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:a8c9f4a8f7616e3d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)N2CCC([N+]3=CCCC3)C2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCC1CCC(NC(=O)N2CCC([N+]3=CCCC3)C2)CC1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)N2CCC([N+]3=CCCC3)C2)C1", "properties": {"plogp": {"source": -4.41, "target": -0.53, "change": 3.88}, "qed": {"source": 0.69, "target": 0.8, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.94, "change": 0.55}, "mutageni... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)N2CCC([N+]3=CCCC3)C2)C1 | CCC1CCC(NC(=O)N2CCC([N+]3=CCCC3)C2)CC1 | {
"plogp": {
"source": -4.41,
"target": -0.53,
"change": 3.88
},
"qed": {
"source": 0.69,
"target": 0.8,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.94,
"change": 0.55
},
"mutagenicity": {
... | 1 | train | seen | CCC1CCC(NC(=O)N2CCC([N+]3=CCCC3)C2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:24cba95d6800f42b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCCN(C(=O)OC(C)(C)C)CC4)cc3OC)ncc2Cl)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3C(F)(F)F)ncc2Cl)c1 </SMILES> | {"source_smiles": "C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCCN(C(=O)OC(C)(C)C)CC4)cc3OC)ncc2Cl)c1", "properties": {"plogp": {"source": -0.4, "target": 2.69, "change": 3.09}, "qed": {"source": 0.29, "target": 0.39, "change": 0.1}, "drd2": {"source": 0.02, "target": 0.37, "change": 0.35}, "bbbp": {"source": 0.29, "target": 0.6, ... | bbbp+plogp+qed | C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCCN(C(=O)OC(C)(C)C)CC4)cc3OC)ncc2Cl)c1 | C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3C(F)(F)F)ncc2Cl)c1 | {
"plogp": {
"source": -0.4,
"target": 2.69,
"change": 3.09
},
"qed": {
"source": 0.29,
"target": 0.39,
"change": 0.1
},
"drd2": {
"source": 0.02,
"target": 0.37,
"change": 0.35
},
"bbbp": {
"source": 0.29,
"target": 0.6,
"change": 0.31
},
"mutagenicity"... | 0 | train | seen | C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3C(F)(F)F)ncc2Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:87b7052868905ba0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)Nc1ccc(C(=O)O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contai... | <SMILES> CC(=O)Nc1ccc(C(=O)c2ccccc2)cc1 </SMILES> | {"source_smiles": "CC(=O)Nc1ccc(C(=O)O)cc1", "properties": {"plogp": {"source": 1.45, "target": 2.46, "change": 1.01}, "qed": {"source": 0.72, "target": 0.84, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.95, "change": 0.34}, "mutagenicity": {"source": 0.23... | bbbp+plogp+qed | CC(=O)Nc1ccc(C(=O)O)cc1 | CC(=O)Nc1ccc(C(=O)c2ccccc2)cc1 | {
"plogp": {
"source": 1.45,
"target": 2.46,
"change": 1.01
},
"qed": {
"source": 0.72,
"target": 0.84,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.95,
"change": 0.34
},
"mutagenicity": {
... | 2 | train | seen | CC(=O)Nc1ccc(C(=O)c2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:d821eccab6f4593e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) a... | <SMILES> CN(C)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5", "properties": {"plogp": {"source": -20.49, "target": -19.11, "change": 1.38}, "qed": {"source": 0.21, "target": 0.54, "change": 0.33}, "drd2": {"source": 0.49, "target": 0.83, "change": 0.34}, "bbbp": {"source": 0.74, "target":... | bbbp+plogp+qed | N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | CN(C)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -20.49,
"target": -19.11,
"change": 1.38
},
"qed": {
"source": 0.21,
"target": 0.54,
"change": 0.33
},
"drd2": {
"source": 0.49,
"target": 0.83,
"change": 0.34
},
"bbbp": {
"source": 0.74,
"target": 0.95,
"change": 0.21
},
"mutagen... | 4 | train | seen | CN(C)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+plogp+qed |
mumoinstruct:train:4abfabefc600cac7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)C(NC(=NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(C)C)C(N)=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penal... | <SMILES> CN1CCC(NC(=NS(=O)(=O)c2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1 </SMILES> | {"source_smiles": "CC(NC(=O)C(NC(=NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(C)C)C(N)=O", "properties": {"plogp": {"source": 0.42, "target": 1.88, "change": 1.46}, "qed": {"source": 0.24, "target": 0.34, "change": 0.1}, "drd2": {"source": 0.02, "target": 0.31, "change": 0.29}, "bbbp": {"source": 0.08, "t... | bbbp+plogp+qed | CC(NC(=O)C(NC(=NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(C)C)C(N)=O | CN1CCC(NC(=NS(=O)(=O)c2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1 | {
"plogp": {
"source": 0.42,
"target": 1.88,
"change": 1.46
},
"qed": {
"source": 0.24,
"target": 0.34,
"change": 0.1
},
"drd2": {
"source": 0.02,
"target": 0.31,
"change": 0.29
},
"bbbp": {
"source": 0.08,
"target": 0.28,
"change": 0.2
},
"mutagenicity"... | 0 | train | seen | CN1CCC(NC(=NS(=O)(=O)c2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:9a4fa98c9e7b813c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCOc1ncccc1Cl)c1c(O)cccc1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> O=C(NCCOc1ncccc1Cl)c1ccccc1C(F)(F)F </SMILES> | {"source_smiles": "O=C(NCCOc1ncccc1Cl)c1c(O)cccc1O", "properties": {"plogp": {"source": 0.78, "target": 2.07, "change": 1.29}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.42, "target": 0.96, "change": 0.54}, "mutagenicity": {"so... | bbbp+plogp+qed | O=C(NCCOc1ncccc1Cl)c1c(O)cccc1O | O=C(NCCOc1ncccc1Cl)c1ccccc1C(F)(F)F | {
"plogp": {
"source": 0.78,
"target": 2.07,
"change": 1.29
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.42,
"target": 0.96,
"change": 0.54
},
"mutagenicity"... | 4 | train | seen | O=C(NCCOc1ncccc1Cl)c1ccccc1C(F)(F)F | bbbp+plogp+qed |
mumoinstruct:train:f386c37a23c3eac8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCNc1nc(C2CC[NH+](C)CC2)[nH+]c2c1CN(C(C)=O)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CCC(C)c1nc(NCCOC)c2c([nH+]1)CCN(C(C)=O)C2 </SMILES> | {"source_smiles": "COCCNc1nc(C2CC[NH+](C)CC2)[nH+]c2c1CN(C(C)=O)CC2", "properties": {"plogp": {"source": -3.82, "target": -1.74, "change": 2.08}, "qed": {"source": 0.69, "target": 0.81, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.56, "target": 0.96, "change": 0.4}, "... | bbbp+plogp+qed | COCCNc1nc(C2CC[NH+](C)CC2)[nH+]c2c1CN(C(C)=O)CC2 | CCC(C)c1nc(NCCOC)c2c([nH+]1)CCN(C(C)=O)C2 | {
"plogp": {
"source": -3.82,
"target": -1.74,
"change": 2.08
},
"qed": {
"source": 0.69,
"target": 0.81,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.56,
"target": 0.96,
"change": 0.4
},
"mutagenic... | 2 | train | seen | CCC(C)c1nc(NCCOC)c2c([nH+]1)CCN(C(C)=O)C2 | bbbp+plogp+qed |
mumoinstruct:train:055ee3ebfd02bd44 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ccc(N2CC(C(=O)NCCC[NH+](C)C)CC2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCc1ccc(N2CC(C(=O)NCCc3ccc(F)cc3)CC2=O)cc1 </SMILES> | {"source_smiles": "CCc1ccc(N2CC(C(=O)NCCC[NH+](C)C)CC2=O)cc1", "properties": {"plogp": {"source": -1.69, "target": 1.48, "change": 3.17}, "qed": {"source": 0.71, "target": 0.87, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.96, "change": 0.41}, "mutagenicit... | bbbp+plogp+qed | CCc1ccc(N2CC(C(=O)NCCC[NH+](C)C)CC2=O)cc1 | CCc1ccc(N2CC(C(=O)NCCc3ccc(F)cc3)CC2=O)cc1 | {
"plogp": {
"source": -1.69,
"target": 1.48,
"change": 3.17
},
"qed": {
"source": 0.71,
"target": 0.87,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.96,
"change": 0.41
},
"mutagenicity": {
... | 4 | train | seen | CCc1ccc(N2CC(C(=O)NCCc3ccc(F)cc3)CC2=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:777067dc93ecd801 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)CC[NH+]1CCC(NC(=O)NCC2CN3CCCCC3CO2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> O=C(NCC1CN2CCCCC2CO1)NC1CCCC1 </SMILES> | {"source_smiles": "CN(C)CC[NH+]1CCC(NC(=O)NCC2CN3CCCCC3CO2)CC1", "properties": {"plogp": {"source": -3.76, "target": -0.56, "change": 3.2}, "qed": {"source": 0.57, "target": 0.82, "change": 0.25}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.59, "target": 0.98, "change": 0.39}, "mutag... | bbbp+plogp+qed | CN(C)CC[NH+]1CCC(NC(=O)NCC2CN3CCCCC3CO2)CC1 | O=C(NCC1CN2CCCCC2CO1)NC1CCCC1 | {
"plogp": {
"source": -3.76,
"target": -0.56,
"change": 3.2
},
"qed": {
"source": 0.57,
"target": 0.82,
"change": 0.25
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.59,
"target": 0.98,
"change": 0.39
},
"mutagenic... | 4 | train | seen | O=C(NCC1CN2CCCCC2CO1)NC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:ec67b123c10cde74 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (pena... | <SMILES> C=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.89, "change": 8.92}, "qed": {"source": 0.26, "target": 0.81, "change": 0.55}, "drd2": {"source": 0.04, "target": 0.85, "change": 0.81}, "bbbp": {"source": 0.... | bbbp+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | C=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -28.81,
"target": -19.89,
"change": 8.92
},
"qed": {
"source": 0.26,
"target": 0.81,
"change": 0.55
},
"drd2": {
"source": 0.04,
"target": 0.85,
"change": 0.81
},
"bbbp": {
"source": 0.57,
"target": 0.98,
"change": 0.41
},
"mutagen... | 0 | train | seen | C=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+plogp+qed |
mumoinstruct:train:59caa9bc3328ca27 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 </SMILES> | {"source_smiles": "Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2", "properties": {"plogp": {"source": -0.85, "target": 0.31, "change": 1.16}, "qed": {"source": 0.37, "target": 0.55, "change": 0.18}, "drd2": {"source": 0.02, "target": 0.32, "change": 0.3}, "bbbp": {"source": 0.41, "tar... | bbbp+plogp+qed | Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2 | CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 | {
"plogp": {
"source": -0.85,
"target": 0.31,
"change": 1.16
},
"qed": {
"source": 0.37,
"target": 0.55,
"change": 0.18
},
"drd2": {
"source": 0.02,
"target": 0.32,
"change": 0.3
},
"bbbp": {
"source": 0.41,
"target": 0.87,
"change": 0.46
},
"mutagenicit... | 5 | train | seen | CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:76146ee9f8a82056 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C(Cc1ccccc1)NC(=O)C(C)c1ccc(CC(C)C)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC(C)Cc1ccc(C(C)C(=O)Nc2ccccc2)cc1 </SMILES> | {"source_smiles": "COC(=O)C(Cc1ccccc1)NC(=O)C(C)c1ccc(CC(C)C)cc1", "properties": {"plogp": {"source": 1.65, "target": 2.81, "change": 1.16}, "qed": {"source": 0.72, "target": 0.85, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.95, "change": 0.47}, "mutageni... | bbbp+plogp+qed | COC(=O)C(Cc1ccccc1)NC(=O)C(C)c1ccc(CC(C)C)cc1 | CC(C)Cc1ccc(C(C)C(=O)Nc2ccccc2)cc1 | {
"plogp": {
"source": 1.65,
"target": 2.81,
"change": 1.16
},
"qed": {
"source": 0.72,
"target": 0.85,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.95,
"change": 0.47
},
"mutagenicity": {
... | 2 | train | seen | CC(C)Cc1ccc(C(C)C(=O)Nc2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:95726002e64eedd4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNCC(O)c1ccc(O)c(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain ... | <SMILES> CNCC(O)c1ccc(Cl)c(Cl)c1 </SMILES> | {"source_smiles": "CNCC(O)c1ccc(O)c(O)c1", "properties": {"plogp": {"source": -0.82, "target": 0.76, "change": 1.58}, "qed": {"source": 0.51, "target": 0.82, "change": 0.31}, "drd2": {"source": 0.34, "target": 0.0, "change": -0.34}, "bbbp": {"source": 0.08, "target": 0.74, "change": 0.66}, "mutagenicity": {"source": 0.... | bbbp+plogp+qed | CNCC(O)c1ccc(O)c(O)c1 | CNCC(O)c1ccc(Cl)c(Cl)c1 | {
"plogp": {
"source": -0.82,
"target": 0.76,
"change": 1.58
},
"qed": {
"source": 0.51,
"target": 0.82,
"change": 0.31
},
"drd2": {
"source": 0.34,
"target": 0,
"change": -0.34
},
"bbbp": {
"source": 0.08,
"target": 0.74,
"change": 0.66
},
"mutagenicity... | 2 | train | seen | CNCC(O)c1ccc(Cl)c(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:974fcce8b96b4f20 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(c2ccc(NC(=O)CNc3c(C)cccc3C)c(C)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> Cc1cc(N2CCCC2)ccc1NC(=O)CNc1c(C)cccc1C </SMILES> | {"source_smiles": "CC[NH+]1CCN(c2ccc(NC(=O)CNc3c(C)cccc3C)c(C)c2)CC1", "properties": {"plogp": {"source": 0.05, "target": 2.73, "change": 2.68}, "qed": {"source": 0.72, "target": 0.86, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.43, "target": 0.93, "change": 0.5}, "mut... | bbbp+plogp+qed | CC[NH+]1CCN(c2ccc(NC(=O)CNc3c(C)cccc3C)c(C)c2)CC1 | Cc1cc(N2CCCC2)ccc1NC(=O)CNc1c(C)cccc1C | {
"plogp": {
"source": 0.05,
"target": 2.73,
"change": 2.68
},
"qed": {
"source": 0.72,
"target": 0.86,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.43,
"target": 0.93,
"change": 0.5
},
"mutagenicity": ... | 0 | train | seen | Cc1cc(N2CCCC2)ccc1NC(=O)CNc1c(C)cccc1C | bbbp+plogp+qed |
mumoinstruct:train:b975a9df9b1cd15b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(CCCNC(=O)c2cc(Br)ccc2Cl)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> O=C(NCCN1CCOCC1)c1cc(Br)ccc1Cl </SMILES> | {"source_smiles": "CC[NH+]1CCN(CCCNC(=O)c2cc(Br)ccc2Cl)CC1", "properties": {"plogp": {"source": -0.77, "target": 1.36, "change": 2.13}, "qed": {"source": 0.72, "target": 0.91, "change": 0.19}, "drd2": {"source": 0.11, "target": 0.0, "change": -0.11}, "bbbp": {"source": 0.71, "target": 0.98, "change": 0.27}, "mutagenici... | bbbp+plogp+qed | CC[NH+]1CCN(CCCNC(=O)c2cc(Br)ccc2Cl)CC1 | O=C(NCCN1CCOCC1)c1cc(Br)ccc1Cl | {
"plogp": {
"source": -0.77,
"target": 1.36,
"change": 2.13
},
"qed": {
"source": 0.72,
"target": 0.91,
"change": 0.19
},
"drd2": {
"source": 0.11,
"target": 0,
"change": -0.11
},
"bbbp": {
"source": 0.71,
"target": 0.98,
"change": 0.27
},
"mutagenicity... | 2 | train | seen | O=C(NCCN1CCOCC1)c1cc(Br)ccc1Cl | bbbp+plogp+qed |
mumoinstruct:train:b6604e86166eb87b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> Cc1cccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c1 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc21", "properties": {"plogp": {"source": 0.25, "target": 1.57, "change": 1.32}, "qed": {"source": 0.8, "target": 0.94, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.96, "change": 0.29}, "mut... | bbbp+plogp+qed | CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc21 | Cc1cccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c1 | {
"plogp": {
"source": 0.25,
"target": 1.57,
"change": 1.32
},
"qed": {
"source": 0.8,
"target": 0.94,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.96,
"change": 0.29
},
"mutagenicity": {
... | 4 | train | seen | Cc1cccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c1 | bbbp+plogp+qed |
mumoinstruct:train:b1b3ff83c2279bf3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(=O)c1ccc(N2CC(CNC(C)=O)OC2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CCc1ccc(N2CC(CNC(C)=O)OC2=O)cc1 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)c1ccc(N2CC(CNC(C)=O)OC2=O)cc1", "properties": {"plogp": {"source": -0.82, "target": 0.34, "change": 1.16}, "qed": {"source": 0.74, "target": 0.9, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.96, "change": 0.31}, "mutagenicit... | bbbp+plogp+qed | CC(=O)NCC(=O)c1ccc(N2CC(CNC(C)=O)OC2=O)cc1 | CCc1ccc(N2CC(CNC(C)=O)OC2=O)cc1 | {
"plogp": {
"source": -0.82,
"target": 0.34,
"change": 1.16
},
"qed": {
"source": 0.74,
"target": 0.9,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.96,
"change": 0.31
},
"mutagenicity": {
... | 4 | train | seen | CCc1ccc(N2CC(CNC(C)=O)OC2=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:23d1f2d4f28e1cc5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=C(NC1CC1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1 </SMILES> | {"source_smiles": "CN1CCN(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)CC1", "properties": {"plogp": {"source": -0.53, "target": 0.58, "change": 1.11}, "qed": {"source": 0.72, "target": 0.84, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.91, "change": 0.27}, "muta... | bbbp+plogp+qed | CN1CCN(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)CC1 | O=C(NC1CC1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1 | {
"plogp": {
"source": -0.53,
"target": 0.58,
"change": 1.11
},
"qed": {
"source": 0.72,
"target": 0.84,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.91,
"change": 0.27
},
"mutagenicity": {
... | 0 | train | seen | O=C(NC1CC1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:93f0bcc8fa6b272c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNN=C1CCC(C)n2c1ncc(C(=O)O)c2=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CC1CCC(=NN(C)c2ccccc2)c2ncc(C(=O)O)c(=O)n21 </SMILES> | {"source_smiles": "CNN=C1CCC(C)n2c1ncc(C(=O)O)c2=O", "properties": {"plogp": {"source": -1.97, "target": -0.36, "change": 1.61}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.33, "target": 0.69, "change": 0.36}, "mutagenicity": {"sou... | bbbp+plogp+qed | CNN=C1CCC(C)n2c1ncc(C(=O)O)c2=O | CC1CCC(=NN(C)c2ccccc2)c2ncc(C(=O)O)c(=O)n21 | {
"plogp": {
"source": -1.97,
"target": -0.36,
"change": 1.61
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.33,
"target": 0.69,
"change": 0.36
},
"mutagenicity": {
... | 1 | train | seen | CC1CCC(=NN(C)c2ccccc2)c2ncc(C(=O)O)c(=O)n21 | bbbp+plogp+qed |
mumoinstruct:train:c5a1eb740944a1f9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH2+]CC(C)C(=O)N1CCCC1C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> C[NH2+]CC(C)C(=O)N1CCCC(C)C1C </SMILES> | {"source_smiles": "C[NH2+]CC(C)C(=O)N1CCCC1C(=O)[O-]", "properties": {"plogp": {"source": -5.13, "target": -2.85, "change": 2.28}, "qed": {"source": 0.56, "target": 0.73, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.28, "target": 0.9, "change": 0.62}, "mutagenicity": {"so... | bbbp+plogp+qed | C[NH2+]CC(C)C(=O)N1CCCC1C(=O)[O-] | C[NH2+]CC(C)C(=O)N1CCCC(C)C1C | {
"plogp": {
"source": -5.13,
"target": -2.85,
"change": 2.28
},
"qed": {
"source": 0.56,
"target": 0.73,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.28,
"target": 0.9,
"change": 0.62
},
"mutagenicity": {
... | 0 | train | seen | C[NH2+]CC(C)C(=O)N1CCCC(C)C1C | bbbp+plogp+qed |
mumoinstruct:train:6e3a2ee41cf382d6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNC(=O)Cn1cnc(CC[NH3+])c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> CCNC(=O)Cn1cnc(CCNC(=O)c2ccc(F)cc2)c1 </SMILES> | {"source_smiles": "CCNC(=O)Cn1cnc(CC[NH3+])c1", "properties": {"plogp": {"source": -2.74, "target": 0.28, "change": 3.02}, "qed": {"source": 0.62, "target": 0.8, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.26, "target": 0.83, "change": 0.57}, "mutagenicity": {"source": 0... | bbbp+plogp+qed | CCNC(=O)Cn1cnc(CC[NH3+])c1 | CCNC(=O)Cn1cnc(CCNC(=O)c2ccc(F)cc2)c1 | {
"plogp": {
"source": -2.74,
"target": 0.28,
"change": 3.02
},
"qed": {
"source": 0.62,
"target": 0.8,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.26,
"target": 0.83,
"change": 0.57
},
"mutagenicity": {
... | 5 | train | seen | CCNC(=O)Cn1cnc(CCNC(=O)c2ccc(F)cc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:0aee6dfc0016be7d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(c2ccccc2C[NH+](C)CC2CCOC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CC1CN(c2ccccc2C[NH+](C)CC2CCOC2)CC(C)O1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(c2ccccc2C[NH+](C)CC2CCOC2)CC1", "properties": {"plogp": {"source": -4.29, "target": -2.18, "change": 2.11}, "qed": {"source": 0.74, "target": 0.89, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.66, "target": 0.87, "change": 0.21}, "mutagen... | bbbp+plogp+qed | CC[NH+]1CCN(c2ccccc2C[NH+](C)CC2CCOC2)CC1 | CC1CN(c2ccccc2C[NH+](C)CC2CCOC2)CC(C)O1 | {
"plogp": {
"source": -4.29,
"target": -2.18,
"change": 2.11
},
"qed": {
"source": 0.74,
"target": 0.89,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.66,
"target": 0.87,
"change": 0.21
},
"mutagenicit... | 4 | train | seen | CC1CN(c2ccccc2C[NH+](C)CC2CCOC2)CC(C)O1 | bbbp+plogp+qed |
mumoinstruct:train:056d481b6739ffbe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)Nc1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> Clc1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1 </SMILES> | {"source_smiles": "CS(=O)(=O)Nc1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1", "properties": {"plogp": {"source": 1.0, "target": 2.07, "change": 1.07}, "qed": {"source": 0.76, "target": 0.9, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.47, "target": 0.88, "change": 0.41}, "mutagenicity... | bbbp+plogp+qed | CS(=O)(=O)Nc1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1 | Clc1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1 | {
"plogp": {
"source": 1,
"target": 2.07,
"change": 1.07
},
"qed": {
"source": 0.76,
"target": 0.9,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.47,
"target": 0.88,
"change": 0.41
},
"mutagenicity": {
... | 0 | train | seen | Clc1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:6e492e1edab72f12 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)CNC(=O)OCC(F)(F)F)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> O=C(CNC(=O)OCC(F)(F)F)NC1CCCC1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)CNC(=O)OCC(F)(F)F)C1", "properties": {"plogp": {"source": -3.26, "target": 0.45, "change": 3.71}, "qed": {"source": 0.64, "target": 0.81, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.78, "target": 0.99, "change": 0.21}, "mutagenicit... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)CNC(=O)OCC(F)(F)F)C1 | O=C(CNC(=O)OCC(F)(F)F)NC1CCCC1 | {
"plogp": {
"source": -3.26,
"target": 0.45,
"change": 3.71
},
"qed": {
"source": 0.64,
"target": 0.81,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.78,
"target": 0.99,
"change": 0.21
},
"mutagenicity": {
... | 5 | train | seen | O=C(CNC(=O)OCC(F)(F)F)NC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:564e00955751d4c0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=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]c(=O)c2ccc(F)cc12 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1", "properties": {"plogp": {"source": -0.06, "target": 1.01, "change": 1.07}, "qed": {"source": 0.3, "target": 0.45, "change": 0.15}, "drd2": {"source": 0.37, "target": 0.91, "change": 0.54}, "bbbp": {"source": 0.21, "target": 0... | bbbp+plogp+qed | CNS(=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]c(=O)c2ccc(F)cc12 | {
"plogp": {
"source": -0.06,
"target": 1.01,
"change": 1.07
},
"qed": {
"source": 0.3,
"target": 0.45,
"change": 0.15
},
"drd2": {
"source": 0.37,
"target": 0.91,
"change": 0.54
},
"bbbp": {
"source": 0.21,
"target": 0.61,
"change": 0.4
},
"mutagenicity... | 4 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccc(F)cc12 | bbbp+plogp+qed |
mumoinstruct:train:7172bd58678b64d2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC1CCC(C(=O)[O-])O1)C1CCC[NH2+]C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> O=C(NCC1CCC(C(=O)[O-])O1)C1CCOCC1 </SMILES> | {"source_smiles": "O=C(NCC1CCC(C(=O)[O-])O1)C1CCC[NH2+]C1", "properties": {"plogp": {"source": -5.69, "target": -3.03, "change": 2.66}, "qed": {"source": 0.58, "target": 0.68, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.36, "target": 0.85, "change": 0.49}, "mutagenicity":... | bbbp+plogp+qed | O=C(NCC1CCC(C(=O)[O-])O1)C1CCC[NH2+]C1 | O=C(NCC1CCC(C(=O)[O-])O1)C1CCOCC1 | {
"plogp": {
"source": -5.69,
"target": -3.03,
"change": 2.66
},
"qed": {
"source": 0.58,
"target": 0.68,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.36,
"target": 0.85,
"change": 0.49
},
"mutagenicity": {
... | 2 | train | seen | O=C(NCC1CCC(C(=O)[O-])O1)C1CCOCC1 | bbbp+plogp+qed |
mumoinstruct:train:34cdbb7ce67f95a8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CC(O)CNS(C)(=O)=O)cc2ccccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCOCC2)cc2ccccc21 </SMILES> | {"source_smiles": "CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CC(O)CNS(C)(=O)=O)cc2ccccc21", "properties": {"plogp": {"source": -2.29, "target": -0.6, "change": 1.69}, "qed": {"source": 0.51, "target": 0.68, "change": 0.17}, "drd2": {"source": 0.03, "target": 0.37, "change": 0.34}, "bbbp": {"source": 0.56, "target": 0.91, "chan... | bbbp+plogp+qed | CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CC(O)CNS(C)(=O)=O)cc2ccccc21 | CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCOCC2)cc2ccccc21 | {
"plogp": {
"source": -2.29,
"target": -0.6,
"change": 1.69
},
"qed": {
"source": 0.51,
"target": 0.68,
"change": 0.17
},
"drd2": {
"source": 0.03,
"target": 0.37,
"change": 0.34
},
"bbbp": {
"source": 0.56,
"target": 0.91,
"change": 0.35
},
"mutagenici... | 1 | train | seen | CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCOCC2)cc2ccccc21 | bbbp+plogp+qed |
mumoinstruct:train:799ada9e2ccd3fa6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(-n2cnnc2SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> Cc1ccc(-n2cnnc2SCC(=O)Nc2ncc(Cl)c(C)c2Cl)cc1Cl </SMILES> | {"source_smiles": "Cc1ccc(-n2cnnc2SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1Cl", "properties": {"plogp": {"source": 1.37, "target": 2.53, "change": 1.16}, "qed": {"source": 0.43, "target": 0.56, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.45, "target": 0.85, "change": 0.4}, "mu... | bbbp+plogp+qed | Cc1ccc(-n2cnnc2SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1Cl | Cc1ccc(-n2cnnc2SCC(=O)Nc2ncc(Cl)c(C)c2Cl)cc1Cl | {
"plogp": {
"source": 1.37,
"target": 2.53,
"change": 1.16
},
"qed": {
"source": 0.43,
"target": 0.56,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.45,
"target": 0.85,
"change": 0.4
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(-n2cnnc2SCC(=O)Nc2ncc(Cl)c(C)c2Cl)cc1Cl | bbbp+plogp+qed |
mumoinstruct:train:5b53401ba1a39f4a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(NS(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> COc1ccc(NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC </SMILES> | {"source_smiles": "COc1ccc(NS(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1OC", "properties": {"plogp": {"source": 0.69, "target": 1.79, "change": 1.1}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.82, "change": 0.22}, "mutagenicity"... | bbbp+plogp+qed | COc1ccc(NS(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1OC | COc1ccc(NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC | {
"plogp": {
"source": 0.69,
"target": 1.79,
"change": 1.1
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.82,
"change": 0.22
},
"mutagenicity": {
"... | 2 | train | seen | COc1ccc(NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC | bbbp+plogp+qed |
mumoinstruct:train:f3513601dbe3b8bf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccsc1C(=O)OCC(=O)NCc1ccc(S(N)(=O)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> Cc1ccsc1C(=O)OCC(=O)NCc1ccc(Cl)cc1 </SMILES> | {"source_smiles": "Cc1ccsc1C(=O)OCC(=O)NCc1ccc(S(N)(=O)=O)cc1", "properties": {"plogp": {"source": 0.47, "target": 2.08, "change": 1.61}, "qed": {"source": 0.74, "target": 0.86, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.91, "change": 0.22}, "mutagenicit... | bbbp+plogp+qed | Cc1ccsc1C(=O)OCC(=O)NCc1ccc(S(N)(=O)=O)cc1 | Cc1ccsc1C(=O)OCC(=O)NCc1ccc(Cl)cc1 | {
"plogp": {
"source": 0.47,
"target": 2.08,
"change": 1.61
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.91,
"change": 0.22
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccsc1C(=O)OCC(=O)NCc1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:c513c08fd5d3b06c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (p... | <SMILES> Cc1c(CC(C)C)[nH]c2c1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -19.21, "change": 9.82}, "qed": {"source": 0.25, "target": 0.68, "change": 0.43}, "drd2": {"source": 0.03, "target": 0.55, "change": 0.52}, "bbbp": {"source":... | bbbp+plogp+qed | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1c(CC(C)C)[nH]c2c1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -29.03,
"target": -19.21,
"change": 9.82
},
"qed": {
"source": 0.25,
"target": 0.68,
"change": 0.43
},
"drd2": {
"source": 0.03,
"target": 0.55,
"change": 0.52
},
"bbbp": {
"source": 0.62,
"target": 0.97,
"change": 0.35
},
"mutagen... | 2 | train | seen | Cc1c(CC(C)C)[nH]c2c1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+plogp+qed |
mumoinstruct:train:2a78c4929a168885 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)CCCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CCC1(CCCc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)CCCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12", "properties": {"plogp": {"source": -1.9, "target": -0.36, "change": 1.54}, "qed": {"source": 0.76, "target": 0.88, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.53, "target": 0.75, "change": 0.22}, "mutag... | bbbp+plogp+qed | CS(=O)(=O)CCCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12 | CCC1(CCCc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)CC1 | {
"plogp": {
"source": -1.9,
"target": -0.36,
"change": 1.54
},
"qed": {
"source": 0.76,
"target": 0.88,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.53,
"target": 0.75,
"change": 0.22
},
"mutagenicity"... | 0 | train | seen | CCC1(CCCc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)CC1 | bbbp+plogp+qed |
mumoinstruct:train:4a5090be1dd2466b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(CO)NCC(O)COc1ccc2c(c1)CCC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> CC(C)(C)CC(C)(C)NCC(O)COc1ccc2c(c1)CCC2 </SMILES> | {"source_smiles": "CC(C)(CO)NCC(O)COc1ccc2c(c1)CCC2", "properties": {"plogp": {"source": -0.29, "target": 1.35, "change": 1.64}, "qed": {"source": 0.7, "target": 0.8, "change": 0.1}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.61, "target": 0.89, "change": 0.28}, "mutagenicity": {"so... | bbbp+plogp+qed | CC(C)(CO)NCC(O)COc1ccc2c(c1)CCC2 | CC(C)(C)CC(C)(C)NCC(O)COc1ccc2c(c1)CCC2 | {
"plogp": {
"source": -0.29,
"target": 1.35,
"change": 1.64
},
"qed": {
"source": 0.7,
"target": 0.8,
"change": 0.1
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.61,
"target": 0.89,
"change": 0.28
},
"mutagenicity... | 1 | train | seen | CC(C)(C)CC(C)(C)NCC(O)COc1ccc2c(c1)CCC2 | bbbp+plogp+qed |
mumoinstruct:train:abd61af2d57dff76 | 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(N3CCNC(CO)C3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(CO)C3)cc21", "properties": {"plogp": {"source": -1.16, "target": 0.48, "change": 1.64}, "qed": {"source": 0.75, "target": 0.92, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.03, "change": 0.02}, "bbbp": {"source": 0.12, "target": 0.39, "change": 0.27}, "muta... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(CO)C3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 | {
"plogp": {
"source": -1.16,
"target": 0.48,
"change": 1.64
},
"qed": {
"source": 0.75,
"target": 0.92,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.03,
"change": 0.02
},
"bbbp": {
"source": 0.12,
"target": 0.39,
"change": 0.27
},
"mutagenici... | 2 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 | bbbp+plogp+qed |
mumoinstruct:train:24e0aaef4434579d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCNC(=O)C1CCN(C(=O)Nc2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> O=C(NCCc1ccccc1)C1CCN(C(=O)Nc2ccccc2)CC1 </SMILES> | {"source_smiles": "C[NH+](C)CCNC(=O)C1CCN(C(=O)Nc2ccccc2)CC1", "properties": {"plogp": {"source": -0.98, "target": 2.36, "change": 3.34}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.74, "target": 0.99, "change": 0.25}, "mutagenicit... | bbbp+plogp+qed | C[NH+](C)CCNC(=O)C1CCN(C(=O)Nc2ccccc2)CC1 | O=C(NCCc1ccccc1)C1CCN(C(=O)Nc2ccccc2)CC1 | {
"plogp": {
"source": -0.98,
"target": 2.36,
"change": 3.34
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.74,
"target": 0.99,
"change": 0.25
},
"mutagenicity": {
... | 5 | train | seen | O=C(NCCc1ccccc1)C1CCN(C(=O)Nc2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:51325847bcec9fc5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(=O)Nc2ccccc2C(=O)NC(C(=O)[O-])C(C)C)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> COC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1 </SMILES> | {"source_smiles": "COc1ccc(C(=O)Nc2ccccc2C(=O)NC(C(=O)[O-])C(C)C)cc1", "properties": {"plogp": {"source": 0.07, "target": 2.28, "change": 2.21}, "qed": {"source": 0.77, "target": 0.88, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.52, "target": 0.91, "change": 0.39}, "muta... | bbbp+plogp+qed | COc1ccc(C(=O)Nc2ccccc2C(=O)NC(C(=O)[O-])C(C)C)cc1 | COC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1 | {
"plogp": {
"source": 0.07,
"target": 2.28,
"change": 2.21
},
"qed": {
"source": 0.77,
"target": 0.88,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.52,
"target": 0.91,
"change": 0.39
},
"mutagenicity": {
... | 0 | train | seen | COC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1 | bbbp+plogp+qed |
mumoinstruct:train:087082f40e49ade8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)o1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> Cc1cc(C(=O)OCC(=O)Nc2ccccc2)c(C)o1 </SMILES> | {"source_smiles": "Cc1cc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)o1", "properties": {"plogp": {"source": 0.7, "target": 1.87, "change": 1.17}, "qed": {"source": 0.7, "target": 0.87, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.74, "target": 0.98, "change": 0.24}, "mu... | bbbp+plogp+qed | Cc1cc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)o1 | Cc1cc(C(=O)OCC(=O)Nc2ccccc2)c(C)o1 | {
"plogp": {
"source": 0.7,
"target": 1.87,
"change": 1.17
},
"qed": {
"source": 0.7,
"target": 0.87,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.74,
"target": 0.98,
"change": 0.24
},
"mutagenicity": {
"... | 4 | train | seen | Cc1cc(C(=O)OCC(=O)Nc2ccccc2)c(C)o1 | bbbp+plogp+qed |
mumoinstruct:train:d568a3b0485662ac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(S(N)(=O)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(F)cc1 </SMILES> | {"source_smiles": "COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(S(N)(=O)=O)cc1", "properties": {"plogp": {"source": -0.92, "target": 0.28, "change": 1.2}, "qed": {"source": 0.77, "target": 0.93, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.6, "target": 0.96, "change": 0.36}, "mu... | bbbp+plogp+qed | COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(S(N)(=O)=O)cc1 | COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(F)cc1 | {
"plogp": {
"source": -0.92,
"target": 0.28,
"change": 1.2
},
"qed": {
"source": 0.77,
"target": 0.93,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.6,
"target": 0.96,
"change": 0.36
},
"mutagenicity": ... | 2 | train | seen | COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:986e330fde55db78 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC(O)CO)CC3)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(S(C)(=O)=O)CC3)cc12 </SMILES> | {"source_smiles": "COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC(O)CO)CC3)cc12", "properties": {"plogp": {"source": 0.24, "target": 1.24, "change": 1.0}, "qed": {"source": 0.6, "target": 0.73, "change": 0.13}, "drd2": {"source": 0.45, "target": 0.01, "change": -0.44}, "bbbp": {"source": 0.63, "target": 0.84, "change": 0.21}, "m... | bbbp+plogp+qed | COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC(O)CO)CC3)cc12 | COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(S(C)(=O)=O)CC3)cc12 | {
"plogp": {
"source": 0.24,
"target": 1.24,
"change": 1
},
"qed": {
"source": 0.6,
"target": 0.73,
"change": 0.13
},
"drd2": {
"source": 0.45,
"target": 0.01,
"change": -0.44
},
"bbbp": {
"source": 0.63,
"target": 0.84,
"change": 0.21
},
"mutagenicity":... | 4 | train | seen | COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(S(C)(=O)=O)CC3)cc12 | bbbp+plogp+qed |
mumoinstruct:train:814f4c274e7c37b2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=C(Nc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cn1", "properties": {"plogp": {"source": 0.07, "target": 2.54, "change": 2.47}, "qed": {"source": 0.71, "target": 0.89, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.65, "change": 0.27}, "mutag... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cn1 | O=C(Nc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Cl)cc1 | {
"plogp": {
"source": 0.07,
"target": 2.54,
"change": 2.47
},
"qed": {
"source": 0.71,
"target": 0.89,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.65,
"change": 0.27
},
"mutagenicity": {
... | 0 | train | seen | O=C(Nc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:7e2e5159c1b17dd5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)CCNC(=O)C1CSc2nccc(=O)n2C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> O=C(NCc1ccco1)C1CSc2nccc(=O)n2C1 </SMILES> | {"source_smiles": "CC[NH+](CC)CCNC(=O)C1CSc2nccc(=O)n2C1", "properties": {"plogp": {"source": -3.88, "target": -1.16, "change": 2.72}, "qed": {"source": 0.66, "target": 0.85, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.89, "change": 0.36}, "mutagenicity":... | bbbp+plogp+qed | CC[NH+](CC)CCNC(=O)C1CSc2nccc(=O)n2C1 | O=C(NCc1ccco1)C1CSc2nccc(=O)n2C1 | {
"plogp": {
"source": -3.88,
"target": -1.16,
"change": 2.72
},
"qed": {
"source": 0.66,
"target": 0.85,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.89,
"change": 0.36
},
"mutagenicity": {
... | 4 | train | seen | O=C(NCc1ccco1)C1CSc2nccc(=O)n2C1 | bbbp+plogp+qed |
mumoinstruct:train:1f6df87030396759 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)C1CC(O)CN1C(=O)CCc1c[nH]c2ccccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> O=C(O)C1CCCN1C(=O)CCc1c[nH]c2ccccc12 </SMILES> | {"source_smiles": "O=C(O)C1CC(O)CN1C(=O)CCc1c[nH]c2ccccc12", "properties": {"plogp": {"source": -0.57, "target": 0.7, "change": 1.27}, "qed": {"source": 0.79, "target": 0.9, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.83, "change": 0.28}, "mutagenicity"... | bbbp+plogp+qed | O=C(O)C1CC(O)CN1C(=O)CCc1c[nH]c2ccccc12 | O=C(O)C1CCCN1C(=O)CCc1c[nH]c2ccccc12 | {
"plogp": {
"source": -0.57,
"target": 0.7,
"change": 1.27
},
"qed": {
"source": 0.79,
"target": 0.9,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.83,
"change": 0.28
},
"mutagenicity": ... | 4 | train | seen | O=C(O)C1CCCN1C(=O)CCc1c[nH]c2ccccc12 | bbbp+plogp+qed |
mumoinstruct:train:10b98844de48157c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C(C)(C)C(=O)NCC1CC(O)C[NH+]1Cc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(NCC1CC(O)C[NH+]1Cc1ccccc1)C1CC1c1ccccc1 </SMILES> | {"source_smiles": "C[NH+](C)C(C)(C)C(=O)NCC1CC(O)C[NH+]1Cc1ccccc1", "properties": {"plogp": {"source": -5.35, "target": -2.31, "change": 3.04}, "qed": {"source": 0.5, "target": 0.73, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.1, "target": 0.41, "change": 0.31}, "mutagen... | bbbp+plogp+qed | C[NH+](C)C(C)(C)C(=O)NCC1CC(O)C[NH+]1Cc1ccccc1 | O=C(NCC1CC(O)C[NH+]1Cc1ccccc1)C1CC1c1ccccc1 | {
"plogp": {
"source": -5.35,
"target": -2.31,
"change": 3.04
},
"qed": {
"source": 0.5,
"target": 0.73,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.1,
"target": 0.41,
"change": 0.31
},
"mutagenicity": {
... | 1 | train | seen | O=C(NCC1CC(O)C[NH+]1Cc1ccccc1)C1CC1c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:f5af9611dd98e82c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN(CC)S(=O)(=O)c1cccc(C(=O)NC(C(=O)O)C(C)C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2)c1 </SMILES> | {"source_smiles": "CCN(CC)S(=O)(=O)c1cccc(C(=O)NC(C(=O)O)C(C)C)c1", "properties": {"plogp": {"source": 0.28, "target": 2.16, "change": 1.88}, "qed": {"source": 0.74, "target": 0.88, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.32, "target": 0.94, "change": 0.62}, "mutagen... | bbbp+plogp+qed | CCN(CC)S(=O)(=O)c1cccc(C(=O)NC(C(=O)O)C(C)C)c1 | CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2)c1 | {
"plogp": {
"source": 0.28,
"target": 2.16,
"change": 1.88
},
"qed": {
"source": 0.74,
"target": 0.88,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.32,
"target": 0.94,
"change": 0.62
},
"mutagenicity": {
... | 4 | train | seen | CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:ec67b123c10cde74 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (pena... | <SMILES> NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.5, "change": 9.31}, "qed": {"source": 0.26, "target": 0.48, "change": 0.22}, "drd2": {"source": 0.04, "target": 0.94, "change": 0.9}, "bbbp": {"source": 0.57... | bbbp+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.5,
"change": 9.31
},
"qed": {
"source": 0.26,
"target": 0.48,
"change": 0.22
},
"drd2": {
"source": 0.04,
"target": 0.94,
"change": 0.9
},
"bbbp": {
"source": 0.57,
"target": 0.91,
"change": 0.34
},
"mutagenic... | 0 | train | seen | NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+plogp+qed |
mumoinstruct:train:c428ebea11d7b4f8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1ccsc1=N </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccs1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1ccsc1=N", "properties": {"plogp": {"source": -0.14, "target": 1.31, "change": 1.45}, "qed": {"source": 0.79, "target": 0.9, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.63, "target": 0.92, "change": 0.29}, "mutagenic... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1ccsc1=N | Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccs1 | {
"plogp": {
"source": -0.14,
"target": 1.31,
"change": 1.45
},
"qed": {
"source": 0.79,
"target": 0.9,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.63,
"target": 0.92,
"change": 0.29
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccs1 | bbbp+plogp+qed |
mumoinstruct:train:f475c05ddb0328ff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1ccn(C2CCN(Cc3ncc[nH]3)CCC2O)c(=O)[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> Cc1ccc(CN2CCC(O)C(n3ccc(=O)[nH]c3=O)CC2)cc1 </SMILES> | {"source_smiles": "O=c1ccn(C2CCN(Cc3ncc[nH]3)CCC2O)c(=O)[nH]1", "properties": {"plogp": {"source": -5.85, "target": -4.19, "change": 1.66}, "qed": {"source": 0.71, "target": 0.88, "change": 0.17}, "drd2": {"source": 0.02, "target": 0.11, "change": 0.09}, "bbbp": {"source": 0.25, "target": 0.52, "change": 0.27}, "mutage... | bbbp+plogp+qed | O=c1ccn(C2CCN(Cc3ncc[nH]3)CCC2O)c(=O)[nH]1 | Cc1ccc(CN2CCC(O)C(n3ccc(=O)[nH]c3=O)CC2)cc1 | {
"plogp": {
"source": -5.85,
"target": -4.19,
"change": 1.66
},
"qed": {
"source": 0.71,
"target": 0.88,
"change": 0.17
},
"drd2": {
"source": 0.02,
"target": 0.11,
"change": 0.09
},
"bbbp": {
"source": 0.25,
"target": 0.52,
"change": 0.27
},
"mutagenic... | 1 | train | seen | Cc1ccc(CN2CCC(O)C(n3ccc(=O)[nH]c3=O)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:0895e8813c442776 | 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)NCC(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NCC(=O)O", "properties": {"plogp": {"source": -1.05, "target": 0.32, "change": 1.37}, "qed": {"source": 0.55, "target": 0.9, "change": 0.35}, "drd2": {"source": 0.04, "target": 0.24, "change": 0.2}, "bbbp": {"source": 0.31, "target": 0.82, "change": 0.51}, ... | bbbp+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NCC(=O)O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -1.05,
"target": 0.32,
"change": 1.37
},
"qed": {
"source": 0.55,
"target": 0.9,
"change": 0.35
},
"drd2": {
"source": 0.04,
"target": 0.24,
"change": 0.2
},
"bbbp": {
"source": 0.31,
"target": 0.82,
"change": 0.51
},
"mutagenicity... | 1 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | bbbp+plogp+qed |
mumoinstruct:train:6d01aee763036cbb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(=O)c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nn1-c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> Cc1cccc(Cl)c1NC(=O)c1nn(-c2ccccc2)c(C)cc1=O </SMILES> | {"source_smiles": "Cc1cc(=O)c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nn1-c1ccccc1", "properties": {"plogp": {"source": 1.16, "target": 2.29, "change": 1.13}, "qed": {"source": 0.55, "target": 0.78, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.92, "change": 0.25}... | bbbp+plogp+qed | Cc1cc(=O)c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nn1-c1ccccc1 | Cc1cccc(Cl)c1NC(=O)c1nn(-c2ccccc2)c(C)cc1=O | {
"plogp": {
"source": 1.16,
"target": 2.29,
"change": 1.13
},
"qed": {
"source": 0.55,
"target": 0.78,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.92,
"change": 0.25
},
"mutagenicity": {
... | 2 | train | seen | Cc1cccc(Cl)c1NC(=O)c1nn(-c2ccccc2)c(C)cc1=O | bbbp+plogp+qed |
mumoinstruct:train:e9ad9d3c22b33282 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCN(CCNC(=O)CCc2cc[nH+]c(N3CCOCC3)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CN(CCNC(=O)CCc1cc[nH+]c(N2CCOCC2)c1)C(=O)CC(C)(C)C </SMILES> | {"source_smiles": "C[NH+]1CCN(CCNC(=O)CCc2cc[nH+]c(N3CCOCC3)c2)CC1", "properties": {"plogp": {"source": -4.03, "target": -0.98, "change": 3.05}, "qed": {"source": 0.6, "target": 0.72, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.24, "target": 0.79, "change": 0.55}, "mu... | bbbp+plogp+qed | C[NH+]1CCN(CCNC(=O)CCc2cc[nH+]c(N3CCOCC3)c2)CC1 | CN(CCNC(=O)CCc1cc[nH+]c(N2CCOCC2)c1)C(=O)CC(C)(C)C | {
"plogp": {
"source": -4.03,
"target": -0.98,
"change": 3.05
},
"qed": {
"source": 0.6,
"target": 0.72,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.24,
"target": 0.79,
"change": 0.55
},
"mutagenicity... | 0 | train | seen | CN(CCNC(=O)CCc1cc[nH+]c(N2CCOCC2)c1)C(=O)CC(C)(C)C | bbbp+plogp+qed |
mumoinstruct:train:627f2c5bb16f8a7d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1n[nH]c(C(=O)O)c1Cc1cccc(C(N)=O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> Cc1n[nH]c(C(=O)O)c1Cc1cccc(C(F)(F)F)c1 </SMILES> | {"source_smiles": "Cc1n[nH]c(C(=O)O)c1Cc1cccc(C(N)=O)c1", "properties": {"plogp": {"source": 0.1, "target": 1.37, "change": 1.27}, "qed": {"source": 0.76, "target": 0.91, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.74, "change": 0.25}, "mutagenicity": {"s... | bbbp+plogp+qed | Cc1n[nH]c(C(=O)O)c1Cc1cccc(C(N)=O)c1 | Cc1n[nH]c(C(=O)O)c1Cc1cccc(C(F)(F)F)c1 | {
"plogp": {
"source": 0.1,
"target": 1.37,
"change": 1.27
},
"qed": {
"source": 0.76,
"target": 0.91,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.74,
"change": 0.25
},
"mutagenicity": {
... | 5 | train | seen | Cc1n[nH]c(C(=O)O)c1Cc1cccc(C(F)(F)F)c1 | bbbp+plogp+qed |
mumoinstruct:train:37c6f68b9799795e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CN(C)CC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 </SMILES> | {"source_smiles": "CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC", "properties": {"plogp": {"source": -1.34, "target": 0.3, "change": 1.64}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.1, "target": 0.05, "change": -0.05}, "bbbp": {"source": 0.22, "target": 0.65, "change": 0.43}, "mut... | bbbp+plogp+qed | CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC | CN(C)CC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | {
"plogp": {
"source": -1.34,
"target": 0.3,
"change": 1.64
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0.1,
"target": 0.05,
"change": -0.05
},
"bbbp": {
"source": 0.22,
"target": 0.65,
"change": 0.43
},
"mutagenicit... | 4 | train | seen | CN(C)CC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:f174735942766c00 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)CN(C)C(=O)NC1CC[NH+](Cc2ccccc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CN(CC1CCC1)C(=O)NC1CC[NH+](Cc2ccccc2F)CC1 </SMILES> | {"source_smiles": "CC(O)CN(C)C(=O)NC1CC[NH+](Cc2ccccc2F)CC1", "properties": {"plogp": {"source": -2.39, "target": -0.72, "change": 1.67}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.52, "target": 0.92, "change": 0.4}, "mutagenici... | bbbp+plogp+qed | CC(O)CN(C)C(=O)NC1CC[NH+](Cc2ccccc2F)CC1 | CN(CC1CCC1)C(=O)NC1CC[NH+](Cc2ccccc2F)CC1 | {
"plogp": {
"source": -2.39,
"target": -0.72,
"change": 1.67
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.52,
"target": 0.92,
"change": 0.4
},
"mutagenicity"... | 4 | train | seen | CN(CC1CCC1)C(=O)NC1CC[NH+](Cc2ccccc2F)CC1 | bbbp+plogp+qed |
mumoinstruct:train:59b410b9b812702e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCNC(=O)C1CCCN(C(=O)Nc2cccs2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> O=C(NCC1CCCO1)C1CCCN(C(=O)Nc2cccs2)C1 </SMILES> | {"source_smiles": "C[NH+](C)CCNC(=O)C1CCCN(C(=O)Nc2cccs2)C1", "properties": {"plogp": {"source": -2.09, "target": 0.03, "change": 2.12}, "qed": {"source": 0.73, "target": 0.89, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.98, "change": 0.25}, "mutagenicity... | bbbp+plogp+qed | C[NH+](C)CCNC(=O)C1CCCN(C(=O)Nc2cccs2)C1 | O=C(NCC1CCCO1)C1CCCN(C(=O)Nc2cccs2)C1 | {
"plogp": {
"source": -2.09,
"target": 0.03,
"change": 2.12
},
"qed": {
"source": 0.73,
"target": 0.89,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.98,
"change": 0.25
},
"mutagenicity": {
... | 5 | train | seen | O=C(NCC1CCCO1)C1CCCN(C(=O)Nc2cccs2)C1 | bbbp+plogp+qed |
mumoinstruct:train:63b22b3d9d3bffec | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(NS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> COc1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1 </SMILES> | {"source_smiles": "COc1ccc(NS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2)cc1", "properties": {"plogp": {"source": 1.33, "target": 2.65, "change": 1.32}, "qed": {"source": 0.82, "target": 0.93, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.43, "target": 0.63, "change": 0.2}, "mutagenicit... | bbbp+plogp+qed | COc1ccc(NS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2)cc1 | COc1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1 | {
"plogp": {
"source": 1.33,
"target": 2.65,
"change": 1.32
},
"qed": {
"source": 0.82,
"target": 0.93,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.43,
"target": 0.63,
"change": 0.2
},
"mutagenicity": {
... | 0 | train | seen | COc1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:f091e2a05e0df379 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(C(=O)NC2CC[NH+](Cc3ccccc3)C2)sc2ncnc(NCc3ccco3)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> Cc1c(C(=O)NC2CCCC2)sc2ncnc(NCc3ccco3)c12 </SMILES> | {"source_smiles": "Cc1c(C(=O)NC2CC[NH+](Cc3ccccc3)C2)sc2ncnc(NCc3ccco3)c12", "properties": {"plogp": {"source": -0.77, "target": 1.93, "change": 2.7}, "qed": {"source": 0.4, "target": 0.73, "change": 0.33}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.3, "target": 0.87, "change": 0.57}, "... | bbbp+plogp+qed | Cc1c(C(=O)NC2CC[NH+](Cc3ccccc3)C2)sc2ncnc(NCc3ccco3)c12 | Cc1c(C(=O)NC2CCCC2)sc2ncnc(NCc3ccco3)c12 | {
"plogp": {
"source": -0.77,
"target": 1.93,
"change": 2.7
},
"qed": {
"source": 0.4,
"target": 0.73,
"change": 0.33
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.3,
"target": 0.87,
"change": 0.57
},
"mutagenicity": {
"... | 1 | train | seen | Cc1c(C(=O)NC2CCCC2)sc2ncnc(NCc3ccco3)c12 | bbbp+plogp+qed |
mumoinstruct:train:a8b72476aa696816 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)CCN1C(N)=[NH+]CC12CCCC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CC[NH+](CCN1C(N)=[NH+]CC12CCCC2)c1ccccc1Cl </SMILES> | {"source_smiles": "CC[NH+](CC)CCN1C(N)=[NH+]CC12CCCC2", "properties": {"plogp": {"source": -5.91, "target": -4.37, "change": 1.54}, "qed": {"source": 0.52, "target": 0.71, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.18, "target": 0.54, "change": 0.36}, "mutagenicity": ... | bbbp+plogp+qed | CC[NH+](CC)CCN1C(N)=[NH+]CC12CCCC2 | CC[NH+](CCN1C(N)=[NH+]CC12CCCC2)c1ccccc1Cl | {
"plogp": {
"source": -5.91,
"target": -4.37,
"change": 1.54
},
"qed": {
"source": 0.52,
"target": 0.71,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.18,
"target": 0.54,
"change": 0.36
},
"mutagenicity... | 0 | train | seen | CC[NH+](CCN1C(N)=[NH+]CC12CCCC2)c1ccccc1Cl | bbbp+plogp+qed |
mumoinstruct:train:0afe6b5c815cb737 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)C#Cc1cccc(C2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CN1C(=O)C(c2ccccc2)(c2ccc(OC(F)F)cc2)N=C1N </SMILES> | {"source_smiles": "CC(O)C#Cc1cccc(C2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1", "properties": {"plogp": {"source": -0.73, "target": 0.34, "change": 1.07}, "qed": {"source": 0.77, "target": 0.93, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.45, "target": 0.85, "change": 0.4}, "m... | bbbp+plogp+qed | CC(O)C#Cc1cccc(C2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1 | CN1C(=O)C(c2ccccc2)(c2ccc(OC(F)F)cc2)N=C1N | {
"plogp": {
"source": -0.73,
"target": 0.34,
"change": 1.07
},
"qed": {
"source": 0.77,
"target": 0.93,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.45,
"target": 0.85,
"change": 0.4
},
"mutagenicity": {
... | 0 | train | seen | CN1C(=O)C(c2ccccc2)(c2ccc(OC(F)F)cc2)N=C1N | bbbp+plogp+qed |
mumoinstruct:train:92f28f8b7adb111e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1ccc(-n2ccnc2)nc1)N1CCCC(c2[nH]cc[nH+]2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CC1CCCN(C(=O)NCc2ccc(-n3ccnc3)nc2)C1 </SMILES> | {"source_smiles": "O=C(NCc1ccc(-n2ccnc2)nc1)N1CCCC(c2[nH]cc[nH+]2)C1", "properties": {"plogp": {"source": -1.43, "target": 0.36, "change": 1.79}, "qed": {"source": 0.75, "target": 0.94, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.59, "target": 0.96, "change": 0.37}, "... | bbbp+plogp+qed | O=C(NCc1ccc(-n2ccnc2)nc1)N1CCCC(c2[nH]cc[nH+]2)C1 | CC1CCCN(C(=O)NCc2ccc(-n3ccnc3)nc2)C1 | {
"plogp": {
"source": -1.43,
"target": 0.36,
"change": 1.79
},
"qed": {
"source": 0.75,
"target": 0.94,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.59,
"target": 0.96,
"change": 0.37
},
"mutagenicity... | 1 | train | seen | CC1CCCN(C(=O)NCc2ccc(-n3ccnc3)nc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:ec67b123c10cde74 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (pena... | <SMILES> Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.67, "change": 9.14}, "qed": {"source": 0.26, "target": 0.73, "change": 0.47}, "drd2": {"source": 0.04, "target": 0.87, "change": 0.83}, "bbbp": {"source": 0.... | bbbp+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -28.81,
"target": -19.67,
"change": 9.14
},
"qed": {
"source": 0.26,
"target": 0.73,
"change": 0.47
},
"drd2": {
"source": 0.04,
"target": 0.87,
"change": 0.83
},
"bbbp": {
"source": 0.57,
"target": 0.97,
"change": 0.4
},
"mutageni... | 0 | train | seen | Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+plogp+qed |
mumoinstruct:train:f7d53c1263da8331 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCN(C(=O)C2CCCN2C(=O)c2csc(Nc3ccccc3Cl)n2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC1CCN(C(=O)c2csc(Nc3ccccc3Cl)n2)CC1 </SMILES> | {"source_smiles": "CC(=O)N1CCN(C(=O)C2CCCN2C(=O)c2csc(Nc3ccccc3Cl)n2)CC1", "properties": {"plogp": {"source": 0.72, "target": 2.69, "change": 1.97}, "qed": {"source": 0.76, "target": 0.9, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.64, "target": 0.99, "change": 0.35},... | bbbp+plogp+qed | CC(=O)N1CCN(C(=O)C2CCCN2C(=O)c2csc(Nc3ccccc3Cl)n2)CC1 | CC1CCN(C(=O)c2csc(Nc3ccccc3Cl)n2)CC1 | {
"plogp": {
"source": 0.72,
"target": 2.69,
"change": 1.97
},
"qed": {
"source": 0.76,
"target": 0.9,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.64,
"target": 0.99,
"change": 0.35
},
"mutagenicity":... | 5 | train | seen | CC1CCN(C(=O)c2csc(Nc3ccccc3Cl)n2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:6c09613c097e8f16 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1ccc(CN2CCN3CCNC(=O)C3C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> O=C1NCCN2CCN(Cc3ccc(Cl)c(Cl)c3)CC12 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc(CN2CCN3CCNC(=O)C3C2)cc1", "properties": {"plogp": {"source": -1.73, "target": 0.01, "change": 1.74}, "qed": {"source": 0.75, "target": 0.9, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.98, "change": 0.3}, "mutagenicity... | bbbp+plogp+qed | CNS(=O)(=O)c1ccc(CN2CCN3CCNC(=O)C3C2)cc1 | O=C1NCCN2CCN(Cc3ccc(Cl)c(Cl)c3)CC12 | {
"plogp": {
"source": -1.73,
"target": 0.01,
"change": 1.74
},
"qed": {
"source": 0.75,
"target": 0.9,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.98,
"change": 0.3
},
"mutagenicity": ... | 0 | train | seen | O=C1NCCN2CCN(Cc3ccc(Cl)c(Cl)c3)CC12 | bbbp+plogp+qed |
mumoinstruct:train:bf57fc943d73d37f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)C(=O)Nc2cccnc2Cl)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> C[NH+](C)C1CCC(NC(=O)C(=O)Nc2cc(Cl)ccc2Br)C1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)C(=O)Nc2cccnc2Cl)C1", "properties": {"plogp": {"source": -2.78, "target": -1.75, "change": 1.03}, "qed": {"source": 0.54, "target": 0.68, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.8, "change": 0.21}, "mutagenicity... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)C(=O)Nc2cccnc2Cl)C1 | C[NH+](C)C1CCC(NC(=O)C(=O)Nc2cc(Cl)ccc2Br)C1 | {
"plogp": {
"source": -2.78,
"target": -1.75,
"change": 1.03
},
"qed": {
"source": 0.54,
"target": 0.68,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.8,
"change": 0.21
},
"mutagenicity": {
... | 4 | train | seen | C[NH+](C)C1CCC(NC(=O)C(=O)Nc2cc(Cl)ccc2Br)C1 | bbbp+plogp+qed |
mumoinstruct:train:2a20856b8dcd4d44 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)C(C)CO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CNC(=O)c1ccc(S(=O)(=O)N2CC(C)OCC2C)cc1 </SMILES> | {"source_smiles": "CC1CN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)C(C)CO1", "properties": {"plogp": {"source": -2.07, "target": -0.78, "change": 1.29}, "qed": {"source": 0.77, "target": 0.9, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.29, "target": 0.74, "change": 0.45}, "mutagenici... | bbbp+plogp+qed | CC1CN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)C(C)CO1 | CNC(=O)c1ccc(S(=O)(=O)N2CC(C)OCC2C)cc1 | {
"plogp": {
"source": -2.07,
"target": -0.78,
"change": 1.29
},
"qed": {
"source": 0.77,
"target": 0.9,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.29,
"target": 0.74,
"change": 0.45
},
"mutagenicity": {
... | 5 | train | seen | CNC(=O)c1ccc(S(=O)(=O)N2CC(C)OCC2C)cc1 | bbbp+plogp+qed |
mumoinstruct:train:6a9621b856326c25 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1OC)C(c1ccc(S(N)(=O)=O)cc1)N(S(N)(=O)=O)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> COc1cc2c(cc1OC)C(c1ccc(C)cc1)N(S(N)(=O)=O)CC2 </SMILES> | {"source_smiles": "COc1cc2c(cc1OC)C(c1ccc(S(N)(=O)=O)cc1)N(S(N)(=O)=O)CC2", "properties": {"plogp": {"source": -0.96, "target": 0.38, "change": 1.34}, "qed": {"source": 0.71, "target": 0.9, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.67, "target": 0.88, "change": 0.21}... | bbbp+plogp+qed | COc1cc2c(cc1OC)C(c1ccc(S(N)(=O)=O)cc1)N(S(N)(=O)=O)CC2 | COc1cc2c(cc1OC)C(c1ccc(C)cc1)N(S(N)(=O)=O)CC2 | {
"plogp": {
"source": -0.96,
"target": 0.38,
"change": 1.34
},
"qed": {
"source": 0.71,
"target": 0.9,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.67,
"target": 0.88,
"change": 0.21
},
"mutagenicity":... | 0 | train | seen | COc1cc2c(cc1OC)C(c1ccc(C)cc1)N(S(N)(=O)=O)CC2 | bbbp+plogp+qed |
mumoinstruct:train:63df88632319549e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1c2ccccc2C2(CCN(C(=O)c3ccc(=O)[nH]c3)CC2)C1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CC(C)c1cc(C(=O)N2CCC3(CC2)c2ccccc2C(N)C3O)cs1 </SMILES> | {"source_smiles": "NC1c2ccccc2C2(CCN(C(=O)c3ccc(=O)[nH]c3)CC2)C1O", "properties": {"plogp": {"source": -1.77, "target": -0.18, "change": 1.59}, "qed": {"source": 0.72, "target": 0.85, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.68, "target": 0.96, "change": 0.28}, "m... | bbbp+plogp+qed | NC1c2ccccc2C2(CCN(C(=O)c3ccc(=O)[nH]c3)CC2)C1O | CC(C)c1cc(C(=O)N2CCC3(CC2)c2ccccc2C(N)C3O)cs1 | {
"plogp": {
"source": -1.77,
"target": -0.18,
"change": 1.59
},
"qed": {
"source": 0.72,
"target": 0.85,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.68,
"target": 0.96,
"change": 0.28
},
"mutageni... | 1 | train | seen | CC(C)c1cc(C(=O)N2CCC3(CC2)c2ccccc2C(N)C3O)cs1 | bbbp+plogp+qed |
mumoinstruct:train:3817ab585ecbebbf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C1=C(CN2CCC([NH+]3CCCCC3)CC2)NC(=O)NC1c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> COC(=O)C1=C(CN2CCN(C(C)=O)CC2)NC(=O)NC1c1ccccc1 </SMILES> | {"source_smiles": "COC(=O)C1=C(CN2CCC([NH+]3CCCCC3)CC2)NC(=O)NC1c1ccccc1", "properties": {"plogp": {"source": -1.85, "target": -0.7, "change": 1.15}, "qed": {"source": 0.63, "target": 0.76, "change": 0.13}, "drd2": {"source": 0.04, "target": 0.0, "change": -0.04}, "bbbp": {"source": 0.39, "target": 0.87, "change": 0.48... | bbbp+plogp+qed | COC(=O)C1=C(CN2CCC([NH+]3CCCCC3)CC2)NC(=O)NC1c1ccccc1 | COC(=O)C1=C(CN2CCN(C(C)=O)CC2)NC(=O)NC1c1ccccc1 | {
"plogp": {
"source": -1.85,
"target": -0.7,
"change": 1.15
},
"qed": {
"source": 0.63,
"target": 0.76,
"change": 0.13
},
"drd2": {
"source": 0.04,
"target": 0,
"change": -0.04
},
"bbbp": {
"source": 0.39,
"target": 0.87,
"change": 0.48
},
"mutagenicity... | 1 | train | seen | COC(=O)C1=C(CN2CCN(C(C)=O)CC2)NC(=O)NC1c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:b6e1c5cb5ecd3aa8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nnc(NNS(=O)(=O)c2ccc(Cl)cc2)nc1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> Cc1cc(C)nc(NNS(=O)(=O)c2ccc(Cl)cc2)n1 </SMILES> | {"source_smiles": "Cc1nnc(NNS(=O)(=O)c2ccc(Cl)cc2)nc1O", "properties": {"plogp": {"source": -0.31, "target": 0.94, "change": 1.25}, "qed": {"source": 0.72, "target": 0.84, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.34, "target": 0.8, "change": 0.46}, "mutagenicity": {"s... | bbbp+plogp+qed | Cc1nnc(NNS(=O)(=O)c2ccc(Cl)cc2)nc1O | Cc1cc(C)nc(NNS(=O)(=O)c2ccc(Cl)cc2)n1 | {
"plogp": {
"source": -0.31,
"target": 0.94,
"change": 1.25
},
"qed": {
"source": 0.72,
"target": 0.84,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.34,
"target": 0.8,
"change": 0.46
},
"mutagenicity": {
... | 2 | train | seen | Cc1cc(C)nc(NNS(=O)(=O)c2ccc(Cl)cc2)n1 | bbbp+plogp+qed |
mumoinstruct:train:ca055f5531a7ad62 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S1(=O)CC(O)C(NCc2cccnc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> O=S1(=O)CC(NCc2cccnc2)C(N2CCCCC2)C1 </SMILES> | {"source_smiles": "O=S1(=O)CC(O)C(NCc2cccnc2)C1", "properties": {"plogp": {"source": -2.14, "target": -1.12, "change": 1.02}, "qed": {"source": 0.73, "target": 0.89, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.14, "change": 0.14}, "bbbp": {"source": 0.55, "target": 0.92, "change": 0.37}, "mutagenicity": {"sour... | bbbp+plogp+qed | O=S1(=O)CC(O)C(NCc2cccnc2)C1 | O=S1(=O)CC(NCc2cccnc2)C(N2CCCCC2)C1 | {
"plogp": {
"source": -2.14,
"target": -1.12,
"change": 1.02
},
"qed": {
"source": 0.73,
"target": 0.89,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.14,
"change": 0.14
},
"bbbp": {
"source": 0.55,
"target": 0.92,
"change": 0.37
},
"mutagenicity... | 5 | train | seen | O=S1(=O)CC(NCc2cccnc2)C(N2CCCCC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:b8bc95aab9f21ac7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)C1CC(O)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CN(C)C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 </SMILES> | {"source_smiles": "CC(O)C1CC(O)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1", "properties": {"plogp": {"source": -1.88, "target": -0.16, "change": 1.72}, "qed": {"source": 0.72, "target": 0.9, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.02, "change": 0.02}, "bbbp": {"source": 0.22, "target": 0.57, "change": 0.35}, "m... | bbbp+plogp+qed | CC(O)C1CC(O)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 | CN(C)C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | {
"plogp": {
"source": -1.88,
"target": -0.16,
"change": 1.72
},
"qed": {
"source": 0.72,
"target": 0.9,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0.02,
"change": 0.02
},
"bbbp": {
"source": 0.22,
"target": 0.57,
"change": 0.35
},
"mutagenicity"... | 0 | train | seen | CN(C)C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:ad0221083d049cc0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CC(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)=NO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(=O)NCC1CN(c2ccc(-c3cc(C)no3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CC(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)=NO1", "properties": {"plogp": {"source": -1.36, "target": 0.17, "change": 1.53}, "qed": {"source": 0.75, "target": 0.93, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.93, "change": 0.38}, "muta... | bbbp+plogp+qed | CC(=O)NCC1CC(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)=NO1 | CC(=O)NCC1CN(c2ccc(-c3cc(C)no3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.36,
"target": 0.17,
"change": 1.53
},
"qed": {
"source": 0.75,
"target": 0.93,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.93,
"change": 0.38
},
"mutagenicity": {
... | 1 | train | seen | CC(=O)NCC1CN(c2ccc(-c3cc(C)no3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:8cc7783c529b390a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(F)c(F)c1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1", "properties": {"plogp": {"source": 0.76, "target": 1.96, "change": 1.2}, "qed": {"source": 0.8, "target": 0.92, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.19, "change": 0.19}, "bbbp": {"source": 0.71, "target": 0.99, "change": 0.28}, "mutag... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1 | O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(F)c(F)c1 | {
"plogp": {
"source": 0.76,
"target": 1.96,
"change": 1.2
},
"qed": {
"source": 0.8,
"target": 0.92,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.19,
"change": 0.19
},
"bbbp": {
"source": 0.71,
"target": 0.99,
"change": 0.28
},
"mutagenicity": {... | 0 | train | seen | O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(F)c(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:60c4601219903a32 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(C)C(NC(=O)N1CCc2cc(OC)c(OC)cc2C1c1ccc(F)cc1)C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CCNC(=O)N1CCc2cc(OC)c(OC)cc2C1c1ccc(F)cc1 </SMILES> | {"source_smiles": "CCC(C)C(NC(=O)N1CCc2cc(OC)c(OC)cc2C1c1ccc(F)cc1)C(=O)[O-]", "properties": {"plogp": {"source": -0.24, "target": 1.5, "change": 1.74}, "qed": {"source": 0.71, "target": 0.91, "change": 0.2}, "drd2": {"source": 0.02, "target": 0.03, "change": 0.01}, "bbbp": {"source": 0.63, "target": 0.96, "change": 0.... | bbbp+plogp+qed | CCC(C)C(NC(=O)N1CCc2cc(OC)c(OC)cc2C1c1ccc(F)cc1)C(=O)[O-] | CCNC(=O)N1CCc2cc(OC)c(OC)cc2C1c1ccc(F)cc1 | {
"plogp": {
"source": -0.24,
"target": 1.5,
"change": 1.74
},
"qed": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"drd2": {
"source": 0.02,
"target": 0.03,
"change": 0.01
},
"bbbp": {
"source": 0.63,
"target": 0.96,
"change": 0.33
},
"mutagenicity... | 2 | train | seen | CCNC(=O)N1CCc2cc(OC)c(OC)cc2C1c1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:cf8b176a92e11363 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCC(C(N)=O)CN1C(=O)c1cn(C2C[NH2+]C2)nn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CC1CCC(c2ccccc2)CN1C(=O)c1cn(C2C[NH2+]C2)nn1 </SMILES> | {"source_smiles": "CC1CCC(C(N)=O)CN1C(=O)c1cn(C2C[NH2+]C2)nn1", "properties": {"plogp": {"source": -4.23, "target": -1.95, "change": 2.28}, "qed": {"source": 0.68, "target": 0.91, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.53, "target": 0.83, "change": 0.3}, "mutageni... | bbbp+plogp+qed | CC1CCC(C(N)=O)CN1C(=O)c1cn(C2C[NH2+]C2)nn1 | CC1CCC(c2ccccc2)CN1C(=O)c1cn(C2C[NH2+]C2)nn1 | {
"plogp": {
"source": -4.23,
"target": -1.95,
"change": 2.28
},
"qed": {
"source": 0.68,
"target": 0.91,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.53,
"target": 0.83,
"change": 0.3
},
"mutagenicity"... | 0 | train | seen | CC1CCC(c2ccccc2)CN1C(=O)c1cn(C2C[NH2+]C2)nn1 | bbbp+plogp+qed |
mumoinstruct:train:95c3532ba8c6264f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC[NH+](CC(=O)NCC2COc3ccccc3O2)CC1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> O=C(C[NH+]1CCC2CCCCC2C1)NCC1COc2ccccc2O1 </SMILES> | {"source_smiles": "CC1CC[NH+](CC(=O)NCC2COc3ccccc3O2)CC1O", "properties": {"plogp": {"source": -3.89, "target": -2.44, "change": 1.45}, "qed": {"source": 0.68, "target": 0.86, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.9, "change": 0.3}, "mutagenicity": {... | bbbp+plogp+qed | CC1CC[NH+](CC(=O)NCC2COc3ccccc3O2)CC1O | O=C(C[NH+]1CCC2CCCCC2C1)NCC1COc2ccccc2O1 | {
"plogp": {
"source": -3.89,
"target": -2.44,
"change": 1.45
},
"qed": {
"source": 0.68,
"target": 0.86,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.9,
"change": 0.3
},
"mutagenicity": {
... | 1 | train | seen | O=C(C[NH+]1CCC2CCCCC2C1)NCC1COc2ccccc2O1 | bbbp+plogp+qed |
mumoinstruct:train:c0a2ad4a14004e97 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C)CC(NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC(C)(C)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> COc1ccc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)cc1 </SMILES> | {"source_smiles": "CC1(C)CC(NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC(C)(C)N1", "properties": {"plogp": {"source": -0.21, "target": 0.95, "change": 1.16}, "qed": {"source": 0.72, "target": 0.89, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.88, "change": 0.38}, "mut... | bbbp+plogp+qed | CC1(C)CC(NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC(C)(C)N1 | COc1ccc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)cc1 | {
"plogp": {
"source": -0.21,
"target": 0.95,
"change": 1.16
},
"qed": {
"source": 0.72,
"target": 0.89,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.88,
"change": 0.38
},
"mutagenicity": {
... | 1 | train | seen | COc1ccc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:c524effe6c87f996 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(N2CCCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(ncn4C)n3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> Cc1ccc(C(C)(C)C)cc1Nc1nc(N2CCN(CC3CCOCC3)CC2)nc2ncn(C)c12 </SMILES> | {"source_smiles": "COc1ccc(N2CCCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(ncn4C)n3)CC2)cc1", "properties": {"plogp": {"source": -0.77, "target": 1.7, "change": 2.47}, "qed": {"source": 0.39, "target": 0.59, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.37, "change": 0.36}, "bbbp": {"source": 0.45, "target": 0.9, "change":... | bbbp+plogp+qed | COc1ccc(N2CCCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(ncn4C)n3)CC2)cc1 | Cc1ccc(C(C)(C)C)cc1Nc1nc(N2CCN(CC3CCOCC3)CC2)nc2ncn(C)c12 | {
"plogp": {
"source": -0.77,
"target": 1.7,
"change": 2.47
},
"qed": {
"source": 0.39,
"target": 0.59,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0.37,
"change": 0.36
},
"bbbp": {
"source": 0.45,
"target": 0.9,
"change": 0.45
},
"mutagenicity"... | 1 | train | seen | Cc1ccc(C(C)(C)C)cc1Nc1nc(N2CCN(CC3CCOCC3)CC2)nc2ncn(C)c12 | bbbp+plogp+qed |
mumoinstruct:train:66c4246d1cfec290 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(C2CCC(O)C2)CC1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> CC1CN(C2CCC(O)C2)CC[NH+]1Cc1ccccc1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(C2CCC(O)C2)CC1C", "properties": {"plogp": {"source": -4.34, "target": -2.77, "change": 1.57}, "qed": {"source": 0.65, "target": 0.85, "change": 0.2}, "drd2": {"source": 0.02, "target": 0.07, "change": 0.05}, "bbbp": {"source": 0.32, "target": 0.57, "change": 0.25}, "mutagenicity": {"sourc... | bbbp+plogp+qed | CC[NH+]1CCN(C2CCC(O)C2)CC1C | CC1CN(C2CCC(O)C2)CC[NH+]1Cc1ccccc1 | {
"plogp": {
"source": -4.34,
"target": -2.77,
"change": 1.57
},
"qed": {
"source": 0.65,
"target": 0.85,
"change": 0.2
},
"drd2": {
"source": 0.02,
"target": 0.07,
"change": 0.05
},
"bbbp": {
"source": 0.32,
"target": 0.57,
"change": 0.25
},
"mutagenici... | 2 | train | seen | CC1CN(C2CCC(O)C2)CC[NH+]1Cc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:27dce6e98e42a4e6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CCN(C)C1CC[NH+](C)CC1)C(=O)NC(c1nccs1)C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CC(C)N(C)C(=O)NC(c1nccs1)C1CC1 </SMILES> | {"source_smiles": "CN(CCN(C)C1CC[NH+](C)CC1)C(=O)NC(c1nccs1)C1CC1", "properties": {"plogp": {"source": -2.42, "target": 0.16, "change": 2.58}, "qed": {"source": 0.75, "target": 0.9, "change": 0.15}, "drd2": {"source": 0.07, "target": 0.0, "change": -0.07}, "bbbp": {"source": 0.7, "target": 0.98, "change": 0.28}, "mutag... | bbbp+plogp+qed | CN(CCN(C)C1CC[NH+](C)CC1)C(=O)NC(c1nccs1)C1CC1 | CC(C)N(C)C(=O)NC(c1nccs1)C1CC1 | {
"plogp": {
"source": -2.42,
"target": 0.16,
"change": 2.58
},
"qed": {
"source": 0.75,
"target": 0.9,
"change": 0.15
},
"drd2": {
"source": 0.07,
"target": 0,
"change": -0.07
},
"bbbp": {
"source": 0.7,
"target": 0.98,
"change": 0.28
},
"mutagenicity":... | 0 | train | seen | CC(C)N(C)C(=O)NC(c1nccs1)C1CC1 | bbbp+plogp+qed |
mumoinstruct:train:7b7cc949323ead54 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCCNS3(=O)=O)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCCNS3(=O)=O)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.71, "target": -0.41, "change": 1.3}, "qed": {"source": 0.78, "target": 0.89, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.83, "change": 0.32}, "muta... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCCNS3(=O)=O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.71,
"target": -0.41,
"change": 1.3
},
"qed": {
"source": 0.78,
"target": 0.89,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.83,
"change": 0.32
},
"mutagenicity": {
... | 5 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:f79f5e8e911ec340 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])C1CC2N=CN=C2C[NH2+]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> CCOC(=O)C1CC2N=CN=C2C[NH2+]1 </SMILES> | {"source_smiles": "O=C([O-])C1CC2N=CN=C2C[NH2+]1", "properties": {"plogp": {"source": -7.56, "target": -5.17, "change": 2.39}, "qed": {"source": 0.45, "target": 0.56, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.82, "change": 0.33}, "mutagenicity": {"sourc... | bbbp+plogp+qed | O=C([O-])C1CC2N=CN=C2C[NH2+]1 | CCOC(=O)C1CC2N=CN=C2C[NH2+]1 | {
"plogp": {
"source": -7.56,
"target": -5.17,
"change": 2.39
},
"qed": {
"source": 0.45,
"target": 0.56,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.82,
"change": 0.33
},
"mutagenicity": {
... | 2 | train | seen | CCOC(=O)C1CC2N=CN=C2C[NH2+]1 | bbbp+plogp+qed |
mumoinstruct:train:6ad3fe04e1af5398 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOCC[NH+]1CC(C)SC(C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contai... | <SMILES> CCOCC[NH+]1CC(C)SC(c2ccccc2)C1 </SMILES> | {"source_smiles": "CCOCC[NH+]1CC(C)SC(C)C1", "properties": {"plogp": {"source": -3.96, "target": -2.22, "change": 1.74}, "qed": {"source": 0.67, "target": 0.82, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.76, "change": 0.23}, "mutagenicity": {"source": 0.... | bbbp+plogp+qed | CCOCC[NH+]1CC(C)SC(C)C1 | CCOCC[NH+]1CC(C)SC(c2ccccc2)C1 | {
"plogp": {
"source": -3.96,
"target": -2.22,
"change": 1.74
},
"qed": {
"source": 0.67,
"target": 0.82,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.76,
"change": 0.23
},
"mutagenicity": {
... | 4 | train | seen | CCOCC[NH+]1CC(C)SC(c2ccccc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:03d01b65403a6292 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CC[NH+](C)C)NC(=O)c1csc(C#CCN)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CC(C)CCCC(C)NC(=O)c1csc(C#CCN)c1 </SMILES> | {"source_smiles": "CC(CC[NH+](C)C)NC(=O)c1csc(C#CCN)c1", "properties": {"plogp": {"source": -3.19, "target": 0.43, "change": 3.62}, "qed": {"source": 0.65, "target": 0.79, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.28, "target": 0.81, "change": 0.53}, "mutagenicity":... | bbbp+plogp+qed | CC(CC[NH+](C)C)NC(=O)c1csc(C#CCN)c1 | CC(C)CCCC(C)NC(=O)c1csc(C#CCN)c1 | {
"plogp": {
"source": -3.19,
"target": 0.43,
"change": 3.62
},
"qed": {
"source": 0.65,
"target": 0.79,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.28,
"target": 0.81,
"change": 0.53
},
"mutagenicity... | 2 | train | seen | CC(C)CCCC(C)NC(=O)c1csc(C#CCN)c1 | bbbp+plogp+qed |
mumoinstruct:train:c9b46c9a41026b47 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1ccc(OCCCN2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> Cn1c(N2CCN(CCCOc3ccc(F)cc3)CC2)cc(=O)n(C)c1=O </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc(OCCCN2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)cc1", "properties": {"plogp": {"source": -1.11, "target": -0.02, "change": 1.09}, "qed": {"source": 0.54, "target": 0.7, "change": 0.16}, "drd2": {"source": 0.07, "target": 0.43, "change": 0.36}, "bbbp": {"source": 0.72, "target": 0.97, "change": 0.... | bbbp+plogp+qed | CNS(=O)(=O)c1ccc(OCCCN2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)cc1 | Cn1c(N2CCN(CCCOc3ccc(F)cc3)CC2)cc(=O)n(C)c1=O | {
"plogp": {
"source": -1.11,
"target": -0.02,
"change": 1.09
},
"qed": {
"source": 0.54,
"target": 0.7,
"change": 0.16
},
"drd2": {
"source": 0.07,
"target": 0.43,
"change": 0.36
},
"bbbp": {
"source": 0.72,
"target": 0.97,
"change": 0.25
},
"mutagenici... | 2 | train | seen | Cn1c(N2CCN(CCCOc3ccc(F)cc3)CC2)cc(=O)n(C)c1=O | bbbp+plogp+qed |
mumoinstruct:train:0818da74c8e5795c | 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> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccnc1 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.95, "target": -20.09, "change": 1.86}, "qed": {"source": 0.35, "target": 0.66, "change": 0.31}, "drd2": {"source": 0.02, "target": 0.78, "change": 0.76}, "bbbp": {"source": 0.56, "target": 0.8, "c... | bbbp+plogp+qed | CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccnc1 | {
"plogp": {
"source": -21.95,
"target": -20.09,
"change": 1.86
},
"qed": {
"source": 0.35,
"target": 0.66,
"change": 0.31
},
"drd2": {
"source": 0.02,
"target": 0.78,
"change": 0.76
},
"bbbp": {
"source": 0.56,
"target": 0.8,
"change": 0.24
},
"mutageni... | 2 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccnc1 | bbbp+plogp+qed |
mumoinstruct:train:b1dc43768b41822c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1[nH+]ccn1CCNC(=O)C1CC[NH2+]C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> Cc1[nH+]ccn1CCNC(=O)C1CCN(C(=O)NC2CC2)CC1 </SMILES> | {"source_smiles": "Cc1[nH+]ccn1CCNC(=O)C1CC[NH2+]C1", "properties": {"plogp": {"source": -5.38, "target": -1.43, "change": 3.95}, "qed": {"source": 0.63, "target": 0.82, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.08, "target": 0.81, "change": 0.73}, "mutagenicity": {"... | bbbp+plogp+qed | Cc1[nH+]ccn1CCNC(=O)C1CC[NH2+]C1 | Cc1[nH+]ccn1CCNC(=O)C1CCN(C(=O)NC2CC2)CC1 | {
"plogp": {
"source": -5.38,
"target": -1.43,
"change": 3.95
},
"qed": {
"source": 0.63,
"target": 0.82,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.08,
"target": 0.81,
"change": 0.73
},
"mutagenicity... | 2 | train | seen | Cc1[nH+]ccn1CCNC(=O)C1CCN(C(=O)NC2CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:8359c587d4bf4c23 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)C1CCCN1S(=O)(=O)c1ccc2nc(O)c(O)nc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> O=C(O)C1CCCN1S(=O)(=O)c1ccc2c(c1)CCC2 </SMILES> | {"source_smiles": "O=C(O)C1CCCN1S(=O)(=O)c1ccc2nc(O)c(O)nc2c1", "properties": {"plogp": {"source": -1.31, "target": 0.09, "change": 1.4}, "qed": {"source": 0.72, "target": 0.91, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.29, "target": 0.67, "change": 0.38}, "mutagenicit... | bbbp+plogp+qed | O=C(O)C1CCCN1S(=O)(=O)c1ccc2nc(O)c(O)nc2c1 | O=C(O)C1CCCN1S(=O)(=O)c1ccc2c(c1)CCC2 | {
"plogp": {
"source": -1.31,
"target": 0.09,
"change": 1.4
},
"qed": {
"source": 0.72,
"target": 0.91,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.29,
"target": 0.67,
"change": 0.38
},
"mutagenicity": {
... | 0 | train | seen | O=C(O)C1CCCN1S(=O)(=O)c1ccc2c(c1)CCC2 | bbbp+plogp+qed |
mumoinstruct:train:8ddae91ff17a6135 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(C(C)=O)c(O)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC(=O)NCC1CN(c2ccc3ccccc3c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(C(C)=O)c(O)c2)C(=O)O1", "properties": {"plogp": {"source": -0.48, "target": 0.73, "change": 1.21}, "qed": {"source": 0.81, "target": 0.94, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.98, "change": 0.25}, "mutagenicity... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(C(C)=O)c(O)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc3ccccc3c2)C(=O)O1 | {
"plogp": {
"source": -0.48,
"target": 0.73,
"change": 1.21
},
"qed": {
"source": 0.81,
"target": 0.94,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.98,
"change": 0.25
},
"mutagenicity": {
... | 4 | train | seen | CC(=O)NCC1CN(c2ccc3ccccc3c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:4873c7f00e43be7f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(Nc1ccc(C(=O)NC)n[nH+]1)C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CCC(Nc1ccc(C(=O)NC)n[nH+]1)C(=O)Nc1ccccc1 </SMILES> | {"source_smiles": "CCC(Nc1ccc(C(=O)NC)n[nH+]1)C(=O)[O-]", "properties": {"plogp": {"source": -4.68, "target": -1.31, "change": 3.37}, "qed": {"source": 0.63, "target": 0.74, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.91, "change": 0.24}, "mutagenicity": ... | bbbp+plogp+qed | CCC(Nc1ccc(C(=O)NC)n[nH+]1)C(=O)[O-] | CCC(Nc1ccc(C(=O)NC)n[nH+]1)C(=O)Nc1ccccc1 | {
"plogp": {
"source": -4.68,
"target": -1.31,
"change": 3.37
},
"qed": {
"source": 0.63,
"target": 0.74,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.91,
"change": 0.24
},
"mutagenicity": {
... | 2 | train | seen | CCC(Nc1ccc(C(=O)NC)n[nH+]1)C(=O)Nc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:ebbd37682a7baaf4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CNC(=O)c1ccncc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 </SMILES> | {"source_smiles": "O=C(CNC(=O)c1ccncc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -20.79, "target": -19.66, "change": 1.13}, "qed": {"source": 0.47, "target": 0.6, "change": 0.13}, "drd2": {"source": 0.24, "target": 0.48, "change": 0.24}, "bbbp": {"source": 0.61, "target": 0.9, "ch... | bbbp+plogp+qed | O=C(CNC(=O)c1ccncc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | {
"plogp": {
"source": -20.79,
"target": -19.66,
"change": 1.13
},
"qed": {
"source": 0.47,
"target": 0.6,
"change": 0.13
},
"drd2": {
"source": 0.24,
"target": 0.48,
"change": 0.24
},
"bbbp": {
"source": 0.61,
"target": 0.9,
"change": 0.29
},
"mutagenic... | 1 | train | seen | CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | bbbp+plogp+qed |
mumoinstruct:train:c38e460351347555 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1nc(OC)nc(N2CCN(c3ccc(N4CC(CNC(C)=O)OC4=O)cc3F)CC2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "COc1nc(OC)nc(N2CCN(c3ccc(N4CC(CNC(C)=O)OC4=O)cc3F)CC2)n1", "properties": {"plogp": {"source": -1.11, "target": 0.47, "change": 1.58}, "qed": {"source": 0.62, "target": 0.73, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.51, "change": 0.5}, "bbbp": {"source": 0.38, "target": 0.66, "change": 0.... | bbbp+plogp+qed | COc1nc(OC)nc(N2CCN(c3ccc(N4CC(CNC(C)=O)OC4=O)cc3F)CC2)n1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.11,
"target": 0.47,
"change": 1.58
},
"qed": {
"source": 0.62,
"target": 0.73,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.51,
"change": 0.5
},
"bbbp": {
"source": 0.38,
"target": 0.66,
"change": 0.28
},
"mutagenicit... | 0 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:7f363a0c90fa8479 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)c(C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cc1cc(OC(F)F)ccc1NC(=O)Nc1ccc2c(c1)OCO2 </SMILES> | {"source_smiles": "CC[NH+](CC)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)c(C)c1", "properties": {"plogp": {"source": 0.45, "target": 2.42, "change": 1.97}, "qed": {"source": 0.78, "target": 0.89, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.98, "change": 0.29}, "mutagen... | bbbp+plogp+qed | CC[NH+](CC)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)c(C)c1 | Cc1cc(OC(F)F)ccc1NC(=O)Nc1ccc2c(c1)OCO2 | {
"plogp": {
"source": 0.45,
"target": 2.42,
"change": 1.97
},
"qed": {
"source": 0.78,
"target": 0.89,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.98,
"change": 0.29
},
"mutagenicity": {
... | 0 | train | seen | Cc1cc(OC(F)F)ccc1NC(=O)Nc1ccc2c(c1)OCO2 | bbbp+plogp+qed |
mumoinstruct:train:c9a82fdf1af16b25 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(Cc2ccc(CNC(=O)N3CCCC(O)C3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> COc1ccc(CNC(=O)N2CCCC(O)C2)cc1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(Cc2ccc(CNC(=O)N3CCCC(O)C3)cc2)CC1", "properties": {"plogp": {"source": -2.15, "target": 0.36, "change": 2.51}, "qed": {"source": 0.7, "target": 0.87, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.27, "target": 0.95, "change": 0.68}, "mutag... | bbbp+plogp+qed | CC[NH+]1CCN(Cc2ccc(CNC(=O)N3CCCC(O)C3)cc2)CC1 | COc1ccc(CNC(=O)N2CCCC(O)C2)cc1 | {
"plogp": {
"source": -2.15,
"target": 0.36,
"change": 2.51
},
"qed": {
"source": 0.7,
"target": 0.87,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.27,
"target": 0.95,
"change": 0.68
},
"mutagenicity"... | 0 | train | seen | COc1ccc(CNC(=O)N2CCCC(O)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:a2bc5e4950c89360 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)CC(C[NH+](C)C)NC(=O)NC1CCC([NH+](C)C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC(C)CC(C[NH+](C)C)NC(=O)NC1CCCC1 </SMILES> | {"source_smiles": "CC(C)CC(C[NH+](C)C)NC(=O)NC1CCC([NH+](C)C)C1", "properties": {"plogp": {"source": -5.0, "target": -1.76, "change": 3.24}, "qed": {"source": 0.47, "target": 0.65, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.39, "target": 0.71, "change": 0.32}, "mutag... | bbbp+plogp+qed | CC(C)CC(C[NH+](C)C)NC(=O)NC1CCC([NH+](C)C)C1 | CC(C)CC(C[NH+](C)C)NC(=O)NC1CCCC1 | {
"plogp": {
"source": -5,
"target": -1.76,
"change": 3.24
},
"qed": {
"source": 0.47,
"target": 0.65,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.39,
"target": 0.71,
"change": 0.32
},
"mutagenicity":... | 0 | train | seen | CC(C)CC(C[NH+](C)C)NC(=O)NC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:c757608d1715cabe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)NC2CC(=O)N(c3cccc(F)c3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> Cc1ccc(C)c(NC(=O)NC2CC(=O)N(c3cccc(F)c3)C2)c1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)NC2CC(=O)N(c3cccc(F)c3)C2)cc1", "properties": {"plogp": {"source": 0.02, "target": 1.48, "change": 1.46}, "qed": {"source": 0.73, "target": 0.9, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.97, "change": 0.25}, "mut... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)NC2CC(=O)N(c3cccc(F)c3)C2)cc1 | Cc1ccc(C)c(NC(=O)NC2CC(=O)N(c3cccc(F)c3)C2)c1 | {
"plogp": {
"source": 0.02,
"target": 1.48,
"change": 1.46
},
"qed": {
"source": 0.73,
"target": 0.9,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.97,
"change": 0.25
},
"mutagenicity": {
... | 1 | train | seen | Cc1ccc(C)c(NC(=O)NC2CC(=O)N(c3cccc(F)c3)C2)c1 | bbbp+plogp+qed |
mumoinstruct:train:400980ca0af5b980 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1OC(=O)N2c3ccc(-c4cncc(N5CCOC5=O)c4)cc3OCC12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC(=O)NCC1OC(=O)N2c3ccc(-c4ccccc4)cc3OCC12 </SMILES> | {"source_smiles": "CC(=O)NCC1OC(=O)N2c3ccc(-c4cncc(N5CCOC5=O)c4)cc3OCC12", "properties": {"plogp": {"source": -0.97, "target": 0.13, "change": 1.1}, "qed": {"source": 0.8, "target": 0.93, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.91, "change": 0.33}, "m... | bbbp+plogp+qed | CC(=O)NCC1OC(=O)N2c3ccc(-c4cncc(N5CCOC5=O)c4)cc3OCC12 | CC(=O)NCC1OC(=O)N2c3ccc(-c4ccccc4)cc3OCC12 | {
"plogp": {
"source": -0.97,
"target": 0.13,
"change": 1.1
},
"qed": {
"source": 0.8,
"target": 0.93,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.91,
"change": 0.33
},
"mutagenicity": {
... | 0 | train | seen | CC(=O)NCC1OC(=O)N2c3ccc(-c4ccccc4)cc3OCC12 | bbbp+plogp+qed |
mumoinstruct:train:4c09ae2ab442971c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC(C(=O)O)c1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> O=C(Nc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 </SMILES> | {"source_smiles": "O=C(NC(C(=O)O)c1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1", "properties": {"plogp": {"source": 0.09, "target": 1.47, "change": 1.38}, "qed": {"source": 0.75, "target": 0.92, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.31, "target": 0.91, "change": 0.6}, "muta... | bbbp+plogp+qed | O=C(NC(C(=O)O)c1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | O=C(Nc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | {
"plogp": {
"source": 0.09,
"target": 1.47,
"change": 1.38
},
"qed": {
"source": 0.75,
"target": 0.92,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.31,
"target": 0.91,
"change": 0.6
},
"mutagenicity": {
... | 4 | train | seen | O=C(Nc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:09bfffabc5871e15 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCc2cc(C(=O)O)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CS(=O)(=O)N1CCc2cc(C(=O)NCc3ccccc3)ccc21 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCc2cc(C(=O)O)ccc21", "properties": {"plogp": {"source": 0.18, "target": 1.21, "change": 1.03}, "qed": {"source": 0.83, "target": 0.93, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.96, "change": 0.26}, "mutagenicity": {"source"... | bbbp+plogp+qed | CS(=O)(=O)N1CCc2cc(C(=O)O)ccc21 | CS(=O)(=O)N1CCc2cc(C(=O)NCc3ccccc3)ccc21 | {
"plogp": {
"source": 0.18,
"target": 1.21,
"change": 1.03
},
"qed": {
"source": 0.83,
"target": 0.93,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.96,
"change": 0.26
},
"mutagenicity": {
"... | 4 | train | seen | CS(=O)(=O)N1CCc2cc(C(=O)NCc3ccccc3)ccc21 | bbbp+plogp+qed |
mumoinstruct:train:b73251104f18576f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CN1CCN(c2ccnc3sc(C(N)=O)c(N)c23)CC1 </SMILES> | {"source_smiles": "N#Cc1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)cc1", "properties": {"plogp": {"source": -2.59, "target": -0.3, "change": 2.29}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.05, "change": 0.04}, "bbbp": {"source": 0.72, "target": 0.94, "change": 0.22}, "m... | bbbp+plogp+qed | N#Cc1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)cc1 | CN1CCN(c2ccnc3sc(C(N)=O)c(N)c23)CC1 | {
"plogp": {
"source": -2.59,
"target": -0.3,
"change": 2.29
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.05,
"change": 0.04
},
"bbbp": {
"source": 0.72,
"target": 0.94,
"change": 0.22
},
"mutagenici... | 5 | train | seen | CN1CCN(c2ccnc3sc(C(N)=O)c(N)c23)CC1 | bbbp+plogp+qed |
mumoinstruct:train:86e3dc595644efcc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)CNC(=O)C1NC(C2=CC3N=CC=C3C=C2)=NO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> O=C(NC1CCCC1)C1NC(C2=CC3N=CC=C3C=C2)=NO1 </SMILES> | {"source_smiles": "CC(O)CNC(=O)C1NC(C2=CC3N=CC=C3C=C2)=NO1", "properties": {"plogp": {"source": -4.21, "target": -2.62, "change": 1.59}, "qed": {"source": 0.66, "target": 0.82, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.9, "change": 0.2}, "mutagenicity": ... | bbbp+plogp+qed | CC(O)CNC(=O)C1NC(C2=CC3N=CC=C3C=C2)=NO1 | O=C(NC1CCCC1)C1NC(C2=CC3N=CC=C3C=C2)=NO1 | {
"plogp": {
"source": -4.21,
"target": -2.62,
"change": 1.59
},
"qed": {
"source": 0.66,
"target": 0.82,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.9,
"change": 0.2
},
"mutagenicity": {
... | 2 | train | seen | O=C(NC1CCCC1)C1NC(C2=CC3N=CC=C3C=C2)=NO1 | bbbp+plogp+qed |
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