH]c2CN1)C1CC[NH+](C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCN(C)C(=O)C1Cc2[nH+]c[nH]c2CN1 </SMILES> | {"source_smiles": "CN(C(=O)C1Cc2[nH+]c[nH]c2CN1)C1CC[NH+](C)CC1", "properties": {"plogp": {"source": -6.01, "target": -4.11, "change": 1.9}, "qed": {"source": 0.58, "target": 0.68, "change": 0.1}, "drd2": {"source": 0.03, "target": 0.02, "change": -0.01}, "bbbp": {"source": 0.2, "target": 0.58, "change": 0.38}, "mutage... | bbbp+plogp+qed | CN(C(=O)C1Cc2[nH+]c[nH]c2CN1)C1CC[NH+](C)CC1 | CCN(C)C(=O)C1Cc2[nH+]c[nH]c2CN1 | {
"plogp": {
"source": -6.01,
"target": -4.11,
"change": 1.9
},
"qed": {
"source": 0.58,
"target": 0.68,
"change": 0.1
},
"drd2": {
"source": 0.03,
"target": 0.02,
"change": -0.01
},
"bbbp": {
"source": 0.2,
"target": 0.58,
"change": 0.38
},
"mutagenicit... | 4 | train | seen | CCN(C)C(=O)C1Cc2[nH+]c[nH]c2CN1 | bbbp+plogp+qed |
mumoinstruct:train:cc5adc46bf861125 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCCn1c(SCc2n[nH]c(=O)[nH]2)n[nH]c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CCCCn1c(SC(C)C)n[nH]c1=O </SMILES> | {"source_smiles": "CCCCn1c(SCc2n[nH]c(=O)[nH]2)n[nH]c1=O", "properties": {"plogp": {"source": -1.34, "target": 0.53, "change": 1.87}, "qed": {"source": 0.64, "target": 0.76, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.55, "target": 0.88, "change": 0.33}, "mutagenicity... | bbbp+plogp+qed | CCCCn1c(SCc2n[nH]c(=O)[nH]2)n[nH]c1=O | CCCCn1c(SC(C)C)n[nH]c1=O | {
"plogp": {
"source": -1.34,
"target": 0.53,
"change": 1.87
},
"qed": {
"source": 0.64,
"target": 0.76,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.55,
"target": 0.88,
"change": 0.33
},
"mutagenicity... | 1 | train | seen | CCCCn1c(SC(C)C)n[nH]c1=O | bbbp+plogp+qed |
mumoinstruct:train:b1eddbe1c599327a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH2+]CC(O)C1CCOC2(CCOCC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> OC(CCCCl)C1CCOC2(CCOCC2)C1 </SMILES> | {"source_smiles": "C[NH2+]CC(O)C1CCOC2(CCOCC2)C1", "properties": {"plogp": {"source": -4.36, "target": -1.34, "change": 3.02}, "qed": {"source": 0.69, "target": 0.79, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.62, "target": 0.99, "change": 0.37}, "mutagenicity": {"sour... | bbbp+plogp+qed | C[NH2+]CC(O)C1CCOC2(CCOCC2)C1 | OC(CCCCl)C1CCOC2(CCOCC2)C1 | {
"plogp": {
"source": -4.36,
"target": -1.34,
"change": 3.02
},
"qed": {
"source": 0.69,
"target": 0.79,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.62,
"target": 0.99,
"change": 0.37
},
"mutagenicity"... | 1 | train | seen | OC(CCCCl)C1CCOC2(CCOCC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:eca8ac0afd5ff27e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1ccc(NC(=O)CCNC(=O)c2ccco2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> Cc1ccc(NC(=O)CCNC(=O)c2ccco2)cc1 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1ccc(NC(=O)CCNC(=O)c2ccco2)cc1", "properties": {"plogp": {"source": 0.66, "target": 1.72, "change": 1.06}, "qed": {"source": 0.77, "target": 0.88, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.93, "change": 0.25}, "mutageni... | bbbp+plogp+qed | CN(C)S(=O)(=O)c1ccc(NC(=O)CCNC(=O)c2ccco2)cc1 | Cc1ccc(NC(=O)CCNC(=O)c2ccco2)cc1 | {
"plogp": {
"source": 0.66,
"target": 1.72,
"change": 1.06
},
"qed": {
"source": 0.77,
"target": 0.88,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.93,
"change": 0.25
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(NC(=O)CCNC(=O)c2ccco2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:91ab9a7ec0bcda34 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)Nc1ccc(OCC(O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> OC(COc1ccc(Cl)cc1)CN1CCN(c2cccc(Cl)c2)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)Nc1ccc(OCC(O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1", "properties": {"plogp": {"source": 0.7, "target": 1.8, "change": 1.1}, "qed": {"source": 0.66, "target": 0.83, "change": 0.17}, "drd2": {"source": 0.04, "target": 0.25, "change": 0.21}, "bbbp": {"source": 0.5, "target": 0.92, "change": 0.42}, "muta... | bbbp+plogp+qed | CS(=O)(=O)Nc1ccc(OCC(O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1 | OC(COc1ccc(Cl)cc1)CN1CCN(c2cccc(Cl)c2)CC1 | {
"plogp": {
"source": 0.7,
"target": 1.8,
"change": 1.1
},
"qed": {
"source": 0.66,
"target": 0.83,
"change": 0.17
},
"drd2": {
"source": 0.04,
"target": 0.25,
"change": 0.21
},
"bbbp": {
"source": 0.5,
"target": 0.92,
"change": 0.42
},
"mutagenicity": ... | 2 | train | seen | OC(COc1ccc(Cl)cc1)CN1CCN(c2cccc(Cl)c2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:934c689dbdc2b9b8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)c1ccc(CNC2CC[NH2+]C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> O=C(Nc1cccc(Cl)c1)c1ccc(CNC2CC[NH2+]C2)cc1 </SMILES> | {"source_smiles": "CNC(=O)c1ccc(CNC2CC[NH2+]C2)cc1", "properties": {"plogp": {"source": -2.49, "target": -0.26, "change": 2.23}, "qed": {"source": 0.66, "target": 0.79, "change": 0.13}, "drd2": {"source": 0.03, "target": 0.01, "change": -0.02}, "bbbp": {"source": 0.42, "target": 0.8, "change": 0.38}, "mutagenicity": {"... | bbbp+plogp+qed | CNC(=O)c1ccc(CNC2CC[NH2+]C2)cc1 | O=C(Nc1cccc(Cl)c1)c1ccc(CNC2CC[NH2+]C2)cc1 | {
"plogp": {
"source": -2.49,
"target": -0.26,
"change": 2.23
},
"qed": {
"source": 0.66,
"target": 0.79,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 0.01,
"change": -0.02
},
"bbbp": {
"source": 0.42,
"target": 0.8,
"change": 0.38
},
"mutagenic... | 5 | train | seen | O=C(Nc1cccc(Cl)c1)c1ccc(CNC2CC[NH2+]C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:c7c9f931c495e653 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> COc1cccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)c1 </SMILES> | {"source_smiles": "COc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)c1", "properties": {"plogp": {"source": -3.26, "target": 1.06, "change": 4.32}, "qed": {"source": 0.71, "target": 0.9, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.41, "target": 0.72, "change": 0.31}, "mut... | bbbp+plogp+qed | COc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)c1 | COc1cccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)c1 | {
"plogp": {
"source": -3.26,
"target": 1.06,
"change": 4.32
},
"qed": {
"source": 0.71,
"target": 0.9,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.41,
"target": 0.72,
"change": 0.31
},
"mutagenicity": {
... | 1 | train | seen | COc1cccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)c1 | bbbp+plogp+qed |
mumoinstruct:train:b5ab396ca24e0ac0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CC(Cc1ccc(N2CCN(CCO)CC2)cc1F)NC(=O)C1NC2CCC1C2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 </SMILES> | {"source_smiles": "N#CC(Cc1ccc(N2CCN(CCO)CC2)cc1F)NC(=O)C1NC2CCC1C2", "properties": {"plogp": {"source": -3.01, "target": -1.89, "change": 1.12}, "qed": {"source": 0.61, "target": 0.82, "change": 0.21}, "drd2": {"source": 0.46, "target": 0.68, "change": 0.22}, "bbbp": {"source": 0.76, "target": 0.98, "change": 0.22}, "... | bbbp+plogp+qed | N#CC(Cc1ccc(N2CCN(CCO)CC2)cc1F)NC(=O)C1NC2CCC1C2 | CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | {
"plogp": {
"source": -3.01,
"target": -1.89,
"change": 1.12
},
"qed": {
"source": 0.61,
"target": 0.82,
"change": 0.21
},
"drd2": {
"source": 0.46,
"target": 0.68,
"change": 0.22
},
"bbbp": {
"source": 0.76,
"target": 0.98,
"change": 0.22
},
"mutagenic... | 2 | train | seen | CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:0f333c510266e0ad | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1c(C2CCCNC2)cc(-c2c(N)cccc2O)nc1N </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> N#Cc1c(C2CCCNC2)cc(-c2ccccc2)nc1N </SMILES> | {"source_smiles": "N#Cc1c(C2CCCNC2)cc(-c2c(N)cccc2O)nc1N", "properties": {"plogp": {"source": -0.45, "target": 0.57, "change": 1.02}, "qed": {"source": 0.63, "target": 0.89, "change": 0.26}, "drd2": {"source": 0.58, "target": 0.14, "change": -0.44}, "bbbp": {"source": 0.58, "target": 0.95, "change": 0.37}, "mutagenicit... | bbbp+plogp+qed | N#Cc1c(C2CCCNC2)cc(-c2c(N)cccc2O)nc1N | N#Cc1c(C2CCCNC2)cc(-c2ccccc2)nc1N | {
"plogp": {
"source": -0.45,
"target": 0.57,
"change": 1.02
},
"qed": {
"source": 0.63,
"target": 0.89,
"change": 0.26
},
"drd2": {
"source": 0.58,
"target": 0.14,
"change": -0.44
},
"bbbp": {
"source": 0.58,
"target": 0.95,
"change": 0.37
},
"mutagenic... | 0 | train | seen | N#Cc1c(C2CCCNC2)cc(-c2ccccc2)nc1N | bbbp+plogp+qed |
mumoinstruct:train:0fe8d57acdd5f278 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CNC(=O)c1ccc(C[NH+](C)C)cc1)[NH+]1CCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CC(CNC(=O)c1ccc(F)cc1)[NH+]1CCCC1 </SMILES> | {"source_smiles": "CC(CNC(=O)c1ccc(C[NH+](C)C)cc1)[NH+]1CCCC1", "properties": {"plogp": {"source": -4.09, "target": -1.98, "change": 2.11}, "qed": {"source": 0.63, "target": 0.81, "change": 0.18}, "drd2": {"source": 0.03, "target": 0.01, "change": -0.02}, "bbbp": {"source": 0.2, "target": 0.72, "change": 0.52}, "mutage... | bbbp+plogp+qed | CC(CNC(=O)c1ccc(C[NH+](C)C)cc1)[NH+]1CCCC1 | CC(CNC(=O)c1ccc(F)cc1)[NH+]1CCCC1 | {
"plogp": {
"source": -4.09,
"target": -1.98,
"change": 2.11
},
"qed": {
"source": 0.63,
"target": 0.81,
"change": 0.18
},
"drd2": {
"source": 0.03,
"target": 0.01,
"change": -0.02
},
"bbbp": {
"source": 0.2,
"target": 0.72,
"change": 0.52
},
"mutagenic... | 0 | train | seen | CC(CNC(=O)c1ccc(F)cc1)[NH+]1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:7ed2b3ecd35dd5ad | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1OC(CO)C(O)C(O)C1O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 </SMILES> | {"source_smiles": "O=C(CC1OC(CO)C(O)C(O)C1O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -23.42, "target": -19.66, "change": 3.76}, "qed": {"source": 0.23, "target": 0.6, "change": 0.37}, "drd2": {"source": 0.03, "target": 0.48, "change": 0.45}, "bbbp": {"source": 0.32, "target": 0.9... | bbbp+plogp+qed | O=C(CC1OC(CO)C(O)C(O)C1O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | {
"plogp": {
"source": -23.42,
"target": -19.66,
"change": 3.76
},
"qed": {
"source": 0.23,
"target": 0.6,
"change": 0.37
},
"drd2": {
"source": 0.03,
"target": 0.48,
"change": 0.45
},
"bbbp": {
"source": 0.32,
"target": 0.9,
"change": 0.58
},
"mutagenic... | 4 | train | seen | CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | bbbp+plogp+qed |
mumoinstruct:train:ff67e4d81d9543a3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=CNC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1", "properties": {"plogp": {"source": -1.02, "target": 0.09, "change": 1.11}, "qed": {"source": 0.64, "target": 0.79, "change": 0.15}, "drd2": {"source": 0.28, "target": 0.97, "change": 0.69}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}... | bbbp+plogp+qed | O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | O=CNC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": -1.02,
"target": 0.09,
"change": 1.11
},
"qed": {
"source": 0.64,
"target": 0.79,
"change": 0.15
},
"drd2": {
"source": 0.28,
"target": 0.97,
"change": 0.69
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenici... | 0 | train | seen | O=CNC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:843b2da816e6a2a8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)NC1CC[NH+](C)CC1)CC3 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)C1CC1C)CC3 </SMILES> | {"source_smiles": "COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)NC1CC[NH+](C)CC1)CC3", "properties": {"plogp": {"source": -1.44, "target": 0.18, "change": 1.62}, "qed": {"source": 0.68, "target": 0.87, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.6, "target": 0.97, "change": 0.37... | bbbp+plogp+qed | COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)NC1CC[NH+](C)CC1)CC3 | COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)C1CC1C)CC3 | {
"plogp": {
"source": -1.44,
"target": 0.18,
"change": 1.62
},
"qed": {
"source": 0.68,
"target": 0.87,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.6,
"target": 0.97,
"change": 0.37
},
"mutagenicity"... | 0 | train | seen | COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)C1CC1C)CC3 | bbbp+plogp+qed |
mumoinstruct:train:4aa4f45066560479 | 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> Oc1ccc2c3c1OC1c4oc5ccccc5c4CC4(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": -25.88, "change": 2.73}, "qed": {"source": 0.29, "target": 0.67, "change": 0.38}, "drd2": {"source": 0.03, "target": 0.95, "change": 0.92}, "bbbp": {"sourc... | bbbp+plogp+qed | CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4oc5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.61,
"target": -25.88,
"change": 2.73
},
"qed": {
"source": 0.29,
"target": 0.67,
"change": 0.38
},
"drd2": {
"source": 0.03,
"target": 0.95,
"change": 0.92
},
"bbbp": {
"source": 0.53,
"target": 0.97,
"change": 0.44
},
"mutagen... | 2 | train | seen | Oc1ccc2c3c1OC1c4oc5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+plogp+qed |
mumoinstruct:train:3adb1e5ae2bd6470 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCNC(=O)c1ccc(=O)n(Cc2ccccc2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC(C)CNC(=O)c1ccc(=O)n(Cc2ccccc2)n1 </SMILES> | {"source_smiles": "C[NH+](C)CCNC(=O)c1ccc(=O)n(Cc2ccccc2)n1", "properties": {"plogp": {"source": -1.89, "target": 1.03, "change": 2.92}, "qed": {"source": 0.73, "target": 0.91, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.36, "target": 0.93, "change": 0.57}, "mutagenicity... | bbbp+plogp+qed | C[NH+](C)CCNC(=O)c1ccc(=O)n(Cc2ccccc2)n1 | CC(C)CNC(=O)c1ccc(=O)n(Cc2ccccc2)n1 | {
"plogp": {
"source": -1.89,
"target": 1.03,
"change": 2.92
},
"qed": {
"source": 0.73,
"target": 0.91,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.36,
"target": 0.93,
"change": 0.57
},
"mutagenicity": {
... | 5 | train | seen | CC(C)CNC(=O)c1ccc(=O)n(Cc2ccccc2)n1 | bbbp+plogp+qed |
mumoinstruct:train:1a491d600f9b6cf8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH2+]C1(CO)CCCC([NH+]2CCCCC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CC[NH2+]C1(CCOC(C)C)CCCC([NH+]2CCCCC2)C1 </SMILES> | {"source_smiles": "CC[NH2+]C1(CO)CCCC([NH+]2CCCCC2)C1", "properties": {"plogp": {"source": -5.5, "target": -3.77, "change": 1.73}, "qed": {"source": 0.6, "target": 0.73, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.27, "target": 0.8, "change": 0.53}, "mutagenicity": {"s... | bbbp+plogp+qed | CC[NH2+]C1(CO)CCCC([NH+]2CCCCC2)C1 | CC[NH2+]C1(CCOC(C)C)CCCC([NH+]2CCCCC2)C1 | {
"plogp": {
"source": -5.5,
"target": -3.77,
"change": 1.73
},
"qed": {
"source": 0.6,
"target": 0.73,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.27,
"target": 0.8,
"change": 0.53
},
"mutagenicity": ... | 4 | train | seen | CC[NH2+]C1(CCOC(C)C)CCCC([NH+]2CCCCC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:3037ca3a8368a5f1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1cccc(OCC(F)F)n1)N1CCC([NH+]2CCCC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC1CN(C(=O)NCc2cccc(OCC(F)F)n2)CC1C </SMILES> | {"source_smiles": "O=C(NCc1cccc(OCC(F)F)n1)N1CCC([NH+]2CCCC2)CC1", "properties": {"plogp": {"source": -1.64, "target": -0.23, "change": 1.41}, "qed": {"source": 0.79, "target": 0.91, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.76, "target": 0.99, "change": 0.23}, "mut... | bbbp+plogp+qed | O=C(NCc1cccc(OCC(F)F)n1)N1CCC([NH+]2CCCC2)CC1 | CC1CN(C(=O)NCc2cccc(OCC(F)F)n2)CC1C | {
"plogp": {
"source": -1.64,
"target": -0.23,
"change": 1.41
},
"qed": {
"source": 0.79,
"target": 0.91,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.76,
"target": 0.99,
"change": 0.23
},
"mutagenicit... | 5 | train | seen | CC1CN(C(=O)NCc2cccc(OCC(F)F)n2)CC1C | bbbp+plogp+qed |
mumoinstruct:train:000dd770c5c7f65e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2Cl)C1=O </SMILES> | {"source_smiles": "CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1=O", "properties": {"plogp": {"source": -0.36, "target": 1.22, "change": 1.58}, "qed": {"source": 0.63, "target": 0.83, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}, "... | bbbp+plogp+qed | CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1=O | CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2Cl)C1=O | {
"plogp": {
"source": -0.36,
"target": 1.22,
"change": 1.58
},
"qed": {
"source": 0.63,
"target": 0.83,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenicity": {
... | 0 | train | seen | CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2Cl)C1=O | bbbp+plogp+qed |
mumoinstruct:train:2c815a58c5de3dac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(-c2cc(C3(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)CC3)no2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> COc1cccc(-c2cc(C3(C(=O)NC4CCCCC4C)CC3)no2)c1 </SMILES> | {"source_smiles": "COc1cccc(-c2cc(C3(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)CC3)no2)c1", "properties": {"plogp": {"source": -0.11, "target": 1.03, "change": 1.14}, "qed": {"source": 0.6, "target": 0.88, "change": 0.28}, "drd2": {"source": 0.03, "target": 0.0, "change": -0.03}, "bbbp": {"source": 0.62, "target": 0.92, "change": ... | bbbp+plogp+qed | COc1cccc(-c2cc(C3(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)CC3)no2)c1 | COc1cccc(-c2cc(C3(C(=O)NC4CCCCC4C)CC3)no2)c1 | {
"plogp": {
"source": -0.11,
"target": 1.03,
"change": 1.14
},
"qed": {
"source": 0.6,
"target": 0.88,
"change": 0.28
},
"drd2": {
"source": 0.03,
"target": 0,
"change": -0.03
},
"bbbp": {
"source": 0.62,
"target": 0.92,
"change": 0.3
},
"mutagenicity":... | 4 | train | seen | COc1cccc(-c2cc(C3(C(=O)NC4CCCCC4C)CC3)no2)c1 | bbbp+plogp+qed |
mumoinstruct:train:e361d211254c38fe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)NCC[NH+](C)C(C)C)c1ccc(Cl)s1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CC(NC(=O)NCCn1cccc1)c1ccc(Cl)s1 </SMILES> | {"source_smiles": "CC(NC(=O)NCC[NH+](C)C(C)C)c1ccc(Cl)s1", "properties": {"plogp": {"source": -1.68, "target": 0.91, "change": 2.59}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.9, "change": 0.36}, "mutagenicity": {... | bbbp+plogp+qed | CC(NC(=O)NCC[NH+](C)C(C)C)c1ccc(Cl)s1 | CC(NC(=O)NCCn1cccc1)c1ccc(Cl)s1 | {
"plogp": {
"source": -1.68,
"target": 0.91,
"change": 2.59
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.9,
"change": 0.36
},
"mutagenicity": {
... | 4 | train | seen | CC(NC(=O)NCCn1cccc1)c1ccc(Cl)s1 | bbbp+plogp+qed |
mumoinstruct:train:9cbed7fa90a9f410 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(Cc2ccc(CNC(=O)N3CCCC(O)C3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC[NH+]1CCN(Cc2ccc(CNC(=O)N3CCC(C)CC3)cc2)CC1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(Cc2ccc(CNC(=O)N3CCCC(O)C3)cc2)CC1", "properties": {"plogp": {"source": -2.15, "target": -0.65, "change": 1.5}, "qed": {"source": 0.7, "target": 0.83, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.27, "target": 0.67, "change": 0.4}, "mutage... | bbbp+plogp+qed | CC[NH+]1CCN(Cc2ccc(CNC(=O)N3CCCC(O)C3)cc2)CC1 | CC[NH+]1CCN(Cc2ccc(CNC(=O)N3CCC(C)CC3)cc2)CC1 | {
"plogp": {
"source": -2.15,
"target": -0.65,
"change": 1.5
},
"qed": {
"source": 0.7,
"target": 0.83,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.27,
"target": 0.67,
"change": 0.4
},
"mutagenicity... | 1 | train | seen | CC[NH+]1CCN(Cc2ccc(CNC(=O)N3CCC(C)CC3)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:d722b5998b8a7676 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCCc1c[nH]c2ccc(OCCO)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CC(=O)NCCc1c[nH]c2ccc(Br)cc12 </SMILES> | {"source_smiles": "CC(=O)NCCc1c[nH]c2ccc(OCCO)cc12", "properties": {"plogp": {"source": 0.47, "target": 1.52, "change": 1.05}, "qed": {"source": 0.73, "target": 0.89, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.03, "change": 0.01}, "bbbp": {"source": 0.71, "target": 0.98, "change": 0.27}, "mutagenicity": {"so... | bbbp+plogp+qed | CC(=O)NCCc1c[nH]c2ccc(OCCO)cc12 | CC(=O)NCCc1c[nH]c2ccc(Br)cc12 | {
"plogp": {
"source": 0.47,
"target": 1.52,
"change": 1.05
},
"qed": {
"source": 0.73,
"target": 0.89,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0.03,
"change": 0.01
},
"bbbp": {
"source": 0.71,
"target": 0.98,
"change": 0.27
},
"mutagenicit... | 0 | train | seen | CC(=O)NCCc1c[nH]c2ccc(Br)cc12 | bbbp+plogp+qed |
mumoinstruct:train:f934fb25699c1060 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2ccc(C(=O)Nc3nn[nH]n3)c(OC(C)C)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CCNC(=O)c1ccc2ccc(OC)cc2c1OC(C)C </SMILES> | {"source_smiles": "COc1ccc2ccc(C(=O)Nc3nn[nH]n3)c(OC(C)C)c2c1", "properties": {"plogp": {"source": 0.93, "target": 2.06, "change": 1.13}, "qed": {"source": 0.75, "target": 0.92, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.7, "target": 0.92, "change": 0.22}, "mutagenici... | bbbp+plogp+qed | COc1ccc2ccc(C(=O)Nc3nn[nH]n3)c(OC(C)C)c2c1 | CCNC(=O)c1ccc2ccc(OC)cc2c1OC(C)C | {
"plogp": {
"source": 0.93,
"target": 2.06,
"change": 1.13
},
"qed": {
"source": 0.75,
"target": 0.92,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.7,
"target": 0.92,
"change": 0.22
},
"mutagenicity": ... | 4 | train | seen | CCNC(=O)c1ccc2ccc(OC)cc2c1OC(C)C | bbbp+plogp+qed |
mumoinstruct:train:b6b02c387716e812 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC[NH+](CCCNC(=O)NCC2CCCN(c3ncccn3)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC(C)(C)CCCNC(=O)NCC1CCCN(c2ncccn2)C1 </SMILES> | {"source_smiles": "CC1CC[NH+](CCCNC(=O)NCC2CCCN(c3ncccn3)C2)CC1", "properties": {"plogp": {"source": -2.08, "target": 0.68, "change": 2.76}, "qed": {"source": 0.61, "target": 0.79, "change": 0.18}, "drd2": {"source": 0.06, "target": 0.08, "change": 0.02}, "bbbp": {"source": 0.73, "target": 0.99, "change": 0.26}, "mutag... | bbbp+plogp+qed | CC1CC[NH+](CCCNC(=O)NCC2CCCN(c3ncccn3)C2)CC1 | CC(C)(C)CCCNC(=O)NCC1CCCN(c2ncccn2)C1 | {
"plogp": {
"source": -2.08,
"target": 0.68,
"change": 2.76
},
"qed": {
"source": 0.61,
"target": 0.79,
"change": 0.18
},
"drd2": {
"source": 0.06,
"target": 0.08,
"change": 0.02
},
"bbbp": {
"source": 0.73,
"target": 0.99,
"change": 0.26
},
"mutagenici... | 2 | train | seen | CC(C)(C)CCCNC(=O)NCC1CCCN(c2ncccn2)C1 | bbbp+plogp+qed |
mumoinstruct:train:853ef0ed9eae43ec | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)CCC3C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(O)CCC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)CCC3C1C5", "properties": {"plogp": {"source": -29.84, "target": -27.51, "change": 2.33}, "qed": {"source": 0.39, "target": 0.76, "change": 0.37}, "drd2": {"source": 0.04, "target": 0.84, "change": 0.8}, "bbbp": {"source": 0.48, "target": 0.97, "change... | bbbp+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)CCC3C1C5 | CN1CCC23c4c5ccc(O)c4OC2C(O)CCC3C1C5 | {
"plogp": {
"source": -29.84,
"target": -27.51,
"change": 2.33
},
"qed": {
"source": 0.39,
"target": 0.76,
"change": 0.37
},
"drd2": {
"source": 0.04,
"target": 0.84,
"change": 0.8
},
"bbbp": {
"source": 0.48,
"target": 0.97,
"change": 0.49
},
"mutageni... | 5 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(O)CCC3C1C5 | bbbp+plogp+qed |
mumoinstruct:train:5b68eeade843fed9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C)CCCC([NH+]2CCC(C[NH+]3CCCC3)CC2)C1[NH3+] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> COCC1CC[NH+](C2CCCC(C)(C)C2[NH3+])CC1 </SMILES> | {"source_smiles": "CC1(C)CCCC([NH+]2CCC(C[NH+]3CCCC3)CC2)C1[NH3+]", "properties": {"plogp": {"source": -6.12, "target": -4.22, "change": 1.9}, "qed": {"source": 0.61, "target": 0.74, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.29, "target": 0.8, "change": 0.51}, "muta... | bbbp+plogp+qed | CC1(C)CCCC([NH+]2CCC(C[NH+]3CCCC3)CC2)C1[NH3+] | COCC1CC[NH+](C2CCCC(C)(C)C2[NH3+])CC1 | {
"plogp": {
"source": -6.12,
"target": -4.22,
"change": 1.9
},
"qed": {
"source": 0.61,
"target": 0.74,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.29,
"target": 0.8,
"change": 0.51
},
"mutagenicity"... | 2 | train | seen | COCC1CC[NH+](C2CCCC(C)(C)C2[NH3+])CC1 | bbbp+plogp+qed |
mumoinstruct:train:1222f9a94528a420 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccco5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 2.0, "target": 3.09, "change": 1.09}, "qed": {"source": 0.31, "target": 0.48, "change": 0.17}, "drd2": {"source": 0.23, "target": 0.78, "change": 0.55}, "bbbp": {"source": 0.52, "target":... | bbbp+plogp+qed | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccco5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 2,
"target": 3.09,
"change": 1.09
},
"qed": {
"source": 0.31,
"target": 0.48,
"change": 0.17
},
"drd2": {
"source": 0.23,
"target": 0.78,
"change": 0.55
},
"bbbp": {
"source": 0.52,
"target": 0.84,
"change": 0.32
},
"mutagenicity":... | 0 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccco5)CC4)cccc3[nH]2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:ea76e029daba2fa1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CC[NH+](C)CC12CCN(C(=O)c1cccc(CCC(C)(C)O)c1)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC(C)(O)CCc1cccc(C(=O)N2CCC3(CCO3)CC2)c1 </SMILES> | {"source_smiles": "CN1CC[NH+](C)CC12CCN(C(=O)c1cccc(CCC(C)(C)O)c1)CC2", "properties": {"plogp": {"source": -2.43, "target": 0.66, "change": 3.09}, "qed": {"source": 0.82, "target": 0.93, "change": 0.11}, "drd2": {"source": 0.05, "target": 0.01, "change": -0.04}, "bbbp": {"source": 0.51, "target": 0.97, "change": 0.46},... | bbbp+plogp+qed | CN1CC[NH+](C)CC12CCN(C(=O)c1cccc(CCC(C)(C)O)c1)CC2 | CC(C)(O)CCc1cccc(C(=O)N2CCC3(CCO3)CC2)c1 | {
"plogp": {
"source": -2.43,
"target": 0.66,
"change": 3.09
},
"qed": {
"source": 0.82,
"target": 0.93,
"change": 0.11
},
"drd2": {
"source": 0.05,
"target": 0.01,
"change": -0.04
},
"bbbp": {
"source": 0.51,
"target": 0.97,
"change": 0.46
},
"mutagenic... | 1 | train | seen | CC(C)(O)CCc1cccc(C(=O)N2CCC3(CCO3)CC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:2860883e7ddced5b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(=O)NCCNC(=O)N2CCCC(c3[nH]cc[nH+]3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> COc1ccc(C(=O)NCCNC(=O)N2CCCC2)cc1 </SMILES> | {"source_smiles": "COc1ccc(C(=O)NCCNC(=O)N2CCCC(c3[nH]cc[nH+]3)C2)cc1", "properties": {"plogp": {"source": -1.21, "target": 0.91, "change": 2.12}, "qed": {"source": 0.66, "target": 0.8, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.97, "change": 0.26}, "mut... | bbbp+plogp+qed | COc1ccc(C(=O)NCCNC(=O)N2CCCC(c3[nH]cc[nH+]3)C2)cc1 | COc1ccc(C(=O)NCCNC(=O)N2CCCC2)cc1 | {
"plogp": {
"source": -1.21,
"target": 0.91,
"change": 2.12
},
"qed": {
"source": 0.66,
"target": 0.8,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.97,
"change": 0.26
},
"mutagenicity": {
... | 4 | train | seen | COc1ccc(C(=O)NCCNC(=O)N2CCCC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:d2f5bc9b9e5c678b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccnc(Cl)c1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.75, "change": 1.85}, "qed": {"source": 0.34, "target": 0.58, "change": 0.24}, "drd2": {"source": 0.06, "target": 0.89, "change": 0.83}, "bbbp": {"source": 0.52, "target": 0.78, "cha... | bbbp+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccnc(Cl)c1 | {
"plogp": {
"source": -21.6,
"target": -19.75,
"change": 1.85
},
"qed": {
"source": 0.34,
"target": 0.58,
"change": 0.24
},
"drd2": {
"source": 0.06,
"target": 0.89,
"change": 0.83
},
"bbbp": {
"source": 0.52,
"target": 0.78,
"change": 0.26
},
"mutageni... | 1 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccnc(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:f43d2b02b8d98a03 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCc1csc(NC(=O)c2ccn[nH]2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> NCc1csc(NC(=O)c2ccccc2)n1 </SMILES> | {"source_smiles": "NCc1csc(NC(=O)c2ccn[nH]2)n1", "properties": {"plogp": {"source": -0.55, "target": 1.25, "change": 1.8}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.91, "change": 0.2}, "mutagenicity": {"source": 0... | bbbp+plogp+qed | NCc1csc(NC(=O)c2ccn[nH]2)n1 | NCc1csc(NC(=O)c2ccccc2)n1 | {
"plogp": {
"source": -0.55,
"target": 1.25,
"change": 1.8
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"mutagenicity": {
... | 2 | train | seen | NCc1csc(NC(=O)c2ccccc2)n1 | bbbp+plogp+qed |
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