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:e01c5e7b685db72b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)C1CSC(c2ccc(O)cc2)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> O=C(O)C1CSC(c2ccc(Cl)c(Cl)c2)N1 </SMILES> | {"source_smiles": "O=C(O)C1CSC(c2ccc(O)cc2)N1", "properties": {"plogp": {"source": -0.81, "target": 0.3, "change": 1.11}, "qed": {"source": 0.7, "target": 0.87, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.41, "target": 0.67, "change": 0.26}, "mutagenicity": {"source":... | bbbp+plogp+qed | O=C(O)C1CSC(c2ccc(O)cc2)N1 | O=C(O)C1CSC(c2ccc(Cl)c(Cl)c2)N1 | {
"plogp": {
"source": -0.81,
"target": 0.3,
"change": 1.11
},
"qed": {
"source": 0.7,
"target": 0.87,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.41,
"target": 0.67,
"change": 0.26
},
"mutagenicity":... | 1 | train | seen | O=C(O)C1CSC(c2ccc(Cl)c(Cl)c2)N1 | bbbp+plogp+qed |
mumoinstruct:train:e13bd0c6d4ae0185 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(-n2cc(CO)nn2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> OCc1cn(-c2ccc(Br)cc2)nn1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(-n2cc(CO)nn2)cc1", "properties": {"plogp": {"source": -0.96, "target": 0.59, "change": 1.55}, "qed": {"source": 0.76, "target": 0.88, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.29, "target": 0.81, "change": 0.52}, "mutagenicity": {"sou... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(-n2cc(CO)nn2)cc1 | OCc1cn(-c2ccc(Br)cc2)nn1 | {
"plogp": {
"source": -0.96,
"target": 0.59,
"change": 1.55
},
"qed": {
"source": 0.76,
"target": 0.88,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.29,
"target": 0.81,
"change": 0.52
},
"mutagenicity": {
... | 0 | train | seen | OCc1cn(-c2ccc(Br)cc2)nn1 | bbbp+plogp+qed |
mumoinstruct:train:9ab1c32982e3678d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ncn(CC(C)[NH2+]C(C)C[NH+]2CCCCC2)c1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> Cc1ncn(CC(C)[NH2+]C(C)C2CCCCC2)c1C </SMILES> | {"source_smiles": "Cc1ncn(CC(C)[NH2+]C(C)C[NH+]2CCCCC2)c1C", "properties": {"plogp": {"source": -4.43, "target": -1.13, "change": 3.3}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.28, "target": 0.8, "change": 0.52}, "mutagenicit... | bbbp+plogp+qed | Cc1ncn(CC(C)[NH2+]C(C)C[NH+]2CCCCC2)c1C | Cc1ncn(CC(C)[NH2+]C(C)C2CCCCC2)c1C | {
"plogp": {
"source": -4.43,
"target": -1.13,
"change": 3.3
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.28,
"target": 0.8,
"change": 0.52
},
"mutagenicity"... | 4 | train | seen | Cc1ncn(CC(C)[NH2+]C(C)C2CCCCC2)c1C | bbbp+plogp+qed |
mumoinstruct:train:0079c50fc9b838fe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC1CCC2(CC[NH2+]CC2)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contai... | <SMILES> CCCC1CCC2(CC[NH2+]CC2)O1 </SMILES> | {"source_smiles": "OCC1CCC2(CC[NH2+]CC2)O1", "properties": {"plogp": {"source": -4.83, "target": -3.31, "change": 1.52}, "qed": {"source": 0.55, "target": 0.68, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.94, "change": 0.45}, "mutagenicity": {"source": ... | bbbp+plogp+qed | OCC1CCC2(CC[NH2+]CC2)O1 | CCCC1CCC2(CC[NH2+]CC2)O1 | {
"plogp": {
"source": -4.83,
"target": -3.31,
"change": 1.52
},
"qed": {
"source": 0.55,
"target": 0.68,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.94,
"change": 0.45
},
"mutagenicity... | 2 | train | seen | CCCC1CCC2(CC[NH2+]CC2)O1 | bbbp+plogp+qed |
mumoinstruct:train:a49044b77294c00f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]=C(NCc1[nH+]ccn1C)N1CCC(O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CC[NH+]=C(NCc1c(C)cc(C)cc1C)N1CCC(O)C1 </SMILES> | {"source_smiles": "CC[NH+]=C(NCc1[nH+]ccn1C)N1CCC(O)C1", "properties": {"plogp": {"source": -5.95, "target": -2.17, "change": 3.78}, "qed": {"source": 0.41, "target": 0.55, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.02, "change": 0.0}, "bbbp": {"source": 0.05, "target": 0.41, "change": 0.36}, "mutagenicity":... | bbbp+plogp+qed | CC[NH+]=C(NCc1[nH+]ccn1C)N1CCC(O)C1 | CC[NH+]=C(NCc1c(C)cc(C)cc1C)N1CCC(O)C1 | {
"plogp": {
"source": -5.95,
"target": -2.17,
"change": 3.78
},
"qed": {
"source": 0.41,
"target": 0.55,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0.02,
"change": 0
},
"bbbp": {
"source": 0.05,
"target": 0.41,
"change": 0.36
},
"mutagenicity... | 5 | train | seen | CC[NH+]=C(NCc1c(C)cc(C)cc1C)N1CCC(O)C1 | bbbp+plogp+qed |
mumoinstruct:train:8a1e3da6b7325cde | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(OC)cc(N2CCC(CNC(=O)NC3CCC([NH+](C)C)C3)C2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> COc1cc(OC)cc(N2CCC(CNC(=O)NC3CCCCC3)C2)c1 </SMILES> | {"source_smiles": "COc1cc(OC)cc(N2CCC(CNC(=O)NC3CCC([NH+](C)C)C3)C2)c1", "properties": {"plogp": {"source": -2.1, "target": 1.15, "change": 3.25}, "qed": {"source": 0.65, "target": 0.82, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.55, "target": 0.96, "change": 0.41}, ... | bbbp+plogp+qed | COc1cc(OC)cc(N2CCC(CNC(=O)NC3CCC([NH+](C)C)C3)C2)c1 | COc1cc(OC)cc(N2CCC(CNC(=O)NC3CCCCC3)C2)c1 | {
"plogp": {
"source": -2.1,
"target": 1.15,
"change": 3.25
},
"qed": {
"source": 0.65,
"target": 0.82,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.55,
"target": 0.96,
"change": 0.41
},
"mutagenicity"... | 4 | train | seen | COc1cc(OC)cc(N2CCC(CNC(=O)NC3CCCCC3)C2)c1 | bbbp+plogp+qed |
mumoinstruct:train:39235087bf400181 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CN1CCCN(Cc2ccc(C(=O)O)cc2)CC1)Nc1ccc(Oc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> O=C(CN1CCOCC1)Nc1ccc(Oc2ccccc2)cc1 </SMILES> | {"source_smiles": "O=C(CN1CCCN(Cc2ccc(C(=O)O)cc2)CC1)Nc1ccc(Oc2ccccc2)cc1", "properties": {"plogp": {"source": -0.7, "target": 2.05, "change": 2.75}, "qed": {"source": 0.52, "target": 0.92, "change": 0.4}, "drd2": {"source": 0.28, "target": 0.0, "change": -0.28}, "bbbp": {"source": 0.51, "target": 0.97, "change": 0.46}... | bbbp+plogp+qed | O=C(CN1CCCN(Cc2ccc(C(=O)O)cc2)CC1)Nc1ccc(Oc2ccccc2)cc1 | O=C(CN1CCOCC1)Nc1ccc(Oc2ccccc2)cc1 | {
"plogp": {
"source": -0.7,
"target": 2.05,
"change": 2.75
},
"qed": {
"source": 0.52,
"target": 0.92,
"change": 0.4
},
"drd2": {
"source": 0.28,
"target": 0,
"change": -0.28
},
"bbbp": {
"source": 0.51,
"target": 0.97,
"change": 0.46
},
"mutagenicity":... | 0 | train | seen | O=C(CN1CCOCC1)Nc1ccc(Oc2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:3cce742a61a729fe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)CCC[NH+]2CCC(NS(C)(=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)CCC[NH+]2CCCC(C)C2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)CCC[NH+]2CCC(NS(C)(=O)=O)C2)cc1", "properties": {"plogp": {"source": -3.34, "target": -1.82, "change": 1.52}, "qed": {"source": 0.68, "target": 0.89, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.24, "target": 0.66, "change": 0.42}, "muta... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)CCC[NH+]2CCC(NS(C)(=O)=O)C2)cc1 | Cc1ccc(S(=O)(=O)CCC[NH+]2CCCC(C)C2)cc1 | {
"plogp": {
"source": -3.34,
"target": -1.82,
"change": 1.52
},
"qed": {
"source": 0.68,
"target": 0.89,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.24,
"target": 0.66,
"change": 0.42
},
"mutagenicity": {
... | 1 | train | seen | Cc1ccc(S(=O)(=O)CCC[NH+]2CCCC(C)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:4035e74fd8c8b29b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCNC(=O)CC(C[NH3+])[NH+]1CCC(C)CC1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CCCNC(=O)CC(Cc1cccc(Br)c1)[NH+]1CCC(C)CC1C </SMILES> | {"source_smiles": "CCCNC(=O)CC(C[NH3+])[NH+]1CCC(C)CC1C", "properties": {"plogp": {"source": -4.86, "target": -1.13, "change": 3.73}, "qed": {"source": 0.57, "target": 0.73, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.02, "change": 0.02}, "bbbp": {"source": 0.56, "target": 0.83, "change": 0.27}, "mutagenicity"... | bbbp+plogp+qed | CCCNC(=O)CC(C[NH3+])[NH+]1CCC(C)CC1C | CCCNC(=O)CC(Cc1cccc(Br)c1)[NH+]1CCC(C)CC1C | {
"plogp": {
"source": -4.86,
"target": -1.13,
"change": 3.73
},
"qed": {
"source": 0.57,
"target": 0.73,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.02,
"change": 0.02
},
"bbbp": {
"source": 0.56,
"target": 0.83,
"change": 0.27
},
"mutagenicity... | 0 | train | seen | CCCNC(=O)CC(Cc1cccc(Br)c1)[NH+]1CCC(C)CC1C | bbbp+plogp+qed |
mumoinstruct:train:802444734727718b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C[NH2+]C(C)CO)cc1[N+](=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> Cc1ccc(C[NH2+]C(C)c2ccccc2Cl)cc1[N+](=O)[O-] </SMILES> | {"source_smiles": "Cc1ccc(C[NH2+]C(C)CO)cc1[N+](=O)[O-]", "properties": {"plogp": {"source": -2.22, "target": 0.42, "change": 2.64}, "qed": {"source": 0.56, "target": 0.68, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.43, "target": 0.85, "change": 0.42}, "mutagenicity": {... | bbbp+plogp+qed | Cc1ccc(C[NH2+]C(C)CO)cc1[N+](=O)[O-] | Cc1ccc(C[NH2+]C(C)c2ccccc2Cl)cc1[N+](=O)[O-] | {
"plogp": {
"source": -2.22,
"target": 0.42,
"change": 2.64
},
"qed": {
"source": 0.56,
"target": 0.68,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.43,
"target": 0.85,
"change": 0.42
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccc(C[NH2+]C(C)c2ccccc2Cl)cc1[N+](=O)[O-] | bbbp+plogp+qed |
mumoinstruct:train:5edf05f872e71dbb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC(O)c1ccc(F)c(F)c1)c1cccnc1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> O=C(NCC(O)c1ccc(F)c(F)c1)c1ccccc1F </SMILES> | {"source_smiles": "O=C(NCC(O)c1ccc(F)c(F)c1)c1cccnc1O", "properties": {"plogp": {"source": -0.13, "target": 1.16, "change": 1.29}, "qed": {"source": 0.8, "target": 0.91, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.94, "change": 0.24}, "mutagenicity": {"sou... | bbbp+plogp+qed | O=C(NCC(O)c1ccc(F)c(F)c1)c1cccnc1O | O=C(NCC(O)c1ccc(F)c(F)c1)c1ccccc1F | {
"plogp": {
"source": -0.13,
"target": 1.16,
"change": 1.29
},
"qed": {
"source": 0.8,
"target": 0.91,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.94,
"change": 0.24
},
"mutagenicity": {
... | 4 | train | seen | O=C(NCC(O)c1ccc(F)c(F)c1)c1ccccc1F | bbbp+plogp+qed |
mumoinstruct:train:80b666515cf3ae80 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)C1Cc2ccccc2CN1C(=O)C(N)Cc1c(C)cc(O)cc1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1CCc2ccccc2C1 </SMILES> | {"source_smiles": "CNC(=O)C1Cc2ccccc2CN1C(=O)C(N)Cc1c(C)cc(O)cc1C", "properties": {"plogp": {"source": -0.63, "target": 0.57, "change": 1.2}, "qed": {"source": 0.75, "target": 0.91, "change": 0.16}, "drd2": {"source": 0.08, "target": 0.29, "change": 0.21}, "bbbp": {"source": 0.4, "target": 0.82, "change": 0.42}, "mutag... | bbbp+plogp+qed | CNC(=O)C1Cc2ccccc2CN1C(=O)C(N)Cc1c(C)cc(O)cc1C | Cc1cc(O)cc(C)c1CC(N)C(=O)N1CCc2ccccc2C1 | {
"plogp": {
"source": -0.63,
"target": 0.57,
"change": 1.2
},
"qed": {
"source": 0.75,
"target": 0.91,
"change": 0.16
},
"drd2": {
"source": 0.08,
"target": 0.29,
"change": 0.21
},
"bbbp": {
"source": 0.4,
"target": 0.82,
"change": 0.42
},
"mutagenicity... | 5 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1CCc2ccccc2C1 | bbbp+plogp+qed |
mumoinstruct:train:091e4e1fcda9daa2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1c(C(=O)CSc2nnc(-c3cccnc3)n2C2CC2)c(=O)[nH]c(=O)n1C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> O=C(CSc1nnc(-c2cccnc2)n1C1CC1)N1CCCC1 </SMILES> | {"source_smiles": "Nc1c(C(=O)CSc2nnc(-c3cccnc3)n2C2CC2)c(=O)[nH]c(=O)n1C1CC1", "properties": {"plogp": {"source": -0.13, "target": 1.13, "change": 1.26}, "qed": {"source": 0.43, "target": 0.79, "change": 0.36}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.64, "target": 0.97, "change": ... | bbbp+plogp+qed | Nc1c(C(=O)CSc2nnc(-c3cccnc3)n2C2CC2)c(=O)[nH]c(=O)n1C1CC1 | O=C(CSc1nnc(-c2cccnc2)n1C1CC1)N1CCCC1 | {
"plogp": {
"source": -0.13,
"target": 1.13,
"change": 1.26
},
"qed": {
"source": 0.43,
"target": 0.79,
"change": 0.36
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.64,
"target": 0.97,
"change": 0.33
},
"mutagenicity... | 5 | train | seen | O=C(CSc1nnc(-c2cccnc2)n1C1CC1)N1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:033579e03d3ba2ca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(NC)C(NC)C3)c(F)c21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(CO)CC3)c(F)c21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(NC)C(NC)C3)c(F)c21", "properties": {"plogp": {"source": -1.59, "target": 0.54, "change": 2.13}, "qed": {"source": 0.72, "target": 0.87, "change": 0.15}, "drd2": {"source": 0.05, "target": 0.0, "change": -0.05}, "bbbp": {"source": 0.21, "target": 0.47, "change": 0.26},... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(NC)C(NC)C3)c(F)c21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(CO)CC3)c(F)c21 | {
"plogp": {
"source": -1.59,
"target": 0.54,
"change": 2.13
},
"qed": {
"source": 0.72,
"target": 0.87,
"change": 0.15
},
"drd2": {
"source": 0.05,
"target": 0,
"change": -0.05
},
"bbbp": {
"source": 0.21,
"target": 0.47,
"change": 0.26
},
"mutagenicity... | 2 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(CO)CC3)c(F)c21 | bbbp+plogp+qed |
mumoinstruct:train:f03bbd4f32df4037 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cnnc1CNC(=O)N1CC[NH+](CC2CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CCN(CC)C1CCN(C(=O)NCc2nncn2CC)CC1 </SMILES> | {"source_smiles": "CCn1cnnc1CNC(=O)N1CC[NH+](CC2CC2)CC1", "properties": {"plogp": {"source": -3.13, "target": -0.06, "change": 3.07}, "qed": {"source": 0.74, "target": 0.86, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.43, "target": 0.96, "change": 0.53}, "mutagenicity... | bbbp+plogp+qed | CCn1cnnc1CNC(=O)N1CC[NH+](CC2CC2)CC1 | CCN(CC)C1CCN(C(=O)NCc2nncn2CC)CC1 | {
"plogp": {
"source": -3.13,
"target": -0.06,
"change": 3.07
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.43,
"target": 0.96,
"change": 0.53
},
"mutagenic... | 4 | train | seen | CCN(CC)C1CCN(C(=O)NCc2nncn2CC)CC1 | bbbp+plogp+qed |
mumoinstruct:train:0a3b3ef0592fb00d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CO)(CO)NC(=O)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> O=C(NC1CCOCC1)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1 </SMILES> | {"source_smiles": "CC(CO)(CO)NC(=O)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1", "properties": {"plogp": {"source": -0.63, "target": 0.64, "change": 1.27}, "qed": {"source": 0.71, "target": 0.91, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.97, "change": 0.37}, "mutagenicit... | bbbp+plogp+qed | CC(CO)(CO)NC(=O)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1 | O=C(NC1CCOCC1)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1 | {
"plogp": {
"source": -0.63,
"target": 0.64,
"change": 1.27
},
"qed": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.97,
"change": 0.37
},
"mutagenicity": {
... | 1 | train | seen | O=C(NC1CCOCC1)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:616ecdae6d7fe629 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1(C#N)CCCC(n2cc[nH+]c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> N#CC1(Nc2cccc(Cl)c2)CCCC(n2cc[nH+]c2)C1 </SMILES> | {"source_smiles": "CNC1(C#N)CCCC(n2cc[nH+]c2)C1", "properties": {"plogp": {"source": -3.47, "target": -0.75, "change": 2.72}, "qed": {"source": 0.78, "target": 0.94, "change": 0.16}, "drd2": {"source": 0.04, "target": 0.01, "change": -0.03}, "bbbp": {"source": 0.53, "target": 0.86, "change": 0.33}, "mutagenicity": {"so... | bbbp+plogp+qed | CNC1(C#N)CCCC(n2cc[nH+]c2)C1 | N#CC1(Nc2cccc(Cl)c2)CCCC(n2cc[nH+]c2)C1 | {
"plogp": {
"source": -3.47,
"target": -0.75,
"change": 2.72
},
"qed": {
"source": 0.78,
"target": 0.94,
"change": 0.16
},
"drd2": {
"source": 0.04,
"target": 0.01,
"change": -0.03
},
"bbbp": {
"source": 0.53,
"target": 0.86,
"change": 0.33
},
"mutageni... | 5 | train | seen | N#CC1(Nc2cccc(Cl)c2)CCCC(n2cc[nH+]c2)C1 | bbbp+plogp+qed |
mumoinstruct:train:5e0db31c28b15800 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNC1=NS(=O)(=O)c2cnccc2N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> CCNC1=NS(=O)(=O)c2cc(Br)ccc2N1 </SMILES> | {"source_smiles": "CCNC1=NS(=O)(=O)c2cnccc2N1", "properties": {"plogp": {"source": -1.45, "target": -0.27, "change": 1.18}, "qed": {"source": 0.71, "target": 0.83, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.7, "change": 0.22}, "mutagenicity": {"source": ... | bbbp+plogp+qed | CCNC1=NS(=O)(=O)c2cnccc2N1 | CCNC1=NS(=O)(=O)c2cc(Br)ccc2N1 | {
"plogp": {
"source": -1.45,
"target": -0.27,
"change": 1.18
},
"qed": {
"source": 0.71,
"target": 0.83,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.7,
"change": 0.22
},
"mutagenicity": {
... | 4 | train | seen | CCNC1=NS(=O)(=O)c2cc(Br)ccc2N1 | bbbp+plogp+qed |
mumoinstruct:train:ad7f7976066b22cf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCNN(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
You... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -5.79, "target": 0.35, "change": 6.14}, "qed": {"source": 0.6, "target": 0.76, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.28, "change": 0.28}, "bbbp": {"source": 0.18, "target": 0.55, "change": 0.37}, ... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -5.79,
"target": 0.35,
"change": 6.14
},
"qed": {
"source": 0.6,
"target": 0.76,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.28,
"change": 0.28
},
"bbbp": {
"source": 0.18,
"target": 0.55,
"change": 0.37
},
"mutagenicity":... | 0 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:7629c905ef733c19 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CC1CCC[NH2+]1)[NH2+]C1CCC(O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CC(CC1CCCC1)[NH2+]C1CCC(O)CC1 </SMILES> | {"source_smiles": "CC(CC1CCC[NH2+]1)[NH2+]C1CCC(O)CC1", "properties": {"plogp": {"source": -5.24, "target": -1.44, "change": 3.8}, "qed": {"source": 0.59, "target": 0.75, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.25, "target": 0.55, "change": 0.3}, "mutagenicity": {"... | bbbp+plogp+qed | CC(CC1CCC[NH2+]1)[NH2+]C1CCC(O)CC1 | CC(CC1CCCC1)[NH2+]C1CCC(O)CC1 | {
"plogp": {
"source": -5.24,
"target": -1.44,
"change": 3.8
},
"qed": {
"source": 0.59,
"target": 0.75,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.25,
"target": 0.55,
"change": 0.3
},
"mutagenicity":... | 0 | train | seen | CC(CC1CCCC1)[NH2+]C1CCC(O)CC1 | bbbp+plogp+qed |
mumoinstruct:train:dc22e3ba3d3662f1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccc2ccccc12 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -18.79, "change": 2.81}, "qed": {"source": 0.34, "target": 0.51, "change": 0.17}, "drd2": {"source": 0.06, "target": 0.54, "change": 0.48}, "bbbp": {"source": 0.52, "target": 0.82, "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)c1cccc2ccccc12 | {
"plogp": {
"source": -21.6,
"target": -18.79,
"change": 2.81
},
"qed": {
"source": 0.34,
"target": 0.51,
"change": 0.17
},
"drd2": {
"source": 0.06,
"target": 0.54,
"change": 0.48
},
"bbbp": {
"source": 0.52,
"target": 0.82,
"change": 0.3
},
"mutagenic... | 4 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccc2ccccc12 | bbbp+plogp+qed |
mumoinstruct:train:00b07804e52b7885 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1S(=O)(=O)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> COc1cccc(C(=O)Nc2ccccc2N2CCOCC2)c1 </SMILES> | {"source_smiles": "COc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1S(=O)(=O)N1CCOCC1", "properties": {"plogp": {"source": 0.76, "target": 2.0, "change": 1.24}, "qed": {"source": 0.7, "target": 0.94, "change": 0.24}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.45, "target": 0.96, "change": 0.51}, "muta... | bbbp+plogp+qed | COc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1S(=O)(=O)N1CCOCC1 | COc1cccc(C(=O)Nc2ccccc2N2CCOCC2)c1 | {
"plogp": {
"source": 0.76,
"target": 2,
"change": 1.24
},
"qed": {
"source": 0.7,
"target": 0.94,
"change": 0.24
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.45,
"target": 0.96,
"change": 0.51
},
"mutagenicity": {
"so... | 5 | train | seen | COc1cccc(C(=O)Nc2ccccc2N2CCOCC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:2741fa0b041320e9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)C(C)[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCC(=O)Nc1cc(C(=O)Nc2ccccc2)ccc1C </SMILES> | {"source_smiles": "Cc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)C(C)[NH+](C)C", "properties": {"plogp": {"source": -0.18, "target": 2.83, "change": 3.01}, "qed": {"source": 0.78, "target": 0.9, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.93, "change": 0.28}, "mutagenic... | bbbp+plogp+qed | Cc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)C(C)[NH+](C)C | CCC(=O)Nc1cc(C(=O)Nc2ccccc2)ccc1C | {
"plogp": {
"source": -0.18,
"target": 2.83,
"change": 3.01
},
"qed": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.93,
"change": 0.28
},
"mutagenicity": {
... | 5 | train | seen | CCC(=O)Nc1cc(C(=O)Nc2ccccc2)ccc1C | bbbp+plogp+qed |
mumoinstruct:train:9507e776dca54c77 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> COc1ccc(CNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1", "properties": {"plogp": {"source": 0.37, "target": 1.56, "change": 1.19}, "qed": {"source": 0.7, "target": 0.88, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.62, "change": 0.24}, "mutage... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1 | COc1ccc(CNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 | {
"plogp": {
"source": 0.37,
"target": 1.56,
"change": 1.19
},
"qed": {
"source": 0.7,
"target": 0.88,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.62,
"change": 0.24
},
"mutagenicity": {
... | 4 | train | seen | COc1ccc(CNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:e134e4e58f3a3e42 | 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> CCC(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": 0.12, "change": 1.25}, "qed": {"source": 0.8, "target": 0.93, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.37, "target": 0.75, "change": 0.38},... | bbbp+plogp+qed | CC(NC(=O)C1N2C(=O)c3ccccc3C2SC1(C)C)C(=O)N1CCN(C)CC1 | CCC(C)NC(=O)C1N2C(=O)c3ccccc3C2SC1(C)C | {
"plogp": {
"source": -1.13,
"target": 0.12,
"change": 1.25
},
"qed": {
"source": 0.8,
"target": 0.93,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.37,
"target": 0.75,
"change": 0.38
},
"mutagenicity"... | 4 | train | seen | CCC(C)NC(=O)C1N2C(=O)c3ccccc3C2SC1(C)C | bbbp+plogp+qed |
mumoinstruct:train:8ee92366f1787864 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)c1nc(C(=O)NC2C([NH3+])C3CCOC32)n[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CC(C)c1nc(C(=O)NC2C3OCCC3C2c2cccc(Br)c2)n[nH]1 </SMILES> | {"source_smiles": "CC(C)c1nc(C(=O)NC2C([NH3+])C3CCOC32)n[nH]1", "properties": {"plogp": {"source": -4.3, "target": -0.76, "change": 3.54}, "qed": {"source": 0.66, "target": 0.82, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.91, "change": 0.38}, "mutagenici... | bbbp+plogp+qed | CC(C)c1nc(C(=O)NC2C([NH3+])C3CCOC32)n[nH]1 | CC(C)c1nc(C(=O)NC2C3OCCC3C2c2cccc(Br)c2)n[nH]1 | {
"plogp": {
"source": -4.3,
"target": -0.76,
"change": 3.54
},
"qed": {
"source": 0.66,
"target": 0.82,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.91,
"change": 0.38
},
"mutagenicity": {
... | 4 | train | seen | CC(C)c1nc(C(=O)NC2C3OCCC3C2c2cccc(Br)c2)n[nH]1 | bbbp+plogp+qed |
mumoinstruct:train:77b6cedd96bb7640 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2cc(NCCO)nc(N)n2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> CN1CCN(c2cc(NCc3ccccc3)nc(N)n2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2cc(NCCO)nc(N)n2)CC1", "properties": {"plogp": {"source": -1.24, "target": 0.62, "change": 1.86}, "qed": {"source": 0.65, "target": 0.89, "change": 0.24}, "drd2": {"source": 0.31, "target": 0.02, "change": -0.29}, "bbbp": {"source": 0.71, "target": 0.96, "change": 0.25}, "mutagenicity": {"sou... | bbbp+plogp+qed | CN1CCN(c2cc(NCCO)nc(N)n2)CC1 | CN1CCN(c2cc(NCc3ccccc3)nc(N)n2)CC1 | {
"plogp": {
"source": -1.24,
"target": 0.62,
"change": 1.86
},
"qed": {
"source": 0.65,
"target": 0.89,
"change": 0.24
},
"drd2": {
"source": 0.31,
"target": 0.02,
"change": -0.29
},
"bbbp": {
"source": 0.71,
"target": 0.96,
"change": 0.25
},
"mutagenic... | 1 | train | seen | CN1CCN(c2cc(NCc3ccccc3)nc(N)n2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:e58561bcb510fe09 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCCC(C([NH3+])C[NH+](C)C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CC1CCCC(C([NH3+])C[NH+](C)c2ccccc2)C1 </SMILES> | {"source_smiles": "CC1CCCC(C([NH3+])C[NH+](C)C)C1", "properties": {"plogp": {"source": -4.69, "target": -2.98, "change": 1.71}, "qed": {"source": 0.6, "target": 0.8, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.92, "change": 0.33}, "mutagenicity": {"source"... | bbbp+plogp+qed | CC1CCCC(C([NH3+])C[NH+](C)C)C1 | CC1CCCC(C([NH3+])C[NH+](C)c2ccccc2)C1 | {
"plogp": {
"source": -4.69,
"target": -2.98,
"change": 1.71
},
"qed": {
"source": 0.6,
"target": 0.8,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.92,
"change": 0.33
},
"mutagenicity": {
... | 5 | train | seen | CC1CCCC(C([NH3+])C[NH+](C)c2ccccc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:325756c02a24b3ae | 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)c1ccc(F)c(F)c1 </SMILES> | {"source_smiles": "CC(C)CNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1", "properties": {"plogp": {"source": -0.74, "target": 0.73, "change": 1.47}, "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": 0.97, "change": 0.26}, "mutagenici... | bbbp+plogp+qed | CC(C)CNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1 | O=C(NCC1CCCN1S(=O)(=O)c1cccs1)c1ccc(F)c(F)c1 | {
"plogp": {
"source": -0.74,
"target": 0.73,
"change": 1.47
},
"qed": {
"source": 0.72,
"target": 0.86,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.97,
"change": 0.26
},
"mutagenicity": {
... | 5 | train | seen | O=C(NCC1CCCN1S(=O)(=O)c1cccs1)c1ccc(F)c(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:7cc85658311cdcf6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CC[NH+](C)C)C(=O)N1CC(n2cc(C(=O)[O-])nn2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CN(CC(F)(F)F)C(=O)N1CC(n2cc(C(=O)[O-])nn2)C1 </SMILES> | {"source_smiles": "CN(CC[NH+](C)C)C(=O)N1CC(n2cc(C(=O)[O-])nn2)C1", "properties": {"plogp": {"source": -5.18, "target": -2.49, "change": 2.69}, "qed": {"source": 0.61, "target": 0.72, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.09, "target": 0.75, "change": 0.66}, "mutag... | bbbp+plogp+qed | CN(CC[NH+](C)C)C(=O)N1CC(n2cc(C(=O)[O-])nn2)C1 | CN(CC(F)(F)F)C(=O)N1CC(n2cc(C(=O)[O-])nn2)C1 | {
"plogp": {
"source": -5.18,
"target": -2.49,
"change": 2.69
},
"qed": {
"source": 0.61,
"target": 0.72,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.09,
"target": 0.75,
"change": 0.66
},
"mutagenicity": {
... | 1 | train | seen | CN(CC(F)(F)F)C(=O)N1CC(n2cc(C(=O)[O-])nn2)C1 | bbbp+plogp+qed |
mumoinstruct:train:6689257601a9e13d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)c2ccc(Nc3cc[nH+]cc3)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> O=C(NC1CCCC1)c1ccc(Nc2cc[nH+]cc2)cc1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)c2ccc(Nc3cc[nH+]cc3)cc2)C1", "properties": {"plogp": {"source": -2.6, "target": 0.76, "change": 3.36}, "qed": {"source": 0.77, "target": 0.91, "change": 0.14}, "drd2": {"source": 0.1, "target": 0.03, "change": -0.07}, "bbbp": {"source": 0.46, "target": 0.89, "change": 0.43}, "mut... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)c2ccc(Nc3cc[nH+]cc3)cc2)C1 | O=C(NC1CCCC1)c1ccc(Nc2cc[nH+]cc2)cc1 | {
"plogp": {
"source": -2.6,
"target": 0.76,
"change": 3.36
},
"qed": {
"source": 0.77,
"target": 0.91,
"change": 0.14
},
"drd2": {
"source": 0.1,
"target": 0.03,
"change": -0.07
},
"bbbp": {
"source": 0.46,
"target": 0.89,
"change": 0.43
},
"mutagenicit... | 2 | train | seen | O=C(NC1CCCC1)c1ccc(Nc2cc[nH+]cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:a8f4939229a0eacf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C(C)NC(=O)C1Cc2ccccc2CN1C(=O)C(N)Cc1c(C)cc(O)cc1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "COC(=O)C(C)NC(=O)C1Cc2ccccc2CN1C(=O)C(N)Cc1c(C)cc(O)cc1C", "properties": {"plogp": {"source": -1.0, "target": 0.32, "change": 1.32}, "qed": {"source": 0.57, "target": 0.9, "change": 0.33}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.22, "target": 0.82, "change": 0.6... | bbbp+plogp+qed | COC(=O)C(C)NC(=O)C1Cc2ccccc2CN1C(=O)C(N)Cc1c(C)cc(O)cc1C | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -1,
"target": 0.32,
"change": 1.32
},
"qed": {
"source": 0.57,
"target": 0.9,
"change": 0.33
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.22,
"target": 0.82,
"change": 0.6
},
"mutagenicity": ... | 0 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | bbbp+plogp+qed |
mumoinstruct:train:7128aede58348e17 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cncc(NC(=O)C(=O)NC2CCCC([NH+](C)C)C2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> Cc1cncc(NC(=O)C(=O)NC2CCCCC2)c1 </SMILES> | {"source_smiles": "Cc1cncc(NC(=O)C(=O)NC2CCCC([NH+](C)C)C2)c1", "properties": {"plogp": {"source": -2.77, "target": 0.83, "change": 3.6}, "qed": {"source": 0.68, "target": 0.8, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.95, "change": 0.45}, "mutagenicity"... | bbbp+plogp+qed | Cc1cncc(NC(=O)C(=O)NC2CCCC([NH+](C)C)C2)c1 | Cc1cncc(NC(=O)C(=O)NC2CCCCC2)c1 | {
"plogp": {
"source": -2.77,
"target": 0.83,
"change": 3.6
},
"qed": {
"source": 0.68,
"target": 0.8,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.95,
"change": 0.45
},
"mutagenicity": {
"... | 5 | train | seen | Cc1cncc(NC(=O)C(=O)NC2CCCCC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:aec5aa9b83334d70 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1nccc(C2CCN(CCO)C2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contai... | <SMILES> Nc1nccc(C2CCN(CC3CC3)C2)n1 </SMILES> | {"source_smiles": "Nc1nccc(C2CCN(CCO)C2)n1", "properties": {"plogp": {"source": -1.51, "target": -0.5, "change": 1.01}, "qed": {"source": 0.72, "target": 0.83, "change": 0.11}, "drd2": {"source": 0.07, "target": 0.45, "change": 0.38}, "bbbp": {"source": 0.77, "target": 0.99, "change": 0.22}, "mutagenicity": {"source": ... | bbbp+plogp+qed | Nc1nccc(C2CCN(CCO)C2)n1 | Nc1nccc(C2CCN(CC3CC3)C2)n1 | {
"plogp": {
"source": -1.51,
"target": -0.5,
"change": 1.01
},
"qed": {
"source": 0.72,
"target": 0.83,
"change": 0.11
},
"drd2": {
"source": 0.07,
"target": 0.45,
"change": 0.38
},
"bbbp": {
"source": 0.77,
"target": 0.99,
"change": 0.22
},
"mutagenici... | 1 | train | seen | Nc1nccc(C2CCN(CC3CC3)C2)n1 | bbbp+plogp+qed |
mumoinstruct:train:d99db8bd1a09a8e1 | 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)n(Cc7cccnc7)c6c5)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (pena... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccccc5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)n(Cc7cccnc7)c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 2.39, "target": 3.58, "change": 1.19}, "qed": {"source": 0.25, "target": 0.45, "change": 0.2}, "drd2": {"source": 0.05, "target": 0.98, "change": 0.93}, "bbbp": {"source": 0.5, "t... | bbbp+plogp+qed | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)n(Cc7cccnc7)c6c5)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccccc5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 2.39,
"target": 3.58,
"change": 1.19
},
"qed": {
"source": 0.25,
"target": 0.45,
"change": 0.2
},
"drd2": {
"source": 0.05,
"target": 0.98,
"change": 0.93
},
"bbbp": {
"source": 0.5,
"target": 0.92,
"change": 0.42
},
"mutagenicity"... | 2 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccccc5)CC4)cccc3[nH]2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:30d555ad6c7be7f9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CO)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CO)C(=O)O", "properties": {"plogp": {"source": -1.79, "target": -0.6, "change": 1.19}, "qed": {"source": 0.4, "target": 0.78, "change": 0.38}, "drd2": {"source": 0.02, "target": 0.37, "change": 0.35}, "bbbp": {"source": 0.11, "target": 0.69, "change": 0.... | bbbp+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CO)C(=O)O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | {
"plogp": {
"source": -1.79,
"target": -0.6,
"change": 1.19
},
"qed": {
"source": 0.4,
"target": 0.78,
"change": 0.38
},
"drd2": {
"source": 0.02,
"target": 0.37,
"change": 0.35
},
"bbbp": {
"source": 0.11,
"target": 0.69,
"change": 0.58
},
"mutagenicit... | 1 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | bbbp+plogp+qed |
mumoinstruct:train:37add0acf1844804 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1", "properties": {"plogp": {"source": 0.58, "target": 1.6, "change": 1.02}, "qed": {"source": 0.47, "target": 0.68, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.26, "change": 0.26}, "bbbp": {"source": 0.57, "target": 0.93, "change": 0.36... | bbbp+plogp+qed | COc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1 | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccccc1 | {
"plogp": {
"source": 0.58,
"target": 1.6,
"change": 1.02
},
"qed": {
"source": 0.47,
"target": 0.68,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0.26,
"change": 0.26
},
"bbbp": {
"source": 0.57,
"target": 0.93,
"change": 0.36
},
"mutagenicity": ... | 4 | train | seen | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:2582a9a3fdcab43c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)C(NC(=O)c1ccc(=O)[nH]c1)c1nnc2n1CCNCC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> Cc1cc(C)c(C(=O)NC(c2nnc3n2CCNCC3)C(C)C)c(C)c1 </SMILES> | {"source_smiles": "CC(C)C(NC(=O)c1ccc(=O)[nH]c1)c1nnc2n1CCNCC2", "properties": {"plogp": {"source": -5.05, "target": -3.37, "change": 1.68}, "qed": {"source": 0.74, "target": 0.88, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.3, "target": 0.77, "change": 0.47}, "mutagen... | bbbp+plogp+qed | CC(C)C(NC(=O)c1ccc(=O)[nH]c1)c1nnc2n1CCNCC2 | Cc1cc(C)c(C(=O)NC(c2nnc3n2CCNCC3)C(C)C)c(C)c1 | {
"plogp": {
"source": -5.05,
"target": -3.37,
"change": 1.68
},
"qed": {
"source": 0.74,
"target": 0.88,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.3,
"target": 0.77,
"change": 0.47
},
"mutagenicity"... | 5 | train | seen | Cc1cc(C)c(C(=O)NC(c2nnc3n2CCNCC3)C(C)C)c(C)c1 | bbbp+plogp+qed |
mumoinstruct:train:7be9816b01392449 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=S)NNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C </SMILES> | {"source_smiles": "CNC(=S)NNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC", "properties": {"plogp": {"source": -0.3, "target": 1.44, "change": 1.74}, "qed": {"source": 0.16, "target": 0.41, "change": 0.25}, "drd2": {"source": 0.05, "target": 0.34, "change": 0.29}, "bbbp": {"source": 0.39, "target": ... | bbbp+plogp+qed | CNC(=S)NNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | {
"plogp": {
"source": -0.3,
"target": 1.44,
"change": 1.74
},
"qed": {
"source": 0.16,
"target": 0.41,
"change": 0.25
},
"drd2": {
"source": 0.05,
"target": 0.34,
"change": 0.29
},
"bbbp": {
"source": 0.39,
"target": 0.78,
"change": 0.39
},
"mutagenicit... | 0 | train | seen | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | bbbp+plogp+qed |
mumoinstruct:train:5a363004b3106053 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)[NH2+]CCCC(=O)Nc1cc(Br)ccc1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CCCNC(=O)CCCC(=O)Nc1cc(Br)ccc1O </SMILES> | {"source_smiles": "CC(C)[NH2+]CCCC(=O)Nc1cc(Br)ccc1O", "properties": {"plogp": {"source": -0.28, "target": 1.74, "change": 2.02}, "qed": {"source": 0.55, "target": 0.67, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.86, "change": 0.21}, "mutagenicity": {"so... | bbbp+plogp+qed | CC(C)[NH2+]CCCC(=O)Nc1cc(Br)ccc1O | CCCNC(=O)CCCC(=O)Nc1cc(Br)ccc1O | {
"plogp": {
"source": -0.28,
"target": 1.74,
"change": 2.02
},
"qed": {
"source": 0.55,
"target": 0.67,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.86,
"change": 0.21
},
"mutagenicity": {
... | 2 | train | seen | CCCNC(=O)CCCC(=O)Nc1cc(Br)ccc1O | bbbp+plogp+qed |
mumoinstruct:train:1432ecca5c4613b5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1CC(=O)Nc2cc(C(=O)NC3CC[NH+](C4CCCC4)CC3)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CCN1CC(=O)Nc2cc(C(=O)NC3CCC(C)(C)CC3)ccc21 </SMILES> | {"source_smiles": "CCN1CC(=O)Nc2cc(C(=O)NC3CC[NH+](C4CCCC4)CC3)ccc21", "properties": {"plogp": {"source": -1.39, "target": 1.27, "change": 2.66}, "qed": {"source": 0.74, "target": 0.9, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.95, "change": 0.28}, "muta... | bbbp+plogp+qed | CCN1CC(=O)Nc2cc(C(=O)NC3CC[NH+](C4CCCC4)CC3)ccc21 | CCN1CC(=O)Nc2cc(C(=O)NC3CCC(C)(C)CC3)ccc21 | {
"plogp": {
"source": -1.39,
"target": 1.27,
"change": 2.66
},
"qed": {
"source": 0.74,
"target": 0.9,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.95,
"change": 0.28
},
"mutagenicity": {
... | 4 | train | seen | CCN1CC(=O)Nc2cc(C(=O)NC3CCC(C)(C)CC3)ccc21 | bbbp+plogp+qed |
mumoinstruct:train:187ed243804dd86f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCc1cccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1 </SMILES> | {"source_smiles": "CCc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c1", "properties": {"plogp": {"source": -2.49, "target": 1.66, "change": 4.15}, "qed": {"source": 0.73, "target": 0.9, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.76, "change": 0.25}, "mutage... | bbbp+plogp+qed | CCc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c1 | CCc1cccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1 | {
"plogp": {
"source": -2.49,
"target": 1.66,
"change": 4.15
},
"qed": {
"source": 0.73,
"target": 0.9,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.76,
"change": 0.25
},
"mutagenicity": {
... | 0 | train | seen | CCc1cccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1 | bbbp+plogp+qed |
mumoinstruct:train:fff4e3a7579a73fa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CC(C)(O)CNC(=O)Nc1c[nH]nc1-c1ccccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC(C)(C)C(C)(O)CNC(=O)Nc1c[nH]nc1-c1ccccn1 </SMILES> | {"source_smiles": "C[NH+](C)CC(C)(O)CNC(=O)Nc1c[nH]nc1-c1ccccn1", "properties": {"plogp": {"source": -3.18, "target": -0.38, "change": 2.8}, "qed": {"source": 0.49, "target": 0.69, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.16, "target": 0.8, "change": 0.64}, "mutagenici... | bbbp+plogp+qed | C[NH+](C)CC(C)(O)CNC(=O)Nc1c[nH]nc1-c1ccccn1 | CC(C)(C)C(C)(O)CNC(=O)Nc1c[nH]nc1-c1ccccn1 | {
"plogp": {
"source": -3.18,
"target": -0.38,
"change": 2.8
},
"qed": {
"source": 0.49,
"target": 0.69,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.16,
"target": 0.8,
"change": 0.64
},
"mutagenicity": {
... | 2 | train | seen | CC(C)(C)C(C)(O)CNC(=O)Nc1c[nH]nc1-c1ccccn1 | bbbp+plogp+qed |
mumoinstruct:train:2c99fbed7c95acc6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1CCCC([NH+]2CCCCC2CCO)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> O=C1CCCC([NH+]2CCCCC2CCOc2ccccc2)C1 </SMILES> | {"source_smiles": "O=C1CCCC([NH+]2CCCCC2CCO)C1", "properties": {"plogp": {"source": -3.82, "target": -1.42, "change": 2.4}, "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": 0.81, "change": 0.45}, "mutagenicity": {"source":... | bbbp+plogp+qed | O=C1CCCC([NH+]2CCCCC2CCO)C1 | O=C1CCCC([NH+]2CCCCC2CCOc2ccccc2)C1 | {
"plogp": {
"source": -3.82,
"target": -1.42,
"change": 2.4
},
"qed": {
"source": 0.73,
"target": 0.91,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.36,
"target": 0.81,
"change": 0.45
},
"mutagenicity": {
... | 2 | train | seen | O=C1CCCC([NH+]2CCCCC2CCOc2ccccc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:3bdcb4d57356c968 | 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)Nc2cc(Cl)cc(Cl)c2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1", "properties": {"plogp": {"source": 0.61, "target": 2.48, "change": 1.87}, "qed": {"source": 0.74, "target": 0.88, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.42, "target": 0.62, "change": 0.2}, "mutagen... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 | Cc1ccc(S(=O)(=O)NC(=O)Nc2cc(Cl)cc(Cl)c2)cc1 | {
"plogp": {
"source": 0.61,
"target": 2.48,
"change": 1.87
},
"qed": {
"source": 0.74,
"target": 0.88,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.42,
"target": 0.62,
"change": 0.2
},
"mutagenicity": {
... | 2 | train | seen | Cc1ccc(S(=O)(=O)NC(=O)Nc2cc(Cl)cc(Cl)c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:9f88bf6d918d134b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)c1ccc(-c2nc(NCCO)nc(O)c2C#N)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CCCNc1nc(O)c(C#N)c(-c2ccc(N(C)C)cc2)n1 </SMILES> | {"source_smiles": "CN(C)c1ccc(-c2nc(NCCO)nc(O)c2C#N)cc1", "properties": {"plogp": {"source": -0.06, "target": 1.02, "change": 1.08}, "qed": {"source": 0.76, "target": 0.88, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.2, "target": 0.53, "change": 0.33}, "mutagenicity": {"... | bbbp+plogp+qed | CN(C)c1ccc(-c2nc(NCCO)nc(O)c2C#N)cc1 | CCCNc1nc(O)c(C#N)c(-c2ccc(N(C)C)cc2)n1 | {
"plogp": {
"source": -0.06,
"target": 1.02,
"change": 1.08
},
"qed": {
"source": 0.76,
"target": 0.88,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.2,
"target": 0.53,
"change": 0.33
},
"mutagenicity": {
... | 4 | train | seen | CCCNc1nc(O)c(C#N)c(-c2ccc(N(C)C)cc2)n1 | bbbp+plogp+qed |
mumoinstruct:train:d54cefa88659176e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NC3CC3)ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 </SMILES> | {"source_smiles": "O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NC3CC3)ccc12", "properties": {"plogp": {"source": 0.26, "target": 1.62, "change": 1.36}, "qed": {"source": 0.28, "target": 0.49, "change": 0.21}, "drd2": {"source": 0.49, "target": 0.92, "change": 0.43}, "bbbp": {"source": 0.45, "target... | bbbp+plogp+qed | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NC3CC3)ccc12 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | {
"plogp": {
"source": 0.26,
"target": 1.62,
"change": 1.36
},
"qed": {
"source": 0.28,
"target": 0.49,
"change": 0.21
},
"drd2": {
"source": 0.49,
"target": 0.92,
"change": 0.43
},
"bbbp": {
"source": 0.45,
"target": 0.74,
"change": 0.29
},
"mutagenicit... | 2 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | bbbp+plogp+qed |
mumoinstruct:train:2822207258d5bcad | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CC4C(C3)C4C(=O)O)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC(=O)NCC1CN(c2ccc(-n3cccn3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CC4C(C3)C4C(=O)O)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.45, "target": -0.3, "change": 1.15}, "qed": {"source": 0.8, "target": 0.93, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.92, "change": 0.22}, "mu... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CC4C(C3)C4C(=O)O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3cccn3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.45,
"target": -0.3,
"change": 1.15
},
"qed": {
"source": 0.8,
"target": 0.93,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.92,
"change": 0.22
},
"mutagenicity": {
... | 2 | train | seen | CC(=O)NCC1CN(c2ccc(-n3cccn3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:40b07bff44991876 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) ... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1", "properties": {"plogp": {"source": -0.19, "target": 1.62, "change": 1.81}, "qed": {"source": 0.32, "target": 0.49, "change": 0.17}, "drd2": {"source": 0.39, "target": 0.92, "change": 0.53}, "bbbp": {"source": 0.26, "target": 0... | bbbp+plogp+qed | NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | {
"plogp": {
"source": -0.19,
"target": 1.62,
"change": 1.81
},
"qed": {
"source": 0.32,
"target": 0.49,
"change": 0.17
},
"drd2": {
"source": 0.39,
"target": 0.92,
"change": 0.53
},
"bbbp": {
"source": 0.26,
"target": 0.74,
"change": 0.48
},
"mutagenici... | 4 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | bbbp+plogp+qed |
mumoinstruct:train:828429cf5c504d19 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)C1Cc2ccccc2CN1)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CC(CCc1ccccc1)NC(=O)C1Cc2ccccc2CN1 </SMILES> | {"source_smiles": "CC(NC(=O)C1Cc2ccccc2CN1)C(=O)O", "properties": {"plogp": {"source": -1.12, "target": 0.79, "change": 1.91}, "qed": {"source": 0.72, "target": 0.89, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.95, "change": 0.23}, "mutagenicity": {"sou... | bbbp+plogp+qed | CC(NC(=O)C1Cc2ccccc2CN1)C(=O)O | CC(CCc1ccccc1)NC(=O)C1Cc2ccccc2CN1 | {
"plogp": {
"source": -1.12,
"target": 0.79,
"change": 1.91
},
"qed": {
"source": 0.72,
"target": 0.89,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.95,
"change": 0.23
},
"mutagenicity"... | 1 | train | seen | CC(CCc1ccccc1)NC(=O)C1Cc2ccccc2CN1 | bbbp+plogp+qed |
mumoinstruct:train:302cd575bd609160 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> C=CCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O </SMILES> | {"source_smiles": "C=CCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O", "properties": {"plogp": {"source": -0.2, "target": 1.0, "change": 1.2}, "qed": {"source": 0.28, "target": 0.39, "change": 0.11}, "drd2": {"source": 0.13, "target": 0.62, "change": 0.49}, "bbbp": {"source": 0.49, "target": 0.75, "change": 0... | bbbp+plogp+qed | C=CCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O | C=CCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O | {
"plogp": {
"source": -0.2,
"target": 1,
"change": 1.2
},
"qed": {
"source": 0.28,
"target": 0.39,
"change": 0.11
},
"drd2": {
"source": 0.13,
"target": 0.62,
"change": 0.49
},
"bbbp": {
"source": 0.49,
"target": 0.75,
"change": 0.26
},
"mutagenicity": ... | 2 | train | seen | C=CCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O | bbbp+plogp+qed |
mumoinstruct:train:977d933bddd65312 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cccc(S(N)(=O)=O)c3)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CCc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1 </SMILES> | {"source_smiles": "CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cccc(S(N)(=O)=O)c3)c2)CC1", "properties": {"plogp": {"source": 0.03, "target": 1.53, "change": 1.5}, "qed": {"source": 0.7, "target": 0.86, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.9, "change": 0.4}, "mu... | bbbp+plogp+qed | CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cccc(S(N)(=O)=O)c3)c2)CC1 | CCc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1 | {
"plogp": {
"source": 0.03,
"target": 1.53,
"change": 1.5
},
"qed": {
"source": 0.7,
"target": 0.86,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.9,
"change": 0.4
},
"mutagenicity": {
"sou... | 4 | train | seen | CCc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1 | bbbp+plogp+qed |
mumoinstruct:train:fd127309f5ddc342 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CNC(=O)CSCC(N)=O)[NH+]1CCc2sccc2C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CC(CNC(=O)c1ccc(F)cc1)[NH+]1CCc2sccc2C1 </SMILES> | {"source_smiles": "CC(CNC(=O)CSCC(N)=O)[NH+]1CCc2sccc2C1", "properties": {"plogp": {"source": -3.67, "target": -1.51, "change": 2.16}, "qed": {"source": 0.63, "target": 0.88, "change": 0.25}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.51, "target": 0.87, "change": 0.36}, "mutagenicity... | bbbp+plogp+qed | CC(CNC(=O)CSCC(N)=O)[NH+]1CCc2sccc2C1 | CC(CNC(=O)c1ccc(F)cc1)[NH+]1CCc2sccc2C1 | {
"plogp": {
"source": -3.67,
"target": -1.51,
"change": 2.16
},
"qed": {
"source": 0.63,
"target": 0.88,
"change": 0.25
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.51,
"target": 0.87,
"change": 0.36
},
"mutagenicity... | 5 | train | seen | CC(CNC(=O)c1ccc(F)cc1)[NH+]1CCc2sccc2C1 | bbbp+plogp+qed |
mumoinstruct:train:4ebf89e2726f79c6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C(C)C)cc1 </SMILES> | {"source_smiles": "COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1", "properties": {"plogp": {"source": -1.38, "target": 2.81, "change": 4.19}, "qed": {"source": 0.55, "target": 0.67, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.4, "target": 0.74, "change": 0.3... | bbbp+plogp+qed | COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 | COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C(C)C)cc1 | {
"plogp": {
"source": -1.38,
"target": 2.81,
"change": 4.19
},
"qed": {
"source": 0.55,
"target": 0.67,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.4,
"target": 0.74,
"change": 0.34
},
"mutagenicity": {
... | 4 | train | seen | COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C(C)C)cc1 | bbbp+plogp+qed |
mumoinstruct:train:be732256740fe8cf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH2+]CC(O)C1CCCc2cccnc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> CC(C)CC(O)C1CCCc2cccnc21 </SMILES> | {"source_smiles": "C[NH2+]CC(O)C1CCCc2cccnc21", "properties": {"plogp": {"source": -3.02, "target": 0.15, "change": 3.17}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.13, "target": 0.13, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.98, "change": 0.5}, "mutagenicity": {"source":... | bbbp+plogp+qed | C[NH2+]CC(O)C1CCCc2cccnc21 | CC(C)CC(O)C1CCCc2cccnc21 | {
"plogp": {
"source": -3.02,
"target": 0.15,
"change": 3.17
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0.13,
"target": 0.13,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.98,
"change": 0.5
},
"mutagenicity":... | 0 | train | seen | CC(C)CC(O)C1CCCc2cccnc21 | bbbp+plogp+qed |
mumoinstruct:train:119816adba8ee2c6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C2=NOC(C(=O)NCO)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> COc1ccc(C2=NOC(C(=O)NCc3ccc(F)cc3)C2)cc1 </SMILES> | {"source_smiles": "COc1ccc(C2=NOC(C(=O)NCO)C2)cc1", "properties": {"plogp": {"source": -1.05, "target": 1.01, "change": 2.06}, "qed": {"source": 0.75, "target": 0.92, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.89, "change": 0.21}, "mutagenicity": {"sourc... | bbbp+plogp+qed | COc1ccc(C2=NOC(C(=O)NCO)C2)cc1 | COc1ccc(C2=NOC(C(=O)NCc3ccc(F)cc3)C2)cc1 | {
"plogp": {
"source": -1.05,
"target": 1.01,
"change": 2.06
},
"qed": {
"source": 0.75,
"target": 0.92,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.89,
"change": 0.21
},
"mutagenicity": {
... | 1 | train | seen | COc1ccc(C2=NOC(C(=O)NCc3ccc(F)cc3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:26662d40099111c0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Cc1c[nH]c2c(OCC(=O)O)cccc12)NCC(O)c1cccc(Cl)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CC(Cc1c[nH]c2cc(Cl)ccc12)NCC(O)c1cccc(Cl)c1 </SMILES> | {"source_smiles": "CC(Cc1c[nH]c2c(OCC(=O)O)cccc12)NCC(O)c1cccc(Cl)c1", "properties": {"plogp": {"source": 0.86, "target": 1.92, "change": 1.06}, "qed": {"source": 0.44, "target": 0.59, "change": 0.15}, "drd2": {"source": 0.31, "target": 0.78, "change": 0.47}, "bbbp": {"source": 0.41, "target": 0.82, "change": 0.41}, "m... | bbbp+plogp+qed | CC(Cc1c[nH]c2c(OCC(=O)O)cccc12)NCC(O)c1cccc(Cl)c1 | CC(Cc1c[nH]c2cc(Cl)ccc12)NCC(O)c1cccc(Cl)c1 | {
"plogp": {
"source": 0.86,
"target": 1.92,
"change": 1.06
},
"qed": {
"source": 0.44,
"target": 0.59,
"change": 0.15
},
"drd2": {
"source": 0.31,
"target": 0.78,
"change": 0.47
},
"bbbp": {
"source": 0.41,
"target": 0.82,
"change": 0.41
},
"mutagenicit... | 4 | train | seen | CC(Cc1c[nH]c2cc(Cl)ccc12)NCC(O)c1cccc(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:fd706d707ce0b099 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)cc3)CC2)cc1 </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": "COc1ccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)cc3)CC2)cc1", "properties": {"plogp": {"source": 0.8, "target": 2.33, "change": 1.53}, "qed": {"source": 0.78, "target": 0.95, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.67, "target": 0.97, "change": 0.3}, "mut... | bbbp+plogp+qed | COc1ccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)cc3)CC2)cc1 | COc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1 | {
"plogp": {
"source": 0.8,
"target": 2.33,
"change": 1.53
},
"qed": {
"source": 0.78,
"target": 0.95,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.67,
"target": 0.97,
"change": 0.3
},
"mutagenicity": ... | 2 | train | seen | COc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:2149667789323527 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCc1nccc(N2CCN(c3ccnc(CO)n3)CC2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> OCc1nccc(N2CCN(c3ccccc3)CC2)n1 </SMILES> | {"source_smiles": "OCc1nccc(N2CCN(c3ccnc(CO)n3)CC2)n1", "properties": {"plogp": {"source": -1.4, "target": 0.52, "change": 1.92}, "qed": {"source": 0.79, "target": 0.91, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}, "mutagenicity": {... | bbbp+plogp+qed | OCc1nccc(N2CCN(c3ccnc(CO)n3)CC2)n1 | OCc1nccc(N2CCN(c3ccccc3)CC2)n1 | {
"plogp": {
"source": -1.4,
"target": 0.52,
"change": 1.92
},
"qed": {
"source": 0.79,
"target": 0.91,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenicity"... | 2 | train | seen | OCc1nccc(N2CCN(c3ccccc3)CC2)n1 | bbbp+plogp+qed |
mumoinstruct:train:23500aed2ade299f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(Cl)cc3)ccc21 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc21", "properties": {"plogp": {"source": 0.25, "target": 1.86, "change": 1.61}, "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 | CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(Cl)cc3)ccc21 | {
"plogp": {
"source": 0.25,
"target": 1.86,
"change": 1.61
},
"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": {
... | 0 | train | seen | CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(Cl)cc3)ccc21 | bbbp+plogp+qed |
mumoinstruct:train:608dd24a8b712c93 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC(C)CN(S(=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> CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3)C1 </SMILES> | {"source_smiles": "CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)C1", "properties": {"plogp": {"source": -4.22, "target": -0.24, "change": 3.98}, "qed": {"source": 0.78, "target": 0.91, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.75, "target": 0.97, "change": 0.22}, "... | bbbp+plogp+qed | CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)C1 | CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3)C1 | {
"plogp": {
"source": -4.22,
"target": -0.24,
"change": 3.98
},
"qed": {
"source": 0.78,
"target": 0.91,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.75,
"target": 0.97,
"change": 0.22
},
"mutagenicity": {
... | 0 | train | seen | CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3)C1 | bbbp+plogp+qed |
mumoinstruct:train:63802432aa4b9db1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1nccs1)c1cccnc1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain... | <SMILES> O=C(Nc1nccs1)c1ccccc1Br </SMILES> | {"source_smiles": "O=C(Nc1nccs1)c1cccnc1O", "properties": {"plogp": {"source": 0.29, "target": 2.1, "change": 1.81}, "qed": {"source": 0.81, "target": 0.92, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.97, "change": 0.42}, "mutagenicity": {"source": 0.49, ... | bbbp+plogp+qed | O=C(Nc1nccs1)c1cccnc1O | O=C(Nc1nccs1)c1ccccc1Br | {
"plogp": {
"source": 0.29,
"target": 2.1,
"change": 1.81
},
"qed": {
"source": 0.81,
"target": 0.92,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.97,
"change": 0.42
},
"mutagenicity": {
... | 1 | train | seen | O=C(Nc1nccs1)c1ccccc1Br | bbbp+plogp+qed |
mumoinstruct:train:c8c8d6ae1bd408ac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCCN(c2cncc(-c3cccc(C=CC4=NNNN4)c3)n2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CN1CCCN(c2cncc(-c3cccc(C=CC(N)=O)c3)n2)CC1 </SMILES> | {"source_smiles": "CN1CCCN(c2cncc(-c3cccc(C=CC4=NNNN4)c3)n2)CC1", "properties": {"plogp": {"source": -4.23, "target": -3.09, "change": 1.14}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.04, "target": 0.05, "change": 0.01}, "bbbp": {"source": 0.73, "target": 0.96, "change": 0.23}, "muta... | bbbp+plogp+qed | CN1CCCN(c2cncc(-c3cccc(C=CC4=NNNN4)c3)n2)CC1 | CN1CCCN(c2cncc(-c3cccc(C=CC(N)=O)c3)n2)CC1 | {
"plogp": {
"source": -4.23,
"target": -3.09,
"change": 1.14
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0.04,
"target": 0.05,
"change": 0.01
},
"bbbp": {
"source": 0.73,
"target": 0.96,
"change": 0.23
},
"mutagenic... | 5 | train | seen | CN1CCCN(c2cncc(-c3cccc(C=CC(N)=O)c3)n2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:e705a40cd8fd54b2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(N2CCN(CCCc3cn[nH]c3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> Fc1ccc(N2CCN(CCCc3cn[nH]c3)CC2)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(N2CCN(CCCc3cn[nH]c3)CC2)cc1", "properties": {"plogp": {"source": -0.03, "target": 1.18, "change": 1.21}, "qed": {"source": 0.8, "target": 0.92, "change": 0.12}, "drd2": {"source": 0.26, "target": 0.69, "change": 0.43}, "bbbp": {"source": 0.54, "target": 0.93, "change": 0.39}, "mutagen... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(N2CCN(CCCc3cn[nH]c3)CC2)cc1 | Fc1ccc(N2CCN(CCCc3cn[nH]c3)CC2)cc1 | {
"plogp": {
"source": -0.03,
"target": 1.18,
"change": 1.21
},
"qed": {
"source": 0.8,
"target": 0.92,
"change": 0.12
},
"drd2": {
"source": 0.26,
"target": 0.69,
"change": 0.43
},
"bbbp": {
"source": 0.54,
"target": 0.93,
"change": 0.39
},
"mutagenicit... | 4 | train | seen | Fc1ccc(N2CCN(CCCc3cn[nH]c3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:7653f6a36f66b6f0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC=CC[NH+]1CCCC(C(=O)[O-])C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> Cc1ccc(C=CC[NH+]2CCCC(C(=O)[O-])C2)cc1 </SMILES> | {"source_smiles": "CC=CC[NH+]1CCCC(C(=O)[O-])C1", "properties": {"plogp": {"source": -5.76, "target": -3.31, "change": 2.45}, "qed": {"source": 0.55, "target": 0.83, "change": 0.28}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.3, "target": 0.53, "change": 0.23}, "mutagenicity": {"sourc... | bbbp+plogp+qed | CC=CC[NH+]1CCCC(C(=O)[O-])C1 | Cc1ccc(C=CC[NH+]2CCCC(C(=O)[O-])C2)cc1 | {
"plogp": {
"source": -5.76,
"target": -3.31,
"change": 2.45
},
"qed": {
"source": 0.55,
"target": 0.83,
"change": 0.28
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.3,
"target": 0.53,
"change": 0.23
},
"mutagenicity"... | 4 | train | seen | Cc1ccc(C=CC[NH+]2CCCC(C(=O)[O-])C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:5836a31ac7020070 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)c2cnn3c2NC(=C2CC2)C=C3C(F)F)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> Cc1ccc(NC(=O)c2cnn3c2NC(=C2CC2)C=C3C(F)F)cc1C </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)c2cnn3c2NC(=C2CC2)C=C3C(F)F)cc1", "properties": {"plogp": {"source": -0.05, "target": 1.35, "change": 1.4}, "qed": {"source": 0.72, "target": 0.86, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.65, "target": 0.94, "change": 0.29},... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)c2cnn3c2NC(=C2CC2)C=C3C(F)F)cc1 | Cc1ccc(NC(=O)c2cnn3c2NC(=C2CC2)C=C3C(F)F)cc1C | {
"plogp": {
"source": -0.05,
"target": 1.35,
"change": 1.4
},
"qed": {
"source": 0.72,
"target": 0.86,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.65,
"target": 0.94,
"change": 0.29
},
"mutagenicity":... | 5 | train | seen | Cc1ccc(NC(=O)c2cnn3c2NC(=C2CC2)C=C3C(F)F)cc1C | bbbp+plogp+qed |
mumoinstruct:train:ad518d85fab871f4 | 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> Cc1ccc(C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1C </SMILES> | {"source_smiles": "CC(C)CNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1", "properties": {"plogp": {"source": -0.74, "target": 1.04, "change": 1.78}, "qed": {"source": 0.72, "target": 0.87, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.91, "change": 0.2}, "mutagenicit... | bbbp+plogp+qed | CC(C)CNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1 | Cc1ccc(C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1C | {
"plogp": {
"source": -0.74,
"target": 1.04,
"change": 1.78
},
"qed": {
"source": 0.72,
"target": 0.87,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"mutagenicity": {
... | 2 | train | seen | Cc1ccc(C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1C | bbbp+plogp+qed |
mumoinstruct:train:8325dfa03ebc81c1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and... | <SMILES> Oc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5", "properties": {"plogp": {"source": -20.34, "target": -19.32, "change": 1.02}, "qed": {"source": 0.16, "target": 0.5, "change": 0.34}, "drd2": {"source": 0.43, "target": 0.96, "change": 0.53}, "bbbp": {"source": 0.58, "target": 0.... | bbbp+plogp+qed | N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | Oc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -20.34,
"target": -19.32,
"change": 1.02
},
"qed": {
"source": 0.16,
"target": 0.5,
"change": 0.34
},
"drd2": {
"source": 0.43,
"target": 0.96,
"change": 0.53
},
"bbbp": {
"source": 0.58,
"target": 0.88,
"change": 0.3
},
"mutagenic... | 5 | train | seen | Oc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+plogp+qed |
mumoinstruct:train:7efd3d05766e5efd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)C1CCC[NH+](C(C)C(=O)N2CCC(C(N)=O)CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cc1ccc(C2CCN(C(=O)C(C)[NH+]3CCCC(C(C)O)C3)CC2)s1 </SMILES> | {"source_smiles": "CC(O)C1CCC[NH+](C(C)C(=O)N2CCC(C(N)=O)CC2)C1", "properties": {"plogp": {"source": -4.27, "target": -2.23, "change": 2.04}, "qed": {"source": 0.61, "target": 0.85, "change": 0.24}, "drd2": {"source": 0.0, "target": 0.03, "change": 0.03}, "bbbp": {"source": 0.21, "target": 0.49, "change": 0.28}, "mutag... | bbbp+plogp+qed | CC(O)C1CCC[NH+](C(C)C(=O)N2CCC(C(N)=O)CC2)C1 | Cc1ccc(C2CCN(C(=O)C(C)[NH+]3CCCC(C(C)O)C3)CC2)s1 | {
"plogp": {
"source": -4.27,
"target": -2.23,
"change": 2.04
},
"qed": {
"source": 0.61,
"target": 0.85,
"change": 0.24
},
"drd2": {
"source": 0,
"target": 0.03,
"change": 0.03
},
"bbbp": {
"source": 0.21,
"target": 0.49,
"change": 0.28
},
"mutagenicity... | 0 | train | seen | Cc1ccc(C2CCN(C(=O)C(C)[NH+]3CCCC(C(C)O)C3)CC2)s1 | bbbp+plogp+qed |
mumoinstruct:train:534eb534e0b2964f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C1NC(=O)C(=Cc2ccc(O)c(O)c2)S1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> N=C1NC(=O)C(=Cc2ccc(Oc3ccccc3)c(O)c2)S1 </SMILES> | {"source_smiles": "N=C1NC(=O)C(=Cc2ccc(O)c(O)c2)S1", "properties": {"plogp": {"source": -0.52, "target": 1.35, "change": 1.87}, "qed": {"source": 0.44, "target": 0.76, "change": 0.32}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.52, "target": 0.73, "change": 0.21}, "mutagenicity": {"sour... | bbbp+plogp+qed | N=C1NC(=O)C(=Cc2ccc(O)c(O)c2)S1 | N=C1NC(=O)C(=Cc2ccc(Oc3ccccc3)c(O)c2)S1 | {
"plogp": {
"source": -0.52,
"target": 1.35,
"change": 1.87
},
"qed": {
"source": 0.44,
"target": 0.76,
"change": 0.32
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.52,
"target": 0.73,
"change": 0.21
},
"mutagenicity": {
... | 5 | train | seen | N=C1NC(=O)C(=Cc2ccc(Oc3ccccc3)c(O)c2)S1 | bbbp+plogp+qed |
mumoinstruct:train:2732f33b6363eeb6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cccc(O)c4O)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cccc(O)c4O)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": 0.81, "target": 1.82, "change": 1.01}, "qed": {"source": 0.5, "target": 0.68, "change": 0.18}, "drd2": {"source": 0.02, "target": 0.96, "change": 0.94}, "bbbp": {"source": 0.28, "target": 0.64, "change"... | bbbp+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cccc(O)c4O)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": 0.81,
"target": 1.82,
"change": 1.01
},
"qed": {
"source": 0.5,
"target": 0.68,
"change": 0.18
},
"drd2": {
"source": 0.02,
"target": 0.96,
"change": 0.94
},
"bbbp": {
"source": 0.28,
"target": 0.64,
"change": 0.36
},
"mutagenicity... | 5 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | bbbp+plogp+qed |
mumoinstruct:train:4ded4743a1d3ab74 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)CCCn1cnc2ccccc2c1=O)c1ncn[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CC(C)NC(=O)CCCn1cnc2ccccc2c1=O </SMILES> | {"source_smiles": "CC(NC(=O)CCCn1cnc2ccccc2c1=O)c1ncn[nH]1", "properties": {"plogp": {"source": -0.45, "target": 0.99, "change": 1.44}, "qed": {"source": 0.71, "target": 0.9, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.62, "target": 0.96, "change": 0.34}, "mutagenicity":... | bbbp+plogp+qed | CC(NC(=O)CCCn1cnc2ccccc2c1=O)c1ncn[nH]1 | CC(C)NC(=O)CCCn1cnc2ccccc2c1=O | {
"plogp": {
"source": -0.45,
"target": 0.99,
"change": 1.44
},
"qed": {
"source": 0.71,
"target": 0.9,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 0.96,
"change": 0.34
},
"mutagenicity": {
... | 5 | train | seen | CC(C)NC(=O)CCCn1cnc2ccccc2c1=O | bbbp+plogp+qed |
mumoinstruct:train:3383fcdf4ac01594 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc(CNC2C[NH+]3CCC2CC3)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> c1ccc(Oc2ccc(CNC3C[NH+]4CCC3CC4)nc2)cc1 </SMILES> | {"source_smiles": "Oc1ccc(CNC2C[NH+]3CCC2CC3)nc1", "properties": {"plogp": {"source": -4.4, "target": -2.11, "change": 2.29}, "qed": {"source": 0.66, "target": 0.88, "change": 0.22}, "drd2": {"source": 0.08, "target": 0.07, "change": -0.01}, "bbbp": {"source": 0.17, "target": 0.61, "change": 0.44}, "mutagenicity": {"so... | bbbp+plogp+qed | Oc1ccc(CNC2C[NH+]3CCC2CC3)nc1 | c1ccc(Oc2ccc(CNC3C[NH+]4CCC3CC4)nc2)cc1 | {
"plogp": {
"source": -4.4,
"target": -2.11,
"change": 2.29
},
"qed": {
"source": 0.66,
"target": 0.88,
"change": 0.22
},
"drd2": {
"source": 0.08,
"target": 0.07,
"change": -0.01
},
"bbbp": {
"source": 0.17,
"target": 0.61,
"change": 0.44
},
"mutagenic... | 0 | train | seen | c1ccc(Oc2ccc(CNC3C[NH+]4CCC3CC4)nc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:a5c698d7dd327433 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(F)cccc1C[NH+]1CC(CO)C(CN2CCC[NH+](C)CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1c(F)cccc1C[NH+]1CC(CN2CCC[NH+](C)CC2)C(c2ccccc2Cl)C1 </SMILES> | {"source_smiles": "Cc1c(F)cccc1C[NH+]1CC(CO)C(CN2CCC[NH+](C)CC2)C1", "properties": {"plogp": {"source": -8.71, "target": -6.27, "change": 2.44}, "qed": {"source": 0.63, "target": 0.74, "change": 0.11}, "drd2": {"source": 0.05, "target": 0.3, "change": 0.25}, "bbbp": {"source": 0.31, "target": 0.69, "change": 0.38}, "mu... | bbbp+plogp+qed | Cc1c(F)cccc1C[NH+]1CC(CO)C(CN2CCC[NH+](C)CC2)C1 | Cc1c(F)cccc1C[NH+]1CC(CN2CCC[NH+](C)CC2)C(c2ccccc2Cl)C1 | {
"plogp": {
"source": -8.71,
"target": -6.27,
"change": 2.44
},
"qed": {
"source": 0.63,
"target": 0.74,
"change": 0.11
},
"drd2": {
"source": 0.05,
"target": 0.3,
"change": 0.25
},
"bbbp": {
"source": 0.31,
"target": 0.69,
"change": 0.38
},
"mutagenici... | 4 | train | seen | Cc1c(F)cccc1C[NH+]1CC(CN2CCC[NH+](C)CC2)C(c2ccccc2Cl)C1 | bbbp+plogp+qed |
mumoinstruct:train:d2f606e029d3a07a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](CCS)Cc1cccnc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a... | <SMILES> C[NH+](CCCc1ccccc1)Cc1cccnc1 </SMILES> | {"source_smiles": "C[NH+](CCS)Cc1cccnc1", "properties": {"plogp": {"source": -3.22, "target": -0.71, "change": 2.51}, "qed": {"source": 0.63, "target": 0.81, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.17, "target": 0.45, "change": 0.28}, "mutagenicity": {"source": 0.0... | bbbp+plogp+qed | C[NH+](CCS)Cc1cccnc1 | C[NH+](CCCc1ccccc1)Cc1cccnc1 | {
"plogp": {
"source": -3.22,
"target": -0.71,
"change": 2.51
},
"qed": {
"source": 0.63,
"target": 0.81,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.17,
"target": 0.45,
"change": 0.28
},
"mutagenicity... | 2 | train | seen | C[NH+](CCCc1ccccc1)Cc1cccnc1 | bbbp+plogp+qed |
mumoinstruct:train:e22c866d19746607 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCCC(C(=O)NCC(c2ccco2)[NH+]2CCCC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CC(C)(C)OC(=O)N1CCCC(C(=O)NCC(c2ccco2)[NH+]2CCCC2)C1 </SMILES> | {"source_smiles": "C[NH+]1CCCC(C(=O)NCC(c2ccco2)[NH+]2CCCC2)C1", "properties": {"plogp": {"source": -5.28, "target": -1.67, "change": 3.61}, "qed": {"source": 0.66, "target": 0.8, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.25, "target": 0.55, "change": 0.3}, "mutagen... | bbbp+plogp+qed | C[NH+]1CCCC(C(=O)NCC(c2ccco2)[NH+]2CCCC2)C1 | CC(C)(C)OC(=O)N1CCCC(C(=O)NCC(c2ccco2)[NH+]2CCCC2)C1 | {
"plogp": {
"source": -5.28,
"target": -1.67,
"change": 3.61
},
"qed": {
"source": 0.66,
"target": 0.8,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.25,
"target": 0.55,
"change": 0.3
},
"mutagenicity"... | 1 | train | seen | CC(C)(C)OC(=O)N1CCCC(C(=O)NCC(c2ccco2)[NH+]2CCCC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:9241518510fab0d2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.95, "target": -20.63, "change": 1.32}, "qed": {"source": 0.35, "target": 0.74, "change": 0.39}, "drd2": {"source": 0.02, "target": 0.43, "change": 0.41}, "bbbp": {"source": 0.56, "target": 0.9, "c... | bbbp+plogp+qed | CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.95,
"target": -20.63,
"change": 1.32
},
"qed": {
"source": 0.35,
"target": 0.74,
"change": 0.39
},
"drd2": {
"source": 0.02,
"target": 0.43,
"change": 0.41
},
"bbbp": {
"source": 0.56,
"target": 0.9,
"change": 0.34
},
"mutageni... | 4 | train | seen | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+plogp+qed |
mumoinstruct:train:93a45d7272994c3c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(-n2cnnn2)c(Cl)cc1C(=O)NC1CCC([NH+](C)C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> COc1cc(-n2cnnn2)c(Cl)cc1C(=O)NC1CCCC1 </SMILES> | {"source_smiles": "COc1cc(-n2cnnn2)c(Cl)cc1C(=O)NC1CCC([NH+](C)C)C1", "properties": {"plogp": {"source": -2.65, "target": 0.75, "change": 3.4}, "qed": {"source": 0.79, "target": 0.93, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.29, "target": 0.85, "change": 0.56}, "mu... | bbbp+plogp+qed | COc1cc(-n2cnnn2)c(Cl)cc1C(=O)NC1CCC([NH+](C)C)C1 | COc1cc(-n2cnnn2)c(Cl)cc1C(=O)NC1CCCC1 | {
"plogp": {
"source": -2.65,
"target": 0.75,
"change": 3.4
},
"qed": {
"source": 0.79,
"target": 0.93,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.29,
"target": 0.85,
"change": 0.56
},
"mutagenicity"... | 0 | train | seen | COc1cc(-n2cnnn2)c(Cl)cc1C(=O)NC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:e4f0f99b825589c8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)c1sccc1S(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COC(=O)c1sccc1S(=O)(=O)Nc1ccc(C)cc1 </SMILES> | {"source_smiles": "COC(=O)c1sccc1S(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1", "properties": {"plogp": {"source": 0.24, "target": 1.62, "change": 1.38}, "qed": {"source": 0.75, "target": 0.88, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.75, "change": 0.36}, "mutagenic... | bbbp+plogp+qed | COC(=O)c1sccc1S(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1 | COC(=O)c1sccc1S(=O)(=O)Nc1ccc(C)cc1 | {
"plogp": {
"source": 0.24,
"target": 1.62,
"change": 1.38
},
"qed": {
"source": 0.75,
"target": 0.88,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.75,
"change": 0.36
},
"mutagenicity": {
... | 4 | train | seen | COC(=O)c1sccc1S(=O)(=O)Nc1ccc(C)cc1 | bbbp+plogp+qed |
mumoinstruct:train:008542d8df83cbed | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> OC(CNCCOc1cccc(Cl)c1)COc1ccccc1 </SMILES> | {"source_smiles": "O=C(O)COc1cccc(OCCNCC(O)COc2ccccc2)c1", "properties": {"plogp": {"source": 0.3, "target": 1.3, "change": 1.0}, "qed": {"source": 0.49, "target": 0.7, "change": 0.21}, "drd2": {"source": 0.35, "target": 0.6, "change": 0.25}, "bbbp": {"source": 0.36, "target": 0.62, "change": 0.26}, "mutagenicity": {"s... | bbbp+plogp+qed | O=C(O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 | OC(CNCCOc1cccc(Cl)c1)COc1ccccc1 | {
"plogp": {
"source": 0.3,
"target": 1.3,
"change": 1
},
"qed": {
"source": 0.49,
"target": 0.7,
"change": 0.21
},
"drd2": {
"source": 0.35,
"target": 0.6,
"change": 0.25
},
"bbbp": {
"source": 0.36,
"target": 0.62,
"change": 0.26
},
"mutagenicity": {
... | 4 | train | seen | OC(CNCCOc1cccc(Cl)c1)COc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:96c2de1a804ccafe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1OCCC1C(=O)NCC[NH3+] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain... | <SMILES> CC1OCCC1C(=O)NCCCC(C)(C)C </SMILES> | {"source_smiles": "CC1OCCC1C(=O)NCC[NH3+]", "properties": {"plogp": {"source": -4.01, "target": -0.25, "change": 3.76}, "qed": {"source": 0.56, "target": 0.75, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.99, "change": 0.28}, "mutagenicity": {"source": 0.3... | bbbp+plogp+qed | CC1OCCC1C(=O)NCC[NH3+] | CC1OCCC1C(=O)NCCCC(C)(C)C | {
"plogp": {
"source": -4.01,
"target": -0.25,
"change": 3.76
},
"qed": {
"source": 0.56,
"target": 0.75,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.99,
"change": 0.28
},
"mutagenicity": {
... | 2 | train | seen | CC1OCCC1C(=O)NCCCC(C)(C)C | bbbp+plogp+qed |
mumoinstruct:train:0c67773d3ea7e43a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1OC(=O)N2c3ccc(-c4ccc(C#CCO)nc4)cc3OCC12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CC(=O)NCC1OC(=O)N2c3ccc(-c4ccccc4)cc3OCC12 </SMILES> | {"source_smiles": "CC(=O)NCC1OC(=O)N2c3ccc(-c4ccc(C#CCO)nc4)cc3OCC12", "properties": {"plogp": {"source": -1.4, "target": 0.13, "change": 1.53}, "qed": {"source": 0.76, "target": 0.93, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.91, "change": 0.56}, "muta... | bbbp+plogp+qed | CC(=O)NCC1OC(=O)N2c3ccc(-c4ccc(C#CCO)nc4)cc3OCC12 | CC(=O)NCC1OC(=O)N2c3ccc(-c4ccccc4)cc3OCC12 | {
"plogp": {
"source": -1.4,
"target": 0.13,
"change": 1.53
},
"qed": {
"source": 0.76,
"target": 0.93,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.91,
"change": 0.56
},
"mutagenicity": {
... | 5 | train | seen | CC(=O)NCC1OC(=O)N2c3ccc(-c4ccccc4)cc3OCC12 | bbbp+plogp+qed |
mumoinstruct:train:7319ffc4b286a829 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CC5CCC(C4)O5)n3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC(=O)NC(C)c1ccc(OC2CN(c3nccc(C(F)(F)F)n3)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CC5CCC(C4)O5)n3)C2)cc1", "properties": {"plogp": {"source": -1.36, "target": 0.72, "change": 2.08}, "qed": {"source": 0.74, "target": 0.86, "change": 0.12}, "drd2": {"source": 0.04, "target": 0.0, "change": -0.04}, "bbbp": {"source": 0.58, "target": 0.92, "change": 0.... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CC5CCC(C4)O5)n3)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CN(c3nccc(C(F)(F)F)n3)C2)cc1 | {
"plogp": {
"source": -1.36,
"target": 0.72,
"change": 2.08
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0.04,
"target": 0,
"change": -0.04
},
"bbbp": {
"source": 0.58,
"target": 0.92,
"change": 0.34
},
"mutagenicity... | 5 | train | seen | CC(=O)NC(C)c1ccc(OC2CN(c3nccc(C(F)(F)F)n3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:0b1c955c3795512c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)C[NH+]1CCCC1)c1ccc(NC(=O)C2CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> Cc1ccc(CC(=O)NC(C)c2ccc(NC(=O)C3CC3)cc2)cc1 </SMILES> | {"source_smiles": "CC(NC(=O)C[NH+]1CCCC1)c1ccc(NC(=O)C2CC2)cc1", "properties": {"plogp": {"source": -1.6, "target": 2.14, "change": 3.74}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.9, "change": 0.22}, "mutagenicit... | bbbp+plogp+qed | CC(NC(=O)C[NH+]1CCCC1)c1ccc(NC(=O)C2CC2)cc1 | Cc1ccc(CC(=O)NC(C)c2ccc(NC(=O)C3CC3)cc2)cc1 | {
"plogp": {
"source": -1.6,
"target": 2.14,
"change": 3.74
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.9,
"change": 0.22
},
"mutagenicity": {
... | 2 | train | seen | Cc1ccc(CC(=O)NC(C)c2ccc(NC(=O)C3CC3)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:69d0106f59ecb679 | 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> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(F)cc1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1", "properties": {"plogp": {"source": 0.14, "target": 1.68, "change": 1.54}, "qed": {"source": 0.59, "target": 0.73, "change": 0.14}, "drd2": {"source": 0.3, "target": 1.0, "change": 0.7}, "bbbp": {"source": 0.68, "target": 0.94, "change": 0.... | bbbp+plogp+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(F)cc1 | {
"plogp": {
"source": 0.14,
"target": 1.68,
"change": 1.54
},
"qed": {
"source": 0.59,
"target": 0.73,
"change": 0.14
},
"drd2": {
"source": 0.3,
"target": 1,
"change": 0.7
},
"bbbp": {
"source": 0.68,
"target": 0.94,
"change": 0.26
},
"mutagenicity": {... | 4 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:dbd08efbbe74245a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1Oc2ccc(C)cc2N(CC(=O)NCCC[NH+]2CC(C)CC(C)C2)C1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCC1Oc2ccc(C)cc2N(CC(=O)NC2CC2)C1=O </SMILES> | {"source_smiles": "CCC1Oc2ccc(C)cc2N(CC(=O)NCCC[NH+]2CC(C)CC(C)C2)C1=O", "properties": {"plogp": {"source": -2.05, "target": 0.13, "change": 2.18}, "qed": {"source": 0.68, "target": 0.92, "change": 0.24}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.99, "change": 0.29}, "mu... | bbbp+plogp+qed | CCC1Oc2ccc(C)cc2N(CC(=O)NCCC[NH+]2CC(C)CC(C)C2)C1=O | CCC1Oc2ccc(C)cc2N(CC(=O)NC2CC2)C1=O | {
"plogp": {
"source": -2.05,
"target": 0.13,
"change": 2.18
},
"qed": {
"source": 0.68,
"target": 0.92,
"change": 0.24
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.99,
"change": 0.29
},
"mutagenicity": {
... | 4 | train | seen | CCC1Oc2ccc(C)cc2N(CC(=O)NC2CC2)C1=O | bbbp+plogp+qed |
mumoinstruct:train:feea5d24d75c16d7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)NC(=O)c1cc(C2CN(C(=O)c3n[nH]c4c3CCCC4)CCO2)nc2ccccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> CC(C)NC(=O)c1cc(C2CN(C(=O)CCC3CCCC3)CCO2)nc2ccccc12 </SMILES> | {"source_smiles": "CC(C)NC(=O)c1cc(C2CN(C(=O)c3n[nH]c4c3CCCC4)CCO2)nc2ccccc12", "properties": {"plogp": {"source": 0.52, "target": 1.56, "change": 1.04}, "qed": {"source": 0.64, "target": 0.75, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.71, "target": 0.92, "change": 0... | bbbp+plogp+qed | CC(C)NC(=O)c1cc(C2CN(C(=O)c3n[nH]c4c3CCCC4)CCO2)nc2ccccc12 | CC(C)NC(=O)c1cc(C2CN(C(=O)CCC3CCCC3)CCO2)nc2ccccc12 | {
"plogp": {
"source": 0.52,
"target": 1.56,
"change": 1.04
},
"qed": {
"source": 0.64,
"target": 0.75,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.71,
"target": 0.92,
"change": 0.21
},
"mutagenicity":... | 0 | train | seen | CC(C)NC(=O)c1cc(C2CN(C(=O)CCC3CCCC3)CCO2)nc2ccccc12 | bbbp+plogp+qed |
mumoinstruct:train:098b16212eda4b14 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1[nH]ncc1CCCNC(=O)N1CCC([NH+]2CCCC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> Cc1[nH]ncc1CCCNC(=O)N1CCC(C(C)C)CC1 </SMILES> | {"source_smiles": "Cc1[nH]ncc1CCCNC(=O)N1CCC([NH+]2CCCC2)CC1", "properties": {"plogp": {"source": -2.04, "target": 1.1, "change": 3.14}, "qed": {"source": 0.69, "target": 0.82, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.32, "target": 0.98, "change": 0.66}, "mutageni... | bbbp+plogp+qed | Cc1[nH]ncc1CCCNC(=O)N1CCC([NH+]2CCCC2)CC1 | Cc1[nH]ncc1CCCNC(=O)N1CCC(C(C)C)CC1 | {
"plogp": {
"source": -2.04,
"target": 1.1,
"change": 3.14
},
"qed": {
"source": 0.69,
"target": 0.82,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.32,
"target": 0.98,
"change": 0.66
},
"mutagenici... | 1 | train | seen | Cc1[nH]ncc1CCCNC(=O)N1CCC(C(C)C)CC1 | bbbp+plogp+qed |
mumoinstruct:train:324f547a9e6847ac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nc(N5CCOCC5)nc(N5CCOCC5)n4)CC3)c(F)c21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)c(F)c21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nc(N5CCOCC5)nc(N5CCOCC5)n4)CC3)c(F)c21", "properties": {"plogp": {"source": -0.68, "target": 1.58, "change": 2.26}, "qed": {"source": 0.45, "target": 0.68, "change": 0.23}, "drd2": {"source": 0.03, "target": 0.74, "change": 0.71}, "bbbp": {"source": 0.13, "target":... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nc(N5CCOCC5)nc(N5CCOCC5)n4)CC3)c(F)c21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)c(F)c21 | {
"plogp": {
"source": -0.68,
"target": 1.58,
"change": 2.26
},
"qed": {
"source": 0.45,
"target": 0.68,
"change": 0.23
},
"drd2": {
"source": 0.03,
"target": 0.74,
"change": 0.71
},
"bbbp": {
"source": 0.13,
"target": 0.52,
"change": 0.39
},
"mutagenici... | 5 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)c(F)c21 | bbbp+plogp+qed |
mumoinstruct:train:2923f601a40fc9c2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)Oc1ccc(N2CCN(Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)cc1NC(=O)c1cnccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CC(C)Oc1ccc(N2CCN(Cc3ccc(Br)cc3)CC2)cc1NC(=O)c1cnccn1 </SMILES> | {"source_smiles": "CC(C)Oc1ccc(N2CCN(Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)cc1NC(=O)c1cnccn1", "properties": {"plogp": {"source": 1.49, "target": 2.57, "change": 1.08}, "qed": {"source": 0.33, "target": 0.5, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.41, "change": 0.4}, "bbbp": {"source": 0.35, "target":... | bbbp+plogp+qed | CC(C)Oc1ccc(N2CCN(Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)cc1NC(=O)c1cnccn1 | CC(C)Oc1ccc(N2CCN(Cc3ccc(Br)cc3)CC2)cc1NC(=O)c1cnccn1 | {
"plogp": {
"source": 1.49,
"target": 2.57,
"change": 1.08
},
"qed": {
"source": 0.33,
"target": 0.5,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.41,
"change": 0.4
},
"bbbp": {
"source": 0.35,
"target": 0.75,
"change": 0.4
},
"mutagenicity":... | 1 | train | seen | CC(C)Oc1ccc(N2CCN(Cc3ccc(Br)cc3)CC2)cc1NC(=O)c1cnccn1 | bbbp+plogp+qed |
mumoinstruct:train:f71c4a835a3b969f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CC(O)CN1CCOCC1)C(=O)NC1CCCC([NH+](C)C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CN(CC(O)CN1CCOCC1)C(=O)NC1CCCCC1 </SMILES> | {"source_smiles": "CN(CC(O)CN1CCOCC1)C(=O)NC1CCCC([NH+](C)C)C1", "properties": {"plogp": {"source": -3.89, "target": -0.72, "change": 3.17}, "qed": {"source": 0.57, "target": 0.78, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.32, "target": 0.93, "change": 0.61}, "mutageni... | bbbp+plogp+qed | CN(CC(O)CN1CCOCC1)C(=O)NC1CCCC([NH+](C)C)C1 | CN(CC(O)CN1CCOCC1)C(=O)NC1CCCCC1 | {
"plogp": {
"source": -3.89,
"target": -0.72,
"change": 3.17
},
"qed": {
"source": 0.57,
"target": 0.78,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.32,
"target": 0.93,
"change": 0.61
},
"mutagenicity": {
... | 0 | train | seen | CN(CC(O)CN1CCOCC1)C(=O)NC1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:97f2fbc6a9461c16 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1cncc(OCC2=NCCN2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a... | <SMILES> c1cncc(-c2ccccc2OCC2=NCCN2)c1 </SMILES> | {"source_smiles": "c1cncc(OCC2=NCCN2)c1", "properties": {"plogp": {"source": -0.67, "target": 0.81, "change": 1.48}, "qed": {"source": 0.73, "target": 0.91, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.86, "change": 0.3}, "mutagenicity": {"source": 0.08, "... | bbbp+plogp+qed | c1cncc(OCC2=NCCN2)c1 | c1cncc(-c2ccccc2OCC2=NCCN2)c1 | {
"plogp": {
"source": -0.67,
"target": 0.81,
"change": 1.48
},
"qed": {
"source": 0.73,
"target": 0.91,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.86,
"change": 0.3
},
"mutagenicity": {
... | 1 | train | seen | c1cncc(-c2ccccc2OCC2=NCCN2)c1 | bbbp+plogp+qed |
mumoinstruct:train:3f69b7fa3c6c4e71 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)c1ocnc1C[NH+]1CCCC(O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> CC(C)c1ocnc1C[NH+]1CC2CCCCC2C1 </SMILES> | {"source_smiles": "CC(C)c1ocnc1C[NH+]1CCCC(O)C1", "properties": {"plogp": {"source": -3.92, "target": -2.35, "change": 1.57}, "qed": {"source": 0.78, "target": 0.89, "change": 0.11}, "drd2": {"source": 0.08, "target": 0.04, "change": -0.04}, "bbbp": {"source": 0.39, "target": 0.85, "change": 0.46}, "mutagenicity": {"so... | bbbp+plogp+qed | CC(C)c1ocnc1C[NH+]1CCCC(O)C1 | CC(C)c1ocnc1C[NH+]1CC2CCCCC2C1 | {
"plogp": {
"source": -3.92,
"target": -2.35,
"change": 1.57
},
"qed": {
"source": 0.78,
"target": 0.89,
"change": 0.11
},
"drd2": {
"source": 0.08,
"target": 0.04,
"change": -0.04
},
"bbbp": {
"source": 0.39,
"target": 0.85,
"change": 0.46
},
"mutageni... | 5 | train | seen | CC(C)c1ocnc1C[NH+]1CC2CCCCC2C1 | bbbp+plogp+qed |
mumoinstruct:train:9b5cb143f7e72e5a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(CC1CCC[NH+]1Cc1cc[nH]n1)c1cccs1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> OC(CC1CCC[NH+]1Cc1ccco1)c1cccs1 </SMILES> | {"source_smiles": "OC(CC1CCC[NH+]1Cc1cc[nH]n1)c1cccs1", "properties": {"plogp": {"source": -3.45, "target": -2.22, "change": 1.23}, "qed": {"source": 0.77, "target": 0.88, "change": 0.11}, "drd2": {"source": 0.05, "target": 0.03, "change": -0.02}, "bbbp": {"source": 0.14, "target": 0.37, "change": 0.23}, "mutagenicity"... | bbbp+plogp+qed | OC(CC1CCC[NH+]1Cc1cc[nH]n1)c1cccs1 | OC(CC1CCC[NH+]1Cc1ccco1)c1cccs1 | {
"plogp": {
"source": -3.45,
"target": -2.22,
"change": 1.23
},
"qed": {
"source": 0.77,
"target": 0.88,
"change": 0.11
},
"drd2": {
"source": 0.05,
"target": 0.03,
"change": -0.02
},
"bbbp": {
"source": 0.14,
"target": 0.37,
"change": 0.23
},
"mutageni... | 4 | train | seen | OC(CC1CCC[NH+]1Cc1ccco1)c1cccs1 | bbbp+plogp+qed |
mumoinstruct:train:c283d7e0a80313cb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=[N+]([O-])c1ccc[nH+]c1N1CC[NH+](CCO)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> O=[N+]([O-])c1ccc[nH+]c1N1CC[NH+](Oc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=[N+]([O-])c1ccc[nH+]c1N1CC[NH+](CCO)CC1", "properties": {"plogp": {"source": -5.37, "target": -3.05, "change": 2.32}, "qed": {"source": 0.49, "target": 0.64, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.12, "target": 0.7, "change": 0.58}, "mutagenicit... | bbbp+plogp+qed | O=[N+]([O-])c1ccc[nH+]c1N1CC[NH+](CCO)CC1 | O=[N+]([O-])c1ccc[nH+]c1N1CC[NH+](Oc2ccccc2)CC1 | {
"plogp": {
"source": -5.37,
"target": -3.05,
"change": 2.32
},
"qed": {
"source": 0.49,
"target": 0.64,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.12,
"target": 0.7,
"change": 0.58
},
"mutagenicity": {
... | 5 | train | seen | O=[N+]([O-])c1ccc[nH+]c1N1CC[NH+](Oc2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:9291faf503218915 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(=O)Nc2ccc(NC(=O)CO)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> COc1ccc(C(=O)Nc2ccc(C)cc2)cc1 </SMILES> | {"source_smiles": "COc1ccc(C(=O)Nc2ccc(NC(=O)CO)cc2)cc1", "properties": {"plogp": {"source": 1.54, "target": 2.9, "change": 1.36}, "qed": {"source": 0.79, "target": 0.9, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.44, "target": 0.78, "change": 0.34}, "mutagenicity": {"so... | bbbp+plogp+qed | COc1ccc(C(=O)Nc2ccc(NC(=O)CO)cc2)cc1 | COc1ccc(C(=O)Nc2ccc(C)cc2)cc1 | {
"plogp": {
"source": 1.54,
"target": 2.9,
"change": 1.36
},
"qed": {
"source": 0.79,
"target": 0.9,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.44,
"target": 0.78,
"change": 0.34
},
"mutagenicity": {
"... | 4 | train | seen | COc1ccc(C(=O)Nc2ccc(C)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:b8d32963004ce052 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]CC1CCCC1[NH+]1CCC(O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> [NH3+]CC1CCCCC1[NH+]1CCCCC1 </SMILES> | {"source_smiles": "[NH3+]CC1CCCC1[NH+]1CCC(O)CC1", "properties": {"plogp": {"source": -5.92, "target": -4.65, "change": 1.27}, "qed": {"source": 0.5, "target": 0.62, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.14, "target": 0.46, "change": 0.32}, "mutagenicity": {"sour... | bbbp+plogp+qed | [NH3+]CC1CCCC1[NH+]1CCC(O)CC1 | [NH3+]CC1CCCCC1[NH+]1CCCCC1 | {
"plogp": {
"source": -5.92,
"target": -4.65,
"change": 1.27
},
"qed": {
"source": 0.5,
"target": 0.62,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.14,
"target": 0.46,
"change": 0.32
},
"mutagenicity"... | 1 | train | seen | [NH3+]CC1CCCCC1[NH+]1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:85a050020385abfb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)NCC(O)c1ccc(O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> CC(C)(C)NCC(O)c1ccc(Cl)c(Cl)c1 </SMILES> | {"source_smiles": "CC(C)(C)NCC(O)c1ccc(O)cc1", "properties": {"plogp": {"source": 0.44, "target": 1.51, "change": 1.07}, "qed": {"source": 0.71, "target": 0.87, "change": 0.16}, "drd2": {"source": 0.05, "target": 0.0, "change": -0.05}, "bbbp": {"source": 0.27, "target": 0.81, "change": 0.54}, "mutagenicity": {"source":... | bbbp+plogp+qed | CC(C)(C)NCC(O)c1ccc(O)cc1 | CC(C)(C)NCC(O)c1ccc(Cl)c(Cl)c1 | {
"plogp": {
"source": 0.44,
"target": 1.51,
"change": 1.07
},
"qed": {
"source": 0.71,
"target": 0.87,
"change": 0.16
},
"drd2": {
"source": 0.05,
"target": 0,
"change": -0.05
},
"bbbp": {
"source": 0.27,
"target": 0.81,
"change": 0.54
},
"mutagenicity"... | 4 | train | seen | CC(C)(C)NCC(O)c1ccc(Cl)c(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:5cc6bef563ed5acf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -0.22, "target": 0.9, "change": 1.12}, "qed": {"source": 0.48, "target": 0.89, "change": 0.41}, "drd2": {"source": 0.14, "target": 0.47, "change": 0.33}, "bbbp": {"source": 0.19, "target": 0.55, "chang... | bbbp+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -0.22,
"target": 0.9,
"change": 1.12
},
"qed": {
"source": 0.48,
"target": 0.89,
"change": 0.41
},
"drd2": {
"source": 0.14,
"target": 0.47,
"change": 0.33
},
"bbbp": {
"source": 0.19,
"target": 0.55,
"change": 0.36
},
"mutagenicit... | 0 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | bbbp+plogp+qed |
mumoinstruct:train:ef5032a546cc1e8d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1", "properties": {"plogp": {"source": 0.68, "target": 2.33, "change": 1.65}, "qed": {"source": 0.74, "target": 0.88, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.78, "change": 0.39}, "mutage... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1 | {
"plogp": {
"source": 0.68,
"target": 2.33,
"change": 1.65
},
"qed": {
"source": 0.74,
"target": 0.88,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.78,
"change": 0.39
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1 | bbbp+plogp+qed |
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