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:8fbb678d40b80c95 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N(C)C3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.32, "target": 0.94, "change": 1.26}, "qed": {"source": 0.47, "target": 0.59, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.23, "change": 0.21}, "bbbp": {"source": 0.49, "target": 0.82, "chan... | bbbp+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N(C)C3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.32,
"target": 0.94,
"change": 1.26
},
"qed": {
"source": 0.47,
"target": 0.59,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0.23,
"change": 0.21
},
"bbbp": {
"source": 0.49,
"target": 0.82,
"change": 0.33
},
"mutagenici... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N(C)C3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:64930a96bf9a8f97 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)=CC(=O)NCc1ccc(C(=O)NCC2CCCC(O)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CC(C)=CC(=O)NCc1ccc(C(=O)N(C)CC2CCC2)cc1 </SMILES> | {"source_smiles": "CC(C)=CC(=O)NCc1ccc(C(=O)NCC2CCCC(O)C2)cc1", "properties": {"plogp": {"source": 0.37, "target": 1.71, "change": 1.34}, "qed": {"source": 0.69, "target": 0.82, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.95, "change": 0.3}, "mutagenicity... | bbbp+plogp+qed | CC(C)=CC(=O)NCc1ccc(C(=O)NCC2CCCC(O)C2)cc1 | CC(C)=CC(=O)NCc1ccc(C(=O)N(C)CC2CCC2)cc1 | {
"plogp": {
"source": 0.37,
"target": 1.71,
"change": 1.34
},
"qed": {
"source": 0.69,
"target": 0.82,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.95,
"change": 0.3
},
"mutagenicity": {
... | 0 | train | seen | CC(C)=CC(=O)NCc1ccc(C(=O)N(C)CC2CCC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:a2e6681a652cff55 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Cl)c1nc2cnccc2n1CCCC[NH+](C)C(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CC(Cl)c1nc2cnccc2n1CCCN1CCOCC1 </SMILES> | {"source_smiles": "CC(Cl)c1nc2cnccc2n1CCCC[NH+](C)C(C)C", "properties": {"plogp": {"source": -1.22, "target": 0.39, "change": 1.61}, "qed": {"source": 0.63, "target": 0.8, "change": 0.17}, "drd2": {"source": 0.04, "target": 0.04, "change": 0.0}, "bbbp": {"source": 0.52, "target": 0.94, "change": 0.42}, "mutagenicity": ... | bbbp+plogp+qed | CC(Cl)c1nc2cnccc2n1CCCC[NH+](C)C(C)C | CC(Cl)c1nc2cnccc2n1CCCN1CCOCC1 | {
"plogp": {
"source": -1.22,
"target": 0.39,
"change": 1.61
},
"qed": {
"source": 0.63,
"target": 0.8,
"change": 0.17
},
"drd2": {
"source": 0.04,
"target": 0.04,
"change": 0
},
"bbbp": {
"source": 0.52,
"target": 0.94,
"change": 0.42
},
"mutagenicity":... | 0 | train | seen | CC(Cl)c1nc2cnccc2n1CCCN1CCOCC1 | bbbp+plogp+qed |
mumoinstruct:train:b3815cbe62b1f7ca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1C(O)C(O)C2O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CNC1CCC2C3CCc4cc(O)ccc4C3CCC12C </SMILES> | {"source_smiles": "CC12CCC3c4ccc(O)cc4CCC3C1C(O)C(O)C2O", "properties": {"plogp": {"source": -1.76, "target": 0.26, "change": 2.02}, "qed": {"source": 0.59, "target": 0.82, "change": 0.23}, "drd2": {"source": 0.09, "target": 0.39, "change": 0.3}, "bbbp": {"source": 0.45, "target": 0.89, "change": 0.44}, "mutagenicity":... | bbbp+plogp+qed | CC12CCC3c4ccc(O)cc4CCC3C1C(O)C(O)C2O | CNC1CCC2C3CCc4cc(O)ccc4C3CCC12C | {
"plogp": {
"source": -1.76,
"target": 0.26,
"change": 2.02
},
"qed": {
"source": 0.59,
"target": 0.82,
"change": 0.23
},
"drd2": {
"source": 0.09,
"target": 0.39,
"change": 0.3
},
"bbbp": {
"source": 0.45,
"target": 0.89,
"change": 0.44
},
"mutagenicit... | 1 | train | seen | CNC1CCC2C3CCc4cc(O)ccc4C3CCC12C | bbbp+plogp+qed |
mumoinstruct:train:08aa25958c003c77 | 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(F)cc2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> O=C(Nc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(F)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)cn1", "properties": {"plogp": {"source": -0.3, "target": 2.17, "change": 2.47}, "qed": {"source": 0.7, "target": 0.91, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.43, "target": 0.63, "change": 0.2}, "mutageni... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)cn1 | O=C(Nc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(F)cc1 | {
"plogp": {
"source": -0.3,
"target": 2.17,
"change": 2.47
},
"qed": {
"source": 0.7,
"target": 0.91,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.43,
"target": 0.63,
"change": 0.2
},
"mutagenicity": {
"... | 5 | train | seen | O=C(Nc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:8cd0df3a5a83beab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)CCC(=O)Nc1ccc(CS(N)(=O)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CC(C)(C)CC(=O)Nc1ccc(CS(N)(=O)=O)cc1 </SMILES> | {"source_smiles": "CC(O)CCC(=O)Nc1ccc(CS(N)(=O)=O)cc1", "properties": {"plogp": {"source": -0.45, "target": 0.99, "change": 1.44}, "qed": {"source": 0.71, "target": 0.88, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.89, "change": 0.29}, "mutagenicity": {"so... | bbbp+plogp+qed | CC(O)CCC(=O)Nc1ccc(CS(N)(=O)=O)cc1 | CC(C)(C)CC(=O)Nc1ccc(CS(N)(=O)=O)cc1 | {
"plogp": {
"source": -0.45,
"target": 0.99,
"change": 1.44
},
"qed": {
"source": 0.71,
"target": 0.88,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.89,
"change": 0.29
},
"mutagenicity": {
... | 0 | train | seen | CC(C)(C)CC(=O)Nc1ccc(CS(N)(=O)=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:40919f07684a8ef8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC1CCCC[NH+]1Cc1cccc(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> CC(C)OCCC1CCCC[NH+]1Cc1cccc(O)c1 </SMILES> | {"source_smiles": "OCC1CCCC[NH+]1Cc1cccc(O)c1", "properties": {"plogp": {"source": -3.07, "target": -1.62, "change": 1.45}, "qed": {"source": 0.69, "target": 0.84, "change": 0.15}, "drd2": {"source": 0.16, "target": 0.02, "change": -0.14}, "bbbp": {"source": 0.22, "target": 0.67, "change": 0.45}, "mutagenicity": {"sour... | bbbp+plogp+qed | OCC1CCCC[NH+]1Cc1cccc(O)c1 | CC(C)OCCC1CCCC[NH+]1Cc1cccc(O)c1 | {
"plogp": {
"source": -3.07,
"target": -1.62,
"change": 1.45
},
"qed": {
"source": 0.69,
"target": 0.84,
"change": 0.15
},
"drd2": {
"source": 0.16,
"target": 0.02,
"change": -0.14
},
"bbbp": {
"source": 0.22,
"target": 0.67,
"change": 0.45
},
"mutageni... | 2 | train | seen | CC(C)OCCC1CCCC[NH+]1Cc1cccc(O)c1 | bbbp+plogp+qed |
mumoinstruct:train:47928562214078a2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)CC[NH+]1CCN(C(=O)NCC2CCN(c3cc[nH+]cc3)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC1CCN(C(=O)NCC2CCN(c3cc[nH+]cc3)CC2)CC1 </SMILES> | {"source_smiles": "CC(C)CC[NH+]1CCN(C(=O)NCC2CCN(c3cc[nH+]cc3)CC2)CC1", "properties": {"plogp": {"source": -2.48, "target": -0.15, "change": 2.33}, "qed": {"source": 0.77, "target": 0.93, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.44, "target": 0.95, "change": 0.51}, ... | bbbp+plogp+qed | CC(C)CC[NH+]1CCN(C(=O)NCC2CCN(c3cc[nH+]cc3)CC2)CC1 | CC1CCN(C(=O)NCC2CCN(c3cc[nH+]cc3)CC2)CC1 | {
"plogp": {
"source": -2.48,
"target": -0.15,
"change": 2.33
},
"qed": {
"source": 0.77,
"target": 0.93,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.44,
"target": 0.95,
"change": 0.51
},
"mutagenicity... | 0 | train | seen | CC1CCN(C(=O)NCC2CCN(c3cc[nH+]cc3)CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:b45f83ebe3f36490 | 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> Oc1ccc2c3c1OC1c4[nH]ccc4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -27.13, "change": 1.9}, "qed": {"source": 0.25, "target": 0.77, "change": 0.52}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"source": ... | bbbp+plogp+qed | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]ccc4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.03,
"target": -27.13,
"change": 1.9
},
"qed": {
"source": 0.25,
"target": 0.77,
"change": 0.52
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.62,
"target": 0.96,
"change": 0.34
},
"mutageni... | 5 | train | seen | Oc1ccc2c3c1OC1c4[nH]ccc4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+plogp+qed |
mumoinstruct:train:47ad8cdf5011dfda | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccncc1NC(=O)NC(C)c1ccc(-n2ccnn2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> Cc1ccc(C(C)NC(=O)Nc2cnccc2C)cc1 </SMILES> | {"source_smiles": "Cc1ccncc1NC(=O)NC(C)c1ccc(-n2ccnn2)cc1", "properties": {"plogp": {"source": 0.76, "target": 1.85, "change": 1.09}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.87, "change": 0.3}, "mutagenicity": {... | bbbp+plogp+qed | Cc1ccncc1NC(=O)NC(C)c1ccc(-n2ccnn2)cc1 | Cc1ccc(C(C)NC(=O)Nc2cnccc2C)cc1 | {
"plogp": {
"source": 0.76,
"target": 1.85,
"change": 1.09
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.87,
"change": 0.3
},
"mutagenicity": {
... | 2 | train | seen | Cc1ccc(C(C)NC(=O)Nc2cnccc2C)cc1 | bbbp+plogp+qed |
mumoinstruct:train:2f6eae858ae5312a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(CCN)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CN1CCC(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC1 </SMILES> | {"source_smiles": "Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(CCN)CC1", "properties": {"plogp": {"source": -3.37, "target": 1.05, "change": 4.42}, "qed": {"source": 0.5, "target": 0.66, "change": 0.16}, "drd2": {"source": 0.33, "target": 0.11, "change": -0.22}, "bbbp": {"source": 0.69, "target": 0.9, "change": 0.21}... | bbbp+plogp+qed | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(CCN)CC1 | CN1CCC(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC1 | {
"plogp": {
"source": -3.37,
"target": 1.05,
"change": 4.42
},
"qed": {
"source": 0.5,
"target": 0.66,
"change": 0.16
},
"drd2": {
"source": 0.33,
"target": 0.11,
"change": -0.22
},
"bbbp": {
"source": 0.69,
"target": 0.9,
"change": 0.21
},
"mutagenicit... | 5 | train | seen | CN1CCC(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC1 | bbbp+plogp+qed |
mumoinstruct:train:f3f6ef203cd4108d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)C(CNC(=O)N1CCC[NH+](C(C)C)CC1)c1ccsc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(CNC(=O)N1CCC[NH+](C(C)C)CC1)c1ccsc1 </SMILES> | {"source_smiles": "CC[NH+](CC)C(CNC(=O)N1CCC[NH+](C(C)C)CC1)c1ccsc1", "properties": {"plogp": {"source": -7.32, "target": -5.52, "change": 1.8}, "qed": {"source": 0.64, "target": 0.87, "change": 0.23}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.44, "target": 0.74, "change": 0.3}, "mut... | bbbp+plogp+qed | CC[NH+](CC)C(CNC(=O)N1CCC[NH+](C(C)C)CC1)c1ccsc1 | CC(CNC(=O)N1CCC[NH+](C(C)C)CC1)c1ccsc1 | {
"plogp": {
"source": -7.32,
"target": -5.52,
"change": 1.8
},
"qed": {
"source": 0.64,
"target": 0.87,
"change": 0.23
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.44,
"target": 0.74,
"change": 0.3
},
"mutagenicity":... | 2 | train | seen | CC(CNC(=O)N1CCC[NH+](C(C)C)CC1)c1ccsc1 | bbbp+plogp+qed |
mumoinstruct:train:5604ba231dbf665a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC[NH+]1CCCC1)C1CCC[NH+](C2CCN(Cc3ccncc3)CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=C(C1CCC[NH+](C2CCN(Cc3ccncc3)CC2)C1)N1CCC(F)CC1 </SMILES> | {"source_smiles": "O=C(NCC[NH+]1CCCC1)C1CCC[NH+](C2CCN(Cc3ccncc3)CC2)C1", "properties": {"plogp": {"source": -4.48, "target": -1.97, "change": 2.51}, "qed": {"source": 0.56, "target": 0.84, "change": 0.28}, "drd2": {"source": 0.07, "target": 0.19, "change": 0.12}, "bbbp": {"source": 0.12, "target": 0.64, "change": 0.52... | bbbp+plogp+qed | O=C(NCC[NH+]1CCCC1)C1CCC[NH+](C2CCN(Cc3ccncc3)CC2)C1 | O=C(C1CCC[NH+](C2CCN(Cc3ccncc3)CC2)C1)N1CCC(F)CC1 | {
"plogp": {
"source": -4.48,
"target": -1.97,
"change": 2.51
},
"qed": {
"source": 0.56,
"target": 0.84,
"change": 0.28
},
"drd2": {
"source": 0.07,
"target": 0.19,
"change": 0.12
},
"bbbp": {
"source": 0.12,
"target": 0.64,
"change": 0.52
},
"mutagenic... | 5 | train | seen | O=C(C1CCC[NH+](C2CCN(Cc3ccncc3)CC2)C1)N1CCC(F)CC1 | bbbp+plogp+qed |
mumoinstruct:train:5b5cde59c0d5b303 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1ccco1)C(=O)NCC(c1ccco1)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> O=C(NCC(c1ccco1)N1CCOCC1)c1ccccc1 </SMILES> | {"source_smiles": "O=C(NCc1ccco1)C(=O)NCC(c1ccco1)N1CCOCC1", "properties": {"plogp": {"source": -0.82, "target": 0.67, "change": 1.49}, "qed": {"source": 0.75, "target": 0.92, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.95, "change": 0.29}, "mutagenicity"... | bbbp+plogp+qed | O=C(NCc1ccco1)C(=O)NCC(c1ccco1)N1CCOCC1 | O=C(NCC(c1ccco1)N1CCOCC1)c1ccccc1 | {
"plogp": {
"source": -0.82,
"target": 0.67,
"change": 1.49
},
"qed": {
"source": 0.75,
"target": 0.92,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.95,
"change": 0.29
},
"mutagenicity": {
... | 4 | train | seen | O=C(NCC(c1ccco1)N1CCOCC1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:f2a10ff4948934e4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)Nc1cccc(C(=O)O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> CCOC(=O)Nc1cccc(C(=O)Nc2ccc(F)cc2)c1 </SMILES> | {"source_smiles": "CCOC(=O)Nc1cccc(C(=O)O)c1", "properties": {"plogp": {"source": 1.6, "target": 2.75, "change": 1.15}, "qed": {"source": 0.8, "target": 0.91, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.93, "change": 0.21}, "mutagenicity": {"source": 0.09... | bbbp+plogp+qed | CCOC(=O)Nc1cccc(C(=O)O)c1 | CCOC(=O)Nc1cccc(C(=O)Nc2ccc(F)cc2)c1 | {
"plogp": {
"source": 1.6,
"target": 2.75,
"change": 1.15
},
"qed": {
"source": 0.8,
"target": 0.91,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.93,
"change": 0.21
},
"mutagenicity": {
"... | 5 | train | seen | CCOC(=O)Nc1cccc(C(=O)Nc2ccc(F)cc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:7e56664c8ad62a59 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CCC(C)(O)C4)n3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(C(F)(F)F)n3)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CCC(C)(O)C4)n3)C2)cc1", "properties": {"plogp": {"source": -0.61, "target": 0.58, "change": 1.19}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.44, "target": 0.89, "change": 0.... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CCC(C)(O)C4)n3)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(C(F)(F)F)n3)C2)cc1 | {
"plogp": {
"source": -0.61,
"target": 0.58,
"change": 1.19
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.44,
"target": 0.89,
"change": 0.45
},
"mutagenic... | 5 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(C(F)(F)F)n3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:6b4a7edac286bd58 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]C1CCC([NH2+]CCC(=O)N2CCCC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CC(C)(C)C1CCC([NH2+]CCC(=O)N2CCCC2)CC1 </SMILES> | {"source_smiles": "[NH3+]C1CCC([NH2+]CCC(=O)N2CCCC2)CC1", "properties": {"plogp": {"source": -3.57, "target": -0.39, "change": 3.18}, "qed": {"source": 0.66, "target": 0.84, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.63, "target": 0.9, "change": 0.27}, "mutagenicity": {... | bbbp+plogp+qed | [NH3+]C1CCC([NH2+]CCC(=O)N2CCCC2)CC1 | CC(C)(C)C1CCC([NH2+]CCC(=O)N2CCCC2)CC1 | {
"plogp": {
"source": -3.57,
"target": -0.39,
"change": 3.18
},
"qed": {
"source": 0.66,
"target": 0.84,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.63,
"target": 0.9,
"change": 0.27
},
"mutagenicity": {
... | 4 | train | seen | CC(C)(C)C1CCC([NH2+]CCC(=O)N2CCCC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:1e7de78de876adec | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCN1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1ccc(C(=O)NCCN2CCOCC2)cc1Cl </SMILES> | {"source_smiles": "O=C(NCCN1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1", "properties": {"plogp": {"source": -0.18, "target": 1.15, "change": 1.33}, "qed": {"source": 0.72, "target": 0.91, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.63, "target": 0.97, "change": 0.34}, "mutag... | bbbp+plogp+qed | O=C(NCCN1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 | Cc1ccc(C(=O)NCCN2CCOCC2)cc1Cl | {
"plogp": {
"source": -0.18,
"target": 1.15,
"change": 1.33
},
"qed": {
"source": 0.72,
"target": 0.91,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.63,
"target": 0.97,
"change": 0.34
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(C(=O)NCCN2CCOCC2)cc1Cl | bbbp+plogp+qed |
mumoinstruct:train:886810eed8f822e4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nn(C)c(Cl)c1C(=O)NCC(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> Cc1cccc(C)c1NC(=O)CNC(=O)c1c(C)nn(C)c1Cl </SMILES> | {"source_smiles": "Cc1nn(C)c(Cl)c1C(=O)NCC(=O)O", "properties": {"plogp": {"source": -0.38, "target": 1.23, "change": 1.61}, "qed": {"source": 0.78, "target": 0.9, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.92, "change": 0.2}, "mutagenicity": {"source": ... | bbbp+plogp+qed | Cc1nn(C)c(Cl)c1C(=O)NCC(=O)O | Cc1cccc(C)c1NC(=O)CNC(=O)c1c(C)nn(C)c1Cl | {
"plogp": {
"source": -0.38,
"target": 1.23,
"change": 1.61
},
"qed": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.92,
"change": 0.2
},
"mutagenicity": {
... | 5 | train | seen | Cc1cccc(C)c1NC(=O)CNC(=O)c1c(C)nn(C)c1Cl | bbbp+plogp+qed |
mumoinstruct:train:30f24be56562bd9d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC1CN(CCc2ccccc2)CCC1(C)c1cccc(O)c1 </SMILES> | {"source_smiles": "CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1", "properties": {"plogp": {"source": -0.51, "target": 1.67, "change": 2.18}, "qed": {"source": 0.73, "target": 0.91, "change": 0.18}, "drd2": {"source": 0.07, "target": 0.38, "change": 0.31}, "bbbp": {"source": 0.71, "target": 0.97, "change": 0.26}, "mutagenic... | bbbp+plogp+qed | CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1 | CC1CN(CCc2ccccc2)CCC1(C)c1cccc(O)c1 | {
"plogp": {
"source": -0.51,
"target": 1.67,
"change": 2.18
},
"qed": {
"source": 0.73,
"target": 0.91,
"change": 0.18
},
"drd2": {
"source": 0.07,
"target": 0.38,
"change": 0.31
},
"bbbp": {
"source": 0.71,
"target": 0.97,
"change": 0.26
},
"mutagenici... | 2 | train | seen | CC1CN(CCc2ccccc2)CCC1(C)c1cccc(O)c1 | bbbp+plogp+qed |
mumoinstruct:train:3cc6233cfe8c267f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(NCCNS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> O=S(=O)(NCCc1ccccc1)c1ccc(F)cc1 </SMILES> | {"source_smiles": "O=S(=O)(NCCNS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1", "properties": {"plogp": {"source": 0.79, "target": 1.93, "change": 1.14}, "qed": {"source": 0.71, "target": 0.91, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.58, "target": 0.93, "change": 0.35}, "mutagen... | bbbp+plogp+qed | O=S(=O)(NCCNS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1 | O=S(=O)(NCCc1ccccc1)c1ccc(F)cc1 | {
"plogp": {
"source": 0.79,
"target": 1.93,
"change": 1.14
},
"qed": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.58,
"target": 0.93,
"change": 0.35
},
"mutagenicity":... | 4 | train | seen | O=S(=O)(NCCc1ccccc1)c1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:300554bdee1421d2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(C)OC(=O)C1CCC[NH+](C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CC(=O)NCC(C)OC(=O)C1CCCC(C)C1 </SMILES> | {"source_smiles": "CC(=O)NCC(C)OC(=O)C1CCC[NH+](C)C1", "properties": {"plogp": {"source": -4.2, "target": -0.46, "change": 3.74}, "qed": {"source": 0.62, "target": 0.76, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.37, "target": 0.98, "change": 0.61}, "mutagenicity": {"so... | bbbp+plogp+qed | CC(=O)NCC(C)OC(=O)C1CCC[NH+](C)C1 | CC(=O)NCC(C)OC(=O)C1CCCC(C)C1 | {
"plogp": {
"source": -4.2,
"target": -0.46,
"change": 3.74
},
"qed": {
"source": 0.62,
"target": 0.76,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.37,
"target": 0.98,
"change": 0.61
},
"mutagenicity": {
... | 0 | train | seen | CC(=O)NCC(C)OC(=O)C1CCCC(C)C1 | bbbp+plogp+qed |
mumoinstruct:train:5e52906c31686c38 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1cccc(OCC(O)C[NH2+]C2COC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> OC(C[NH2+]C1COC1)COc1cccc(-c2ccccc2Cl)c1 </SMILES> | {"source_smiles": "N#Cc1cccc(OCC(O)C[NH2+]C2COC2)c1", "properties": {"plogp": {"source": -2.98, "target": -0.76, "change": 2.22}, "qed": {"source": 0.7, "target": 0.81, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.2, "target": 0.45, "change": 0.25}, "mutagenicity": {"sour... | bbbp+plogp+qed | N#Cc1cccc(OCC(O)C[NH2+]C2COC2)c1 | OC(C[NH2+]C1COC1)COc1cccc(-c2ccccc2Cl)c1 | {
"plogp": {
"source": -2.98,
"target": -0.76,
"change": 2.22
},
"qed": {
"source": 0.7,
"target": 0.81,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.2,
"target": 0.45,
"change": 0.25
},
"mutagenicity": {
... | 4 | train | seen | OC(C[NH2+]C1COC1)COc1cccc(-c2ccccc2Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:f38540e15d0f2a2a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC1=C(NCCO)C(=O)c2ccccc2C1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CC(=O)NC1=C(NCC(C)C)C(=O)c2ccccc2C1=O </SMILES> | {"source_smiles": "CC(=O)NC1=C(NCCO)C(=O)c2ccccc2C1=O", "properties": {"plogp": {"source": -0.76, "target": 0.4, "change": 1.16}, "qed": {"source": 0.72, "target": 0.88, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.46, "target": 0.77, "change": 0.31}, "mutagenicity": {"so... | bbbp+plogp+qed | CC(=O)NC1=C(NCCO)C(=O)c2ccccc2C1=O | CC(=O)NC1=C(NCC(C)C)C(=O)c2ccccc2C1=O | {
"plogp": {
"source": -0.76,
"target": 0.4,
"change": 1.16
},
"qed": {
"source": 0.72,
"target": 0.88,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.46,
"target": 0.77,
"change": 0.31
},
"mutagenicity": {
... | 2 | train | seen | CC(=O)NC1=C(NCC(C)C)C(=O)c2ccccc2C1=O | bbbp+plogp+qed |
mumoinstruct:train:8eaabb37c38fe4ee | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> COc1cccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1 </SMILES> | {"source_smiles": "COc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)c1", "properties": {"plogp": {"source": -3.26, "target": 1.34, "change": 4.6}, "qed": {"source": 0.71, "target": 0.9, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.41, "target": 0.73, "change": 0.32}, "muta... | bbbp+plogp+qed | COc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)c1 | COc1cccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1 | {
"plogp": {
"source": -3.26,
"target": 1.34,
"change": 4.6
},
"qed": {
"source": 0.71,
"target": 0.9,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.41,
"target": 0.73,
"change": 0.32
},
"mutagenicity": {
... | 5 | train | seen | COc1cccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1 | bbbp+plogp+qed |
mumoinstruct:train:801177dccf8c3186 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)Nc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCCc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1 </SMILES> | {"source_smiles": "CS(=O)(=O)Nc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1", "properties": {"plogp": {"source": -0.26, "target": 0.99, "change": 1.25}, "qed": {"source": 0.68, "target": 0.79, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.5, "change": 0.49}, "bbbp": {"source": 0.47, "target": 0.83, "change": 0.36}, "muta... | bbbp+plogp+qed | CS(=O)(=O)Nc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1 | CCCc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1 | {
"plogp": {
"source": -0.26,
"target": 0.99,
"change": 1.25
},
"qed": {
"source": 0.68,
"target": 0.79,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.5,
"change": 0.49
},
"bbbp": {
"source": 0.47,
"target": 0.83,
"change": 0.36
},
"mutagenicit... | 0 | train | seen | CCCc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:c2c05887e85cd658 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)Cc1cccc(CNC(=O)CC2CCS(=O)(=O)C2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CN(C)c1ccc(CNC(=O)CC2CCS(=O)(=O)C2)cc1F </SMILES> | {"source_smiles": "C[NH+](C)Cc1cccc(CNC(=O)CC2CCS(=O)(=O)C2)c1", "properties": {"plogp": {"source": -2.32, "target": -0.34, "change": 1.98}, "qed": {"source": 0.76, "target": 0.89, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.96, "change": 0.57}, "mutageni... | bbbp+plogp+qed | C[NH+](C)Cc1cccc(CNC(=O)CC2CCS(=O)(=O)C2)c1 | CN(C)c1ccc(CNC(=O)CC2CCS(=O)(=O)C2)cc1F | {
"plogp": {
"source": -2.32,
"target": -0.34,
"change": 1.98
},
"qed": {
"source": 0.76,
"target": 0.89,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.96,
"change": 0.57
},
"mutagenicity": {
... | 5 | train | seen | CN(C)c1ccc(CNC(=O)CC2CCS(=O)(=O)C2)cc1F | bbbp+plogp+qed |
mumoinstruct:train:51b967aadca52228 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (pen... | <SMILES> Oc1ccc2c3c1OC1c4c(c5ccccc5n4CCCF)CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.47, "target": -25.64, "change": 2.83}, "qed": {"source": 0.3, "target": 0.58, "change": 0.28}, "drd2": {"source": 0.04, "target": 0.85, "change": 0.81}, "bbbp": {"source": 0.... | bbbp+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4c(c5ccccc5n4CCCF)CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.47,
"target": -25.64,
"change": 2.83
},
"qed": {
"source": 0.3,
"target": 0.58,
"change": 0.28
},
"drd2": {
"source": 0.04,
"target": 0.85,
"change": 0.81
},
"bbbp": {
"source": 0.64,
"target": 0.99,
"change": 0.35
},
"mutageni... | 1 | train | seen | Oc1ccc2c3c1OC1c4c(c5ccccc5n4CCCF)CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+plogp+qed |
mumoinstruct:train:46bf2545b9254837 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)OC(=O)NC1CCC([NH2+]CCO)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CC(C)(C)OC(=O)NC1CCC([NH2+]CC2CCCCO2)C1 </SMILES> | {"source_smiles": "CC(C)(C)OC(=O)NC1CCC([NH2+]CCO)C1", "properties": {"plogp": {"source": -3.07, "target": -1.89, "change": 1.18}, "qed": {"source": 0.65, "target": 0.83, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.9, "change": 0.25}, "mutagenicity": {"so... | bbbp+plogp+qed | CC(C)(C)OC(=O)NC1CCC([NH2+]CCO)C1 | CC(C)(C)OC(=O)NC1CCC([NH2+]CC2CCCCO2)C1 | {
"plogp": {
"source": -3.07,
"target": -1.89,
"change": 1.18
},
"qed": {
"source": 0.65,
"target": 0.83,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.9,
"change": 0.25
},
"mutagenicity": {
... | 0 | train | seen | CC(C)(C)OC(=O)NC1CCC([NH2+]CC2CCCCO2)C1 | bbbp+plogp+qed |
mumoinstruct:train:30e59acc570ff3bf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCN1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "O=C(NCCN1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1", "properties": {"plogp": {"source": -0.18, "target": 1.11, "change": 1.29}, "qed": {"source": 0.72, "target": 0.9, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.63, "target": 0.96, "change": 0.33}, "mutage... | bbbp+plogp+qed | O=C(NCCN1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 | O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 | {
"plogp": {
"source": -0.18,
"target": 1.11,
"change": 1.29
},
"qed": {
"source": 0.72,
"target": 0.9,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.63,
"target": 0.96,
"change": 0.33
},
"mutagenicity": {
... | 4 | train | seen | O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:5afb8544b305a707 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]C1C=CC(C(=O)NCC(O)C(=O)[O-])C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> [NH3+]C1C=CC(C(=O)NCC(O)C(=O)Nc2ccccc2)C1 </SMILES> | {"source_smiles": "[NH3+]C1C=CC(C(=O)NCC(O)C(=O)[O-])C1", "properties": {"plogp": {"source": -6.65, "target": -3.1, "change": 3.55}, "qed": {"source": 0.42, "target": 0.54, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.24, "target": 0.67, "change": 0.43}, "mutagenicity": {... | bbbp+plogp+qed | [NH3+]C1C=CC(C(=O)NCC(O)C(=O)[O-])C1 | [NH3+]C1C=CC(C(=O)NCC(O)C(=O)Nc2ccccc2)C1 | {
"plogp": {
"source": -6.65,
"target": -3.1,
"change": 3.55
},
"qed": {
"source": 0.42,
"target": 0.54,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.24,
"target": 0.67,
"change": 0.43
},
"mutagenicity": {
... | 4 | train | seen | [NH3+]C1C=CC(C(=O)NCC(O)C(=O)Nc2ccccc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:f10af743948a2c9f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cnnc1SCC(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> Cn1cnnc1SCC(=O)Nc1ccc(C#N)cc1 </SMILES> | {"source_smiles": "Cn1cnnc1SCC(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "properties": {"plogp": {"source": -1.78, "target": 0.62, "change": 2.4}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.21, "target": 0.86, "change": 0.65}, "mutagenicity... | bbbp+plogp+qed | Cn1cnnc1SCC(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1 | Cn1cnnc1SCC(=O)Nc1ccc(C#N)cc1 | {
"plogp": {
"source": -1.78,
"target": 0.62,
"change": 2.4
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.21,
"target": 0.86,
"change": 0.65
},
"mutagenicity": {
... | 5 | train | seen | Cn1cnnc1SCC(=O)Nc1ccc(C#N)cc1 | bbbp+plogp+qed |
mumoinstruct:train:ab2cb90aeaf8bdf8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CC(=O)NCC[NH+](C)C)S(=O)(=O)c1cc(Cl)ccc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CN(CC(=O)NCc1ccncc1)S(=O)(=O)c1cc(Cl)ccc1Cl </SMILES> | {"source_smiles": "CN(CC(=O)NCC[NH+](C)C)S(=O)(=O)c1cc(Cl)ccc1Cl", "properties": {"plogp": {"source": -1.69, "target": 1.22, "change": 2.91}, "qed": {"source": 0.7, "target": 0.82, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.23, "target": 0.61, "change": 0.38}, "mutageni... | bbbp+plogp+qed | CN(CC(=O)NCC[NH+](C)C)S(=O)(=O)c1cc(Cl)ccc1Cl | CN(CC(=O)NCc1ccncc1)S(=O)(=O)c1cc(Cl)ccc1Cl | {
"plogp": {
"source": -1.69,
"target": 1.22,
"change": 2.91
},
"qed": {
"source": 0.7,
"target": 0.82,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.23,
"target": 0.61,
"change": 0.38
},
"mutagenicity": {
... | 1 | train | seen | CN(CC(=O)NCc1ccncc1)S(=O)(=O)c1cc(Cl)ccc1Cl | bbbp+plogp+qed |
mumoinstruct:train:5048000f879f694b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(CO)NCc1ccncc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a va... | <SMILES> CCC(CO)NCc1ccc(-c2ccccc2)cc1 </SMILES> | {"source_smiles": "CCC(CO)NCc1ccncc1", "properties": {"plogp": {"source": -0.22, "target": 1.82, "change": 2.04}, "qed": {"source": 0.71, "target": 0.83, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.45, "target": 0.79, "change": 0.34}, "mutagenicity": {"source": 0.03, ... | bbbp+plogp+qed | CCC(CO)NCc1ccncc1 | CCC(CO)NCc1ccc(-c2ccccc2)cc1 | {
"plogp": {
"source": -0.22,
"target": 1.82,
"change": 2.04
},
"qed": {
"source": 0.71,
"target": 0.83,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.45,
"target": 0.79,
"change": 0.34
},
"mutagenicity... | 4 | train | seen | CCC(CO)NCc1ccc(-c2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:0d235d7a2a34f6d5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1cc(C(=O)NCC(O)CO)cc2c1OCC2(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC(C)(C)c1cc(C(=O)NC2CC2)cc2c1OCC2(C)C </SMILES> | {"source_smiles": "CC(C)(C)c1cc(C(=O)NCC(O)CO)cc2c1OCC2(C)C", "properties": {"plogp": {"source": -0.43, "target": 1.55, "change": 1.98}, "qed": {"source": 0.79, "target": 0.9, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.95, "change": 0.28}, "mutagenicit... | bbbp+plogp+qed | CC(C)(C)c1cc(C(=O)NCC(O)CO)cc2c1OCC2(C)C | CC(C)(C)c1cc(C(=O)NC2CC2)cc2c1OCC2(C)C | {
"plogp": {
"source": -0.43,
"target": 1.55,
"change": 1.98
},
"qed": {
"source": 0.79,
"target": 0.9,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.95,
"change": 0.28
},
"mutagenicity":... | 1 | train | seen | CC(C)(C)c1cc(C(=O)NC2CC2)cc2c1OCC2(C)C | bbbp+plogp+qed |
mumoinstruct:train:0b325c176b757f15 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)NCCN3CCNCC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(F)(F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)NCCN3CCNCC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.06, "target": 1.38, "change": 1.44}, "qed": {"source": 0.47, "target": 0.59, "change": 0.12}, "drd2": {"source": 0.28, "target": 0.03, "change": -0.25}, "bbbp": {"source": 0.44, "target": 0.9, "change": 0... | bbbp+plogp+qed | CCc1ncnc(-c2ccc(C(=O)NCCN3CCNCC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(F)(F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.06,
"target": 1.38,
"change": 1.44
},
"qed": {
"source": 0.47,
"target": 0.59,
"change": 0.12
},
"drd2": {
"source": 0.28,
"target": 0.03,
"change": -0.25
},
"bbbp": {
"source": 0.44,
"target": 0.9,
"change": 0.46
},
"mutagenici... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(F)(F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:a1c3c7e4e9f829c4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cnc(CN2CC3(CCC2=O)CCN(C(=O)C([NH3+])CO)CC3)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CCC(O)C(=O)N1CCC2(CCC(=O)N(Cc3cnc(C)cn3)C2)CC1 </SMILES> | {"source_smiles": "Cc1cnc(CN2CC3(CCC2=O)CCN(C(=O)C([NH3+])CO)CC3)cn1", "properties": {"plogp": {"source": -3.51, "target": -1.48, "change": 2.03}, "qed": {"source": 0.72, "target": 0.87, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.24, "target": 0.71, "change": 0.47}, ... | bbbp+plogp+qed | Cc1cnc(CN2CC3(CCC2=O)CCN(C(=O)C([NH3+])CO)CC3)cn1 | CCC(O)C(=O)N1CCC2(CCC(=O)N(Cc3cnc(C)cn3)C2)CC1 | {
"plogp": {
"source": -3.51,
"target": -1.48,
"change": 2.03
},
"qed": {
"source": 0.72,
"target": 0.87,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.24,
"target": 0.71,
"change": 0.47
},
"mutagenic... | 1 | train | seen | CCC(O)C(=O)N1CCC2(CCC(=O)N(Cc3cnc(C)cn3)C2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:459d463722f07b1a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC45CC6CC(CC(N)(C6)C4)C5)c3c2)cc(Cl)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC4CCN(C)CC4)c3c2)cc(Cl)c1O </SMILES> | {"source_smiles": "COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC45CC6CC(CC(N)(C6)C4)C5)c3c2)cc(Cl)c1O", "properties": {"plogp": {"source": -6.31, "target": 2.72, "change": 9.03}, "qed": {"source": 0.33, "target": 0.48, "change": 0.15}, "drd2": {"source": 0.04, "target": 0.35, "change": 0.31}, "bbbp": {"source": 0.66, "target": 0.9... | bbbp+plogp+qed | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC45CC6CC(CC(N)(C6)C4)C5)c3c2)cc(Cl)c1O | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC4CCN(C)CC4)c3c2)cc(Cl)c1O | {
"plogp": {
"source": -6.31,
"target": 2.72,
"change": 9.03
},
"qed": {
"source": 0.33,
"target": 0.48,
"change": 0.15
},
"drd2": {
"source": 0.04,
"target": 0.35,
"change": 0.31
},
"bbbp": {
"source": 0.66,
"target": 0.9,
"change": 0.24
},
"mutagenicit... | 1 | train | seen | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC4CCN(C)CC4)c3c2)cc(Cl)c1O | bbbp+plogp+qed |
mumoinstruct:train:d902a33860ecee6a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)Cc2ccccc2C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CC1(C(=O)Nc2ccccc2)Cc2ccccc2C(=O)O1 </SMILES> | {"source_smiles": "CC1(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)Cc2ccccc2C(=O)O1", "properties": {"plogp": {"source": -0.0, "target": 1.13, "change": 1.13}, "qed": {"source": 0.74, "target": 0.86, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.96, "change": 0.3}, "... | bbbp+plogp+qed | CC1(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)Cc2ccccc2C(=O)O1 | CC1(C(=O)Nc2ccccc2)Cc2ccccc2C(=O)O1 | {
"plogp": {
"source": 0,
"target": 1.13,
"change": 1.13
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.96,
"change": 0.3
},
"mutagenicity": {
"so... | 2 | train | seen | CC1(C(=O)Nc2ccccc2)Cc2ccccc2C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:a7d97b17c6f0d3e0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(C)no4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(C)no4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.43, "target": 0.69, "change": 1.12}, "qed": {"source": 0.74, "target": 0.9, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.89, "change": 0.... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(C)no4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.43,
"target": 0.69,
"change": 1.12
},
"qed": {
"source": 0.74,
"target": 0.9,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.89,
"change": 0.42
},
"mutagenicity": {
... | 5 | train | seen | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:c2c9e273e54925fe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)c1c(NC(=O)C2C=CC([NH3+])C2)sc(C)c1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCOC(=O)c1c(NC(=O)C2CC2C)sc(C)c1C </SMILES> | {"source_smiles": "CCOC(=O)c1c(NC(=O)C2C=CC([NH3+])C2)sc(C)c1C", "properties": {"plogp": {"source": -1.42, "target": 0.88, "change": 2.3}, "qed": {"source": 0.66, "target": 0.86, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.76, "target": 0.98, "change": 0.22}, "mutagenicit... | bbbp+plogp+qed | CCOC(=O)c1c(NC(=O)C2C=CC([NH3+])C2)sc(C)c1C | CCOC(=O)c1c(NC(=O)C2CC2C)sc(C)c1C | {
"plogp": {
"source": -1.42,
"target": 0.88,
"change": 2.3
},
"qed": {
"source": 0.66,
"target": 0.86,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.76,
"target": 0.98,
"change": 0.22
},
"mutagenicity": {
... | 2 | train | seen | CCOC(=O)c1c(NC(=O)C2CC2C)sc(C)c1C | bbbp+plogp+qed |
mumoinstruct:train:abc5fe9c6ec93c06 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(NC(=O)C2CCCN(C(=O)NC3CCC([NH+](C)C)C3)C2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> COc1cccc(NC(=O)N2CCCC(C(=O)Nc3cccc(C)n3)C2)c1 </SMILES> | {"source_smiles": "Cc1cccc(NC(=O)C2CCCN(C(=O)NC3CCC([NH+](C)C)C3)C2)n1", "properties": {"plogp": {"source": -2.15, "target": 1.42, "change": 3.57}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.93, "change": 0.24}, "m... | bbbp+plogp+qed | Cc1cccc(NC(=O)C2CCCN(C(=O)NC3CCC([NH+](C)C)C3)C2)n1 | COc1cccc(NC(=O)N2CCCC(C(=O)Nc3cccc(C)n3)C2)c1 | {
"plogp": {
"source": -2.15,
"target": 1.42,
"change": 3.57
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.93,
"change": 0.24
},
"mutagenicity": {
... | 2 | train | seen | COc1cccc(NC(=O)N2CCCC(C(=O)Nc3cccc(C)n3)C2)c1 | bbbp+plogp+qed |
mumoinstruct:train:49f39d9b2c09f428 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(CO)C(O)C(O)C2O)CCC3C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(OS(=O)(=O)O)CCC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(CO)C(O)C(O)C2O)CCC3C1C5", "properties": {"plogp": {"source": -29.83, "target": -27.86, "change": 1.97}, "qed": {"source": 0.4, "target": 0.76, "change": 0.36}, "drd2": {"source": 0.04, "target": 0.3, "change": 0.26}, "bbbp": {"source": 0.57, "target": 0.96, "change": 0.... | bbbp+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(CO)C(O)C(O)C2O)CCC3C1C5 | CN1CCC23c4c5ccc(O)c4OC2C(OS(=O)(=O)O)CCC3C1C5 | {
"plogp": {
"source": -29.83,
"target": -27.86,
"change": 1.97
},
"qed": {
"source": 0.4,
"target": 0.76,
"change": 0.36
},
"drd2": {
"source": 0.04,
"target": 0.3,
"change": 0.26
},
"bbbp": {
"source": 0.57,
"target": 0.96,
"change": 0.39
},
"mutagenic... | 1 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(OS(=O)(=O)O)CCC3C1C5 | bbbp+plogp+qed |
mumoinstruct:train:93a291b54e7dd974 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCC(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> O=C(NCC1CCN(C2CC2)C1)C(=O)Nc1ccc(Cl)c(F)c1 </SMILES> | {"source_smiles": "C[NH+]1CCC(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC1", "properties": {"plogp": {"source": -1.5, "target": 0.36, "change": 1.86}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.71, "target": 0.98, "change": 0.27}, "mutageni... | bbbp+plogp+qed | C[NH+]1CCC(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC1 | O=C(NCC1CCN(C2CC2)C1)C(=O)Nc1ccc(Cl)c(F)c1 | {
"plogp": {
"source": -1.5,
"target": 0.36,
"change": 1.86
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.71,
"target": 0.98,
"change": 0.27
},
"mutagenicity":... | 0 | train | seen | O=C(NCC1CCN(C2CC2)C1)C(=O)Nc1ccc(Cl)c(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:746c8a212fe6b7cb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(NC)C(NC)C3)c(F)c21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)c(F)c21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(NC)C(NC)C3)c(F)c21", "properties": {"plogp": {"source": -1.59, "target": 0.4, "change": 1.99}, "qed": {"source": 0.72, "target": 0.92, "change": 0.2}, "drd2": {"source": 0.05, "target": 0.0, "change": -0.05}, "bbbp": {"source": 0.21, "target": 0.46, "change": 0.25}, "... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(NC)C(NC)C3)c(F)c21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)c(F)c21 | {
"plogp": {
"source": -1.59,
"target": 0.4,
"change": 1.99
},
"qed": {
"source": 0.72,
"target": 0.92,
"change": 0.2
},
"drd2": {
"source": 0.05,
"target": 0,
"change": -0.05
},
"bbbp": {
"source": 0.21,
"target": 0.46,
"change": 0.25
},
"mutagenicity":... | 1 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)c(F)c21 | bbbp+plogp+qed |
mumoinstruct:train:70f8401e73aff383 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1ccc(S(=O)(=O)NC(=O)Nc2cc(C)cc(C)c2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1", "properties": {"plogp": {"source": 0.68, "target": 2.07, "change": 1.39}, "qed": {"source": 0.74, "target": 0.91, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.71, "change": 0.32}, "mutage... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 | Cc1ccc(S(=O)(=O)NC(=O)Nc2cc(C)cc(C)c2)cc1 | {
"plogp": {
"source": 0.68,
"target": 2.07,
"change": 1.39
},
"qed": {
"source": 0.74,
"target": 0.91,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.71,
"change": 0.32
},
"mutagenicity": {
... | 1 | train | seen | Cc1ccc(S(=O)(=O)NC(=O)Nc2cc(C)cc(C)c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:1f8492082dd831ff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCC(C)NC(=O)C(C)[NH+]1CCN(CC[NH3+])CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CCCC(C)NC(=O)C(C)[NH+]1CCCC1 </SMILES> | {"source_smiles": "CCCC(C)NC(=O)C(C)[NH+]1CCN(CC[NH3+])CC1", "properties": {"plogp": {"source": -5.27, "target": -3.27, "change": 2.0}, "qed": {"source": 0.51, "target": 0.68, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.49, "target": 0.73, "change": 0.24}, "mutagenici... | bbbp+plogp+qed | CCCC(C)NC(=O)C(C)[NH+]1CCN(CC[NH3+])CC1 | CCCC(C)NC(=O)C(C)[NH+]1CCCC1 | {
"plogp": {
"source": -5.27,
"target": -3.27,
"change": 2
},
"qed": {
"source": 0.51,
"target": 0.68,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.49,
"target": 0.73,
"change": 0.24
},
"mutagenicity":... | 2 | train | seen | CCCC(C)NC(=O)C(C)[NH+]1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:86ad716c4114050c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(c1ccc(OCC(O)CN2CCc3ccccc3C2)cc1)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(=O)c1ccc(OCC(O)CN2CCc3ccccc3C2)cc1 </SMILES> | {"source_smiles": "O=S(=O)(c1ccc(OCC(O)CN2CCc3ccccc3C2)cc1)N1CCOCC1", "properties": {"plogp": {"source": -0.01, "target": 1.11, "change": 1.12}, "qed": {"source": 0.71, "target": 0.83, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.93, "change": 0.4}, "mutag... | bbbp+plogp+qed | O=S(=O)(c1ccc(OCC(O)CN2CCc3ccccc3C2)cc1)N1CCOCC1 | CC(=O)c1ccc(OCC(O)CN2CCc3ccccc3C2)cc1 | {
"plogp": {
"source": -0.01,
"target": 1.11,
"change": 1.12
},
"qed": {
"source": 0.71,
"target": 0.83,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.93,
"change": 0.4
},
"mutagenicity": {
... | 2 | train | seen | CC(=O)c1ccc(OCC(O)CN2CCc3ccccc3C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:d0be3285d569e87c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1cccc(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CC(C)(C)c1cccc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c1 </SMILES> | {"source_smiles": "O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1cccc(O)c1", "properties": {"plogp": {"source": -0.51, "target": 0.58, "change": 1.09}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.87, "change": 0.27}, "mutagenici... | bbbp+plogp+qed | O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1cccc(O)c1 | CC(C)(C)c1cccc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c1 | {
"plogp": {
"source": -0.51,
"target": 0.58,
"change": 1.09
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.87,
"change": 0.27
},
"mutagenicity": {
... | 2 | train | seen | CC(C)(C)c1cccc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c1 | bbbp+plogp+qed |
mumoinstruct:train:24ea54e628c6cf75 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CC(=O)Nc1ccc(NC(=O)C2CC2c2cccc(Cl)c2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> O=C(Nc1ccc(F)cc1)C1CC1c1cccc(Cl)c1 </SMILES> | {"source_smiles": "C[NH+](C)CC(=O)Nc1ccc(NC(=O)C2CC2c2cccc(Cl)c2)cc1", "properties": {"plogp": {"source": -0.5, "target": 2.09, "change": 2.59}, "qed": {"source": 0.73, "target": 0.9, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.77, "target": 0.98, "change": 0.21}, "mutag... | bbbp+plogp+qed | C[NH+](C)CC(=O)Nc1ccc(NC(=O)C2CC2c2cccc(Cl)c2)cc1 | O=C(Nc1ccc(F)cc1)C1CC1c1cccc(Cl)c1 | {
"plogp": {
"source": -0.5,
"target": 2.09,
"change": 2.59
},
"qed": {
"source": 0.73,
"target": 0.9,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.77,
"target": 0.98,
"change": 0.21
},
"mutagenicity": {
... | 1 | train | seen | O=C(Nc1ccc(F)cc1)C1CC1c1cccc(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:a5c58b032170bee8 | 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> CCc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc21", "properties": {"plogp": {"source": 0.25, "target": 1.75, "change": 1.5}, "qed": {"source": 0.8, "target": 0.93, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.94, "change": 0.27}, "muta... | bbbp+plogp+qed | CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc21 | CCc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1 | {
"plogp": {
"source": 0.25,
"target": 1.75,
"change": 1.5
},
"qed": {
"source": 0.8,
"target": 0.93,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.94,
"change": 0.27
},
"mutagenicity": {
"... | 2 | train | seen | CCc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:5d85cf97475fbe10 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(S(=O)(=O)N(C)C)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(Cl)c1 </SMILES> | {"source_smiles": "CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(S(=O)(=O)N(C)C)cc1", "properties": {"plogp": {"source": 0.76, "target": 1.93, "change": 1.17}, "qed": {"source": 0.72, "target": 0.88, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.93, "change": 0.35}, "muta... | bbbp+plogp+qed | CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(S(=O)(=O)N(C)C)cc1 | CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(Cl)c1 | {
"plogp": {
"source": 0.76,
"target": 1.93,
"change": 1.17
},
"qed": {
"source": 0.72,
"target": 0.88,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.93,
"change": 0.35
},
"mutagenicity": {
... | 2 | train | seen | CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:bf1717ba5c21ed54 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(S(C)(=O)=O)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CC(=O)NCC1CN(c2cccc(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(S(C)(=O)=O)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.07, "target": -0.03, "change": 1.04}, "qed": {"source": 0.75, "target": 0.88, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.98, "change": 0.29}... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(S(C)(=O)=O)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2cccc(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.07,
"target": -0.03,
"change": 1.04
},
"qed": {
"source": 0.75,
"target": 0.88,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.98,
"change": 0.29
},
"mutagenicity": {
... | 5 | train | seen | CC(=O)NCC1CN(c2cccc(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:e93f9164260da16c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)c1cc(C(O)CNCC2COc3ccccc3O2)ccc1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> OC(CNCC1COc2ccccc2O1)c1ccccc1 </SMILES> | {"source_smiles": "NC(=O)c1cc(C(O)CNCC2COc3ccccc3O2)ccc1O", "properties": {"plogp": {"source": -0.92, "target": 0.33, "change": 1.25}, "qed": {"source": 0.62, "target": 0.88, "change": 0.26}, "drd2": {"source": 0.64, "target": 0.24, "change": -0.4}, "bbbp": {"source": 0.55, "target": 0.83, "change": 0.28}, "mutagenicit... | bbbp+plogp+qed | NC(=O)c1cc(C(O)CNCC2COc3ccccc3O2)ccc1O | OC(CNCC1COc2ccccc2O1)c1ccccc1 | {
"plogp": {
"source": -0.92,
"target": 0.33,
"change": 1.25
},
"qed": {
"source": 0.62,
"target": 0.88,
"change": 0.26
},
"drd2": {
"source": 0.64,
"target": 0.24,
"change": -0.4
},
"bbbp": {
"source": 0.55,
"target": 0.83,
"change": 0.28
},
"mutagenici... | 4 | train | seen | OC(CNCC1COc2ccccc2O1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:4015acef252be748 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1N=C(c2ccc(-n3nc(C)n(N)c3=O)cc2)CC1c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC(=O)N1N=C(c2ccccc2)CC1c1ccccc1 </SMILES> | {"source_smiles": "CC(=O)N1N=C(c2ccc(-n3nc(C)n(N)c3=O)cc2)CC1c1ccccc1", "properties": {"plogp": {"source": -0.23, "target": 1.72, "change": 1.95}, "qed": {"source": 0.7, "target": 0.82, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.96, "change": 0.25}, "mut... | bbbp+plogp+qed | CC(=O)N1N=C(c2ccc(-n3nc(C)n(N)c3=O)cc2)CC1c1ccccc1 | CC(=O)N1N=C(c2ccccc2)CC1c1ccccc1 | {
"plogp": {
"source": -0.23,
"target": 1.72,
"change": 1.95
},
"qed": {
"source": 0.7,
"target": 0.82,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.96,
"change": 0.25
},
"mutagenicity": {
... | 4 | train | seen | CC(=O)N1N=C(c2ccccc2)CC1c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:d5de760d8a765b5f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)C(C)NC1=[NH+]CCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> CC(NC1=[NH+]CCCC1)C(=O)Nc1cc(F)cc(F)c1 </SMILES> | {"source_smiles": "CNC(=O)C(C)NC1=[NH+]CCCC1", "properties": {"plogp": {"source": -4.37, "target": -1.99, "change": 2.38}, "qed": {"source": 0.48, "target": 0.76, "change": 0.28}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.94, "change": 0.24}, "mutagenicity": {"source": 0... | bbbp+plogp+qed | CNC(=O)C(C)NC1=[NH+]CCCC1 | CC(NC1=[NH+]CCCC1)C(=O)Nc1cc(F)cc(F)c1 | {
"plogp": {
"source": -4.37,
"target": -1.99,
"change": 2.38
},
"qed": {
"source": 0.48,
"target": 0.76,
"change": 0.28
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.94,
"change": 0.24
},
"mutagenicity": {
... | 0 | train | seen | CC(NC1=[NH+]CCCC1)C(=O)Nc1cc(F)cc(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:9de80490d500e73e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.33, "target": 0.84, "change": 1.17}, "qed": {"source": 0.18, "target": 0.55, "change": 0.37}, "drd2": {"source": 0.02, "target": 0.46, "change": 0.44}, "bbbp": {"source": 0.15, "target": 0.76, "c... | bbbp+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.33,
"target": 0.84,
"change": 1.17
},
"qed": {
"source": 0.18,
"target": 0.55,
"change": 0.37
},
"drd2": {
"source": 0.02,
"target": 0.46,
"change": 0.44
},
"bbbp": {
"source": 0.15,
"target": 0.76,
"change": 0.61
},
"mutagenici... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:c9ba5d412b615458 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)c1ccc(NC(=O)c2nnc(O)c3ccccc23)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCOC(=O)c1ccc(NC(=O)c2ccccc2)cc1 </SMILES> | {"source_smiles": "CCOC(=O)c1ccc(NC(=O)c2nnc(O)c3ccccc23)cc1", "properties": {"plogp": {"source": 1.55, "target": 2.68, "change": 1.13}, "qed": {"source": 0.71, "target": 0.87, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.9, "change": 0.26}, "mutagenicity"... | bbbp+plogp+qed | CCOC(=O)c1ccc(NC(=O)c2nnc(O)c3ccccc23)cc1 | CCOC(=O)c1ccc(NC(=O)c2ccccc2)cc1 | {
"plogp": {
"source": 1.55,
"target": 2.68,
"change": 1.13
},
"qed": {
"source": 0.71,
"target": 0.87,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.9,
"change": 0.26
},
"mutagenicity": {
... | 5 | train | seen | CCOC(=O)c1ccc(NC(=O)c2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:8365c0494fc9a8bd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CC(Cc1ccc(N2CCN(CCO)CC2)cc1F)NC(=O)C1NC2CCC1C2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CCN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 </SMILES> | {"source_smiles": "N#CC(Cc1ccc(N2CCN(CCO)CC2)cc1F)NC(=O)C1NC2CCC1C2", "properties": {"plogp": {"source": -3.01, "target": -1.59, "change": 1.42}, "qed": {"source": 0.61, "target": 0.77, "change": 0.16}, "drd2": {"source": 0.46, "target": 0.7, "change": 0.24}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}, "m... | bbbp+plogp+qed | N#CC(Cc1ccc(N2CCN(CCO)CC2)cc1F)NC(=O)C1NC2CCC1C2 | CCN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | {
"plogp": {
"source": -3.01,
"target": -1.59,
"change": 1.42
},
"qed": {
"source": 0.61,
"target": 0.77,
"change": 0.16
},
"drd2": {
"source": 0.46,
"target": 0.7,
"change": 0.24
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenici... | 0 | train | seen | CCN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:e3f8d333db01af18 | 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)c1ccc(F)cc1 </SMILES> | {"source_smiles": "O=C(O)C1CCCN1S(=O)(=O)c1ccc2nc(O)c(O)nc2c1", "properties": {"plogp": {"source": -1.31, "target": 0.15, "change": 1.46}, "qed": {"source": 0.72, "target": 0.89, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.29, "target": 0.65, "change": 0.36}, "mutagenici... | bbbp+plogp+qed | O=C(O)C1CCCN1S(=O)(=O)c1ccc2nc(O)c(O)nc2c1 | O=C(O)C1CCCN1S(=O)(=O)c1ccc(F)cc1 | {
"plogp": {
"source": -1.31,
"target": 0.15,
"change": 1.46
},
"qed": {
"source": 0.72,
"target": 0.89,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.29,
"target": 0.65,
"change": 0.36
},
"mutagenicity": {
... | 1 | train | seen | O=C(O)C1CCCN1S(=O)(=O)c1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:b7980f2c046a4bbc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)c1ccc(NN=C2CCC(C)n3c2ncc(C(=O)O)c3=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC1CCC(=NNc2ccc(C3CC3)cc2)c2ncc(C(=O)O)c(=O)n21 </SMILES> | {"source_smiles": "CNC(=O)c1ccc(NN=C2CCC(C)n3c2ncc(C(=O)O)c3=O)cc1", "properties": {"plogp": {"source": -0.59, "target": 0.42, "change": 1.01}, "qed": {"source": 0.7, "target": 0.82, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.25, "target": 0.49, "change": 0.24}, "muta... | bbbp+plogp+qed | CNC(=O)c1ccc(NN=C2CCC(C)n3c2ncc(C(=O)O)c3=O)cc1 | CC1CCC(=NNc2ccc(C3CC3)cc2)c2ncc(C(=O)O)c(=O)n21 | {
"plogp": {
"source": -0.59,
"target": 0.42,
"change": 1.01
},
"qed": {
"source": 0.7,
"target": 0.82,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.25,
"target": 0.49,
"change": 0.24
},
"mutagenicity":... | 2 | train | seen | CC1CCC(=NNc2ccc(C3CC3)cc2)c2ncc(C(=O)O)c(=O)n21 | bbbp+plogp+qed |
mumoinstruct:train:9213ac54556f64d6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(COc1ccc(F)cc1)CN1CCN(CC(O)COc2ccc(F)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> OC(COc1ccc(F)cc1)CN1CCN(Cc2cccc(Cl)c2)CC1 </SMILES> | {"source_smiles": "OC(COc1ccc(F)cc1)CN1CCN(CC(O)COc2ccc(F)cc2)CC1", "properties": {"plogp": {"source": -0.01, "target": 1.43, "change": 1.44}, "qed": {"source": 0.61, "target": 0.8, "change": 0.19}, "drd2": {"source": 0.04, "target": 0.27, "change": 0.23}, "bbbp": {"source": 0.72, "target": 0.93, "change": 0.21}, "muta... | bbbp+plogp+qed | OC(COc1ccc(F)cc1)CN1CCN(CC(O)COc2ccc(F)cc2)CC1 | OC(COc1ccc(F)cc1)CN1CCN(Cc2cccc(Cl)c2)CC1 | {
"plogp": {
"source": -0.01,
"target": 1.43,
"change": 1.44
},
"qed": {
"source": 0.61,
"target": 0.8,
"change": 0.19
},
"drd2": {
"source": 0.04,
"target": 0.27,
"change": 0.23
},
"bbbp": {
"source": 0.72,
"target": 0.93,
"change": 0.21
},
"mutagenicit... | 5 | train | seen | OC(COc1ccc(F)cc1)CN1CCN(Cc2cccc(Cl)c2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:743ed2902f469bb8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1cc(C(=O)NCCC(=O)O)ccc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CC(C)CCNC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1cc(C(=O)NCCC(=O)O)ccc1Cl", "properties": {"plogp": {"source": -0.02, "target": 1.04, "change": 1.06}, "qed": {"source": 0.72, "target": 0.87, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.29, "target": 0.66, "change": 0.37}, "mutagenicity": {... | bbbp+plogp+qed | NS(=O)(=O)c1cc(C(=O)NCCC(=O)O)ccc1Cl | CC(C)CCNC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 | {
"plogp": {
"source": -0.02,
"target": 1.04,
"change": 1.06
},
"qed": {
"source": 0.72,
"target": 0.87,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.29,
"target": 0.66,
"change": 0.37
},
"mutagenicity": {
... | 5 | train | seen | CC(C)CCNC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 | bbbp+plogp+qed |
mumoinstruct:train:4291bf84b9fd1331 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCC(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CS(=O)(=O)N(CC(=O)O)c1ccc(Oc2ccccc2)cc1 </SMILES> | {"source_smiles": "C[NH+]1CCC(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1", "properties": {"plogp": {"source": -0.79, "target": 1.5, "change": 2.29}, "qed": {"source": 0.7, "target": 0.88, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.44, "target": 0.7, "change": 0.26}, "m... | bbbp+plogp+qed | C[NH+]1CCC(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1 | CS(=O)(=O)N(CC(=O)O)c1ccc(Oc2ccccc2)cc1 | {
"plogp": {
"source": -0.79,
"target": 1.5,
"change": 2.29
},
"qed": {
"source": 0.7,
"target": 0.88,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.44,
"target": 0.7,
"change": 0.26
},
"mutagenicity": {
"... | 1 | train | seen | CS(=O)(=O)N(CC(=O)O)c1ccc(Oc2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:356b638d5dd0a972 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1=CC(=O)c2[nH]c(-c3ccccn3)nc2C1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> O=C1C(Cl)=C(Cl)C(=O)c2[nH]c(-c3ccccn3)nc21 </SMILES> | {"source_smiles": "NC1=CC(=O)c2[nH]c(-c3ccccn3)nc2C1=O", "properties": {"plogp": {"source": -0.81, "target": 0.55, "change": 1.36}, "qed": {"source": 0.76, "target": 0.88, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.64, "change": 0.25}, "mutagenicity": {"... | bbbp+plogp+qed | NC1=CC(=O)c2[nH]c(-c3ccccn3)nc2C1=O | O=C1C(Cl)=C(Cl)C(=O)c2[nH]c(-c3ccccn3)nc21 | {
"plogp": {
"source": -0.81,
"target": 0.55,
"change": 1.36
},
"qed": {
"source": 0.76,
"target": 0.88,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.64,
"change": 0.25
},
"mutagenicity": {
... | 1 | train | seen | O=C1C(Cl)=C(Cl)C(=O)c2[nH]c(-c3ccccn3)nc21 | bbbp+plogp+qed |
mumoinstruct:train:0252af0afb287e11 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH2+]CC(O)C1CCCc2cccnc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> OC(CSc1ccccc1)C1CCCc2cccnc21 </SMILES> | {"source_smiles": "C[NH2+]CC(O)C1CCCc2cccnc21", "properties": {"plogp": {"source": -3.02, "target": 0.84, "change": 3.86}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.13, "target": 0.01, "change": -0.12}, "bbbp": {"source": 0.48, "target": 0.96, "change": 0.48}, "mutagenicity": {"sourc... | bbbp+plogp+qed | C[NH2+]CC(O)C1CCCc2cccnc21 | OC(CSc1ccccc1)C1CCCc2cccnc21 | {
"plogp": {
"source": -3.02,
"target": 0.84,
"change": 3.86
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0.13,
"target": 0.01,
"change": -0.12
},
"bbbp": {
"source": 0.48,
"target": 0.96,
"change": 0.48
},
"mutagenic... | 2 | train | seen | OC(CSc1ccccc1)C1CCCc2cccnc21 | bbbp+plogp+qed |
mumoinstruct:train:78b3bc1b6542e46e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)CCNC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC(C)CCNC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 </SMILES> | {"source_smiles": "CC(C)CCNC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1", "properties": {"plogp": {"source": -0.34, "target": 0.9, "change": 1.24}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.74, "target": 0.96, "change": 0.22}, "mut... | bbbp+plogp+qed | CC(C)CCNC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1 | CC(C)CCNC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 | {
"plogp": {
"source": -0.34,
"target": 0.9,
"change": 1.24
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.74,
"target": 0.96,
"change": 0.22
},
"mutagenicity": {
... | 0 | train | seen | CC(C)CCNC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:2e098d8182544261 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccc2c[nH]nc2c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 </SMILES> | {"source_smiles": "O=C(Nc1ccc2c[nH]nc2c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1", "properties": {"plogp": {"source": 0.59, "target": 1.62, "change": 1.03}, "qed": {"source": 0.71, "target": 0.91, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.81, "change": 0.21}, "mutage... | bbbp+plogp+qed | O=C(Nc1ccc2c[nH]nc2c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 | {
"plogp": {
"source": 0.59,
"target": 1.62,
"change": 1.03
},
"qed": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.81,
"change": 0.21
},
"mutagenicity": {
"... | 5 | train | seen | Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:e895b88fcd057564 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4oc(CCl)cc(=O)c4O)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4oc(CCl)cc(=O)c4O)CC3)cc21", "properties": {"plogp": {"source": 0.43, "target": 1.67, "change": 1.24}, "qed": {"source": 0.51, "target": 0.7, "change": 0.19}, "drd2": {"source": 0.06, "target": 0.68, "change": 0.62}, "bbbp": {"source": 0.26, "target": 0.56, "change... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4oc(CCl)cc(=O)c4O)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": 0.43,
"target": 1.67,
"change": 1.24
},
"qed": {
"source": 0.51,
"target": 0.7,
"change": 0.19
},
"drd2": {
"source": 0.06,
"target": 0.68,
"change": 0.62
},
"bbbp": {
"source": 0.26,
"target": 0.56,
"change": 0.3
},
"mutagenicity"... | 1 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+plogp+qed |
mumoinstruct:train:64a5c40594913b3f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc2n(n1)CC(C[NH2+]Cc1nncn1C)CN2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> Cc1cc2n(n1)CC(C[NH2+]Cc1ccc(Br)cc1)CN2 </SMILES> | {"source_smiles": "Cc1cc2n(n1)CC(C[NH2+]Cc1nncn1C)CN2", "properties": {"plogp": {"source": -4.21, "target": -1.81, "change": 2.4}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.8, "change": 0.31}, "mutagenicity": {"... | bbbp+plogp+qed | Cc1cc2n(n1)CC(C[NH2+]Cc1nncn1C)CN2 | Cc1cc2n(n1)CC(C[NH2+]Cc1ccc(Br)cc1)CN2 | {
"plogp": {
"source": -4.21,
"target": -1.81,
"change": 2.4
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.8,
"change": 0.31
},
"mutagenicity":... | 2 | train | seen | Cc1cc2n(n1)CC(C[NH2+]Cc1ccc(Br)cc1)CN2 | bbbp+plogp+qed |
mumoinstruct:train:9b04f65eb59b44c4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])[nH]4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])[nH]4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.56, "target": 0.47, "change": 1.03}, "qed": {"source": 0.48, "target": 0.73, "change": 0.25}, "drd2": {"source": 0.04, "target": 0.51, "change": 0.47}, "bbbp": {"source": 0.4, "target": 0.66,... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])[nH]4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.56,
"target": 0.47,
"change": 1.03
},
"qed": {
"source": 0.48,
"target": 0.73,
"change": 0.25
},
"drd2": {
"source": 0.04,
"target": 0.51,
"change": 0.47
},
"bbbp": {
"source": 0.4,
"target": 0.66,
"change": 0.26
},
"mutagenicit... | 2 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:df4686d5a9b12ff0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(C(=O)Nc2cc3c(cc2N2CCOCC2)n(C)c(=O)n3C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> COc1cccc(C(=O)Nc2ccccc2N2CCOCC2)c1 </SMILES> | {"source_smiles": "COc1cccc(C(=O)Nc2cc3c(cc2N2CCOCC2)n(C)c(=O)n3C)c1", "properties": {"plogp": {"source": 0.77, "target": 2.0, "change": 1.23}, "qed": {"source": 0.73, "target": 0.94, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.96, "change": 0.3}, "mutage... | bbbp+plogp+qed | COc1cccc(C(=O)Nc2cc3c(cc2N2CCOCC2)n(C)c(=O)n3C)c1 | COc1cccc(C(=O)Nc2ccccc2N2CCOCC2)c1 | {
"plogp": {
"source": 0.77,
"target": 2,
"change": 1.23
},
"qed": {
"source": 0.73,
"target": 0.94,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.96,
"change": 0.3
},
"mutagenicity": {
"so... | 5 | train | seen | COc1cccc(C(=O)Nc2ccccc2N2CCOCC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:4109fdacaca51f84 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2NC1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> O=C1Cc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2N1 </SMILES> | {"source_smiles": "CC1C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2NC1=O", "properties": {"plogp": {"source": -3.15, "target": 1.14, "change": 4.29}, "qed": {"source": 0.7, "target": 0.87, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.86, "change": 0.32},... | bbbp+plogp+qed | CC1C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2NC1=O | O=C1Cc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2N1 | {
"plogp": {
"source": -3.15,
"target": 1.14,
"change": 4.29
},
"qed": {
"source": 0.7,
"target": 0.87,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.86,
"change": 0.32
},
"mutagenicity": {
... | 1 | train | seen | O=C1Cc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2N1 | bbbp+plogp+qed |
mumoinstruct:train:8684123f7ea5bf35 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)CNC(=O)N1CC(=O)Nc2ccccc21)C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCNC(=O)N1CC(=O)Nc2ccccc21 </SMILES> | {"source_smiles": "CC(NC(=O)CNC(=O)N1CC(=O)Nc2ccccc21)C(=O)[O-]", "properties": {"plogp": {"source": -2.77, "target": 0.35, "change": 3.12}, "qed": {"source": 0.62, "target": 0.74, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.77, "target": 0.99, "change": 0.22}, "mutageni... | bbbp+plogp+qed | CC(NC(=O)CNC(=O)N1CC(=O)Nc2ccccc21)C(=O)[O-] | CCNC(=O)N1CC(=O)Nc2ccccc21 | {
"plogp": {
"source": -2.77,
"target": 0.35,
"change": 3.12
},
"qed": {
"source": 0.62,
"target": 0.74,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.77,
"target": 0.99,
"change": 0.22
},
"mutagenicity": {
... | 5 | train | seen | CCNC(=O)N1CC(=O)Nc2ccccc21 | bbbp+plogp+qed |
mumoinstruct:train:ba2a7cb14a9201ef | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=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 lo... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1", "properties": {"plogp": {"source": 0.17, "target": 1.62, "change": 1.45}, "qed": {"source": 0.35, "target": 0.49, "change": 0.14}, "drd2": {"source": 0.26, "target": 0.92, "change": 0.66}, "bbbp": {"source": 0.21, "target"... | bbbp+plogp+qed | CN(C)S(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | {
"plogp": {
"source": 0.17,
"target": 1.62,
"change": 1.45
},
"qed": {
"source": 0.35,
"target": 0.49,
"change": 0.14
},
"drd2": {
"source": 0.26,
"target": 0.92,
"change": 0.66
},
"bbbp": {
"source": 0.21,
"target": 0.74,
"change": 0.53
},
"mutagenicit... | 4 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | bbbp+plogp+qed |
mumoinstruct:train:9b36a56f2effbf16 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccccn1)c1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> O=C(Nc1ccccn1)c1ccccc1 </SMILES> | {"source_smiles": "O=C(Nc1ccccn1)c1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1", "properties": {"plogp": {"source": 0.62, "target": 2.08, "change": 1.46}, "qed": {"source": 0.7, "target": 0.8, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.36, "target": 0.95, "change": 0.59}, "mutag... | bbbp+plogp+qed | O=C(Nc1ccccn1)c1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1 | O=C(Nc1ccccn1)c1ccccc1 | {
"plogp": {
"source": 0.62,
"target": 2.08,
"change": 1.46
},
"qed": {
"source": 0.7,
"target": 0.8,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.36,
"target": 0.95,
"change": 0.59
},
"mutagenicity": {
"s... | 1 | train | seen | O=C(Nc1ccccn1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:dc22e3ba3d3662f1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -20.36, "change": 1.24}, "qed": {"source": 0.34, "target": 0.72, "change": 0.38}, "drd2": {"source": 0.06, "target": 0.32, "change": 0.26}, "bbbp": {"source": 0.52, "target": 0.9, "chan... | bbbp+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -20.36,
"change": 1.24
},
"qed": {
"source": 0.34,
"target": 0.72,
"change": 0.38
},
"drd2": {
"source": 0.06,
"target": 0.32,
"change": 0.26
},
"bbbp": {
"source": 0.52,
"target": 0.9,
"change": 0.38
},
"mutagenic... | 4 | train | seen | CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+plogp+qed |
mumoinstruct:train:8e10c8e1a434c903 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(c2ccc(C(=O)N3CCCCC3CCO)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> O=C(c1ccc(N2CCCC2)c(F)c1)N1CCCCC1CCO </SMILES> | {"source_smiles": "CC[NH+]1CCN(c2ccc(C(=O)N3CCCCC3CCO)cc2F)CC1", "properties": {"plogp": {"source": -1.72, "target": 1.03, "change": 2.75}, "qed": {"source": 0.82, "target": 0.93, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.32, "target": 0.97, "change": 0.65}, "mutage... | bbbp+plogp+qed | CC[NH+]1CCN(c2ccc(C(=O)N3CCCCC3CCO)cc2F)CC1 | O=C(c1ccc(N2CCCC2)c(F)c1)N1CCCCC1CCO | {
"plogp": {
"source": -1.72,
"target": 1.03,
"change": 2.75
},
"qed": {
"source": 0.82,
"target": 0.93,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.32,
"target": 0.97,
"change": 0.65
},
"mutagenicity... | 4 | train | seen | O=C(c1ccc(N2CCCC2)c(F)c1)N1CCCCC1CCO | bbbp+plogp+qed |
mumoinstruct:train:9e17fb66991a4129 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCC(O)C(C)(C)C12Cc1cc(C(=O)[O-])cc(CC(O)CO)c1O2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC1CCC(O)C(C)(C)C12Cc1cc(C(=O)[O-])cc(Br)c1O2 </SMILES> | {"source_smiles": "CC1CCC(O)C(C)(C)C12Cc1cc(C(=O)[O-])cc(CC(O)CO)c1O2", "properties": {"plogp": {"source": -3.59, "target": -2.07, "change": 1.52}, "qed": {"source": 0.72, "target": 0.83, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.4, "target": 0.63, "change": 0.23}, "... | bbbp+plogp+qed | CC1CCC(O)C(C)(C)C12Cc1cc(C(=O)[O-])cc(CC(O)CO)c1O2 | CC1CCC(O)C(C)(C)C12Cc1cc(C(=O)[O-])cc(Br)c1O2 | {
"plogp": {
"source": -3.59,
"target": -2.07,
"change": 1.52
},
"qed": {
"source": 0.72,
"target": 0.83,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.4,
"target": 0.63,
"change": 0.23
},
"mutagenicity"... | 1 | train | seen | CC1CCC(O)C(C)(C)C12Cc1cc(C(=O)[O-])cc(Br)c1O2 | bbbp+plogp+qed |
mumoinstruct:train:6655b40c53618c32 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1c2ccc(S(=O)(=O)N3CCCCCC3)cc2CC1C(=O)NCCc1ccco1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CC(=O)N1c2ccccc2CC1C(=O)NCCc1ccco1 </SMILES> | {"source_smiles": "CC(=O)N1c2ccc(S(=O)(=O)N3CCCCCC3)cc2CC1C(=O)NCCc1ccco1", "properties": {"plogp": {"source": -3.15, "target": 0.29, "change": 3.44}, "qed": {"source": 0.72, "target": 0.94, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.98, "change": 0.33},... | bbbp+plogp+qed | CC(=O)N1c2ccc(S(=O)(=O)N3CCCCCC3)cc2CC1C(=O)NCCc1ccco1 | CC(=O)N1c2ccccc2CC1C(=O)NCCc1ccco1 | {
"plogp": {
"source": -3.15,
"target": 0.29,
"change": 3.44
},
"qed": {
"source": 0.72,
"target": 0.94,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.98,
"change": 0.33
},
"mutagenicity": {
... | 5 | train | seen | CC(=O)N1c2ccccc2CC1C(=O)NCCc1ccco1 | bbbp+plogp+qed |
mumoinstruct:train:362d17546138e2c6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1cc(Cl)c(NC(=O)COC(=O)c2ccccn2)c(Cl)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> O=C(COC(=O)c1ccccn1)Nc1c(Cl)cccc1Cl </SMILES> | {"source_smiles": "NS(=O)(=O)c1cc(Cl)c(NC(=O)COC(=O)c2ccccn2)c(Cl)c1", "properties": {"plogp": {"source": 0.73, "target": 2.06, "change": 1.33}, "qed": {"source": 0.73, "target": 0.88, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.74, "target": 0.97, "change": 0.23}, "muta... | bbbp+plogp+qed | NS(=O)(=O)c1cc(Cl)c(NC(=O)COC(=O)c2ccccn2)c(Cl)c1 | O=C(COC(=O)c1ccccn1)Nc1c(Cl)cccc1Cl | {
"plogp": {
"source": 0.73,
"target": 2.06,
"change": 1.33
},
"qed": {
"source": 0.73,
"target": 0.88,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.74,
"target": 0.97,
"change": 0.23
},
"mutagenicity": {
... | 1 | train | seen | O=C(COC(=O)c1ccccn1)Nc1c(Cl)cccc1Cl | bbbp+plogp+qed |
mumoinstruct:train:f602f2559d0269d7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)NCC[NH+]1CCCCC1C)c1cccc(-n2ccnc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC(NC(=O)NCC1([O-])CCC1)c1cccc(-n2ccnc2)c1 </SMILES> | {"source_smiles": "CC(NC(=O)NCC[NH+]1CCCCC1C)c1cccc(-n2ccnc2)c1", "properties": {"plogp": {"source": -1.86, "target": -0.81, "change": 1.05}, "qed": {"source": 0.74, "target": 0.88, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.46, "target": 0.87, "change": 0.41}, "muta... | bbbp+plogp+qed | CC(NC(=O)NCC[NH+]1CCCCC1C)c1cccc(-n2ccnc2)c1 | CC(NC(=O)NCC1([O-])CCC1)c1cccc(-n2ccnc2)c1 | {
"plogp": {
"source": -1.86,
"target": -0.81,
"change": 1.05
},
"qed": {
"source": 0.74,
"target": 0.88,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.46,
"target": 0.87,
"change": 0.41
},
"mutagenicit... | 2 | train | seen | CC(NC(=O)NCC1([O-])CCC1)c1cccc(-n2ccnc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:3b61c68ea7e977fb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1ccc(O)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1ccc(F)cc1 </SMILES> | {"source_smiles": "O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1ccc(O)nc1", "properties": {"plogp": {"source": 0.13, "target": 1.38, "change": 1.25}, "qed": {"source": 0.76, "target": 0.88, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.41, "target": 0.72, "change": 0.31}, "mutageni... | bbbp+plogp+qed | O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1ccc(O)nc1 | O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1ccc(F)cc1 | {
"plogp": {
"source": 0.13,
"target": 1.38,
"change": 1.25
},
"qed": {
"source": 0.76,
"target": 0.88,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.41,
"target": 0.72,
"change": 0.31
},
"mutagenicity": {
... | 0 | train | seen | O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:501a8c9b1fb40c39 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(NC(=O)NCc2cccc(C[NH+](C)C)c2)cc1C(=O)NC(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> Cc1ccc(NC(=O)NCc2cccc(C(C)(C)C)c2)cc1C(=O)NC(C)C </SMILES> | {"source_smiles": "Cc1ccc(NC(=O)NCc2cccc(C[NH+](C)C)c2)cc1C(=O)NC(C)C", "properties": {"plogp": {"source": 0.29, "target": 3.02, "change": 2.73}, "qed": {"source": 0.59, "target": 0.7, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.33, "target": 0.83, "change": 0.5}, "mutag... | bbbp+plogp+qed | Cc1ccc(NC(=O)NCc2cccc(C[NH+](C)C)c2)cc1C(=O)NC(C)C | Cc1ccc(NC(=O)NCc2cccc(C(C)(C)C)c2)cc1C(=O)NC(C)C | {
"plogp": {
"source": 0.29,
"target": 3.02,
"change": 2.73
},
"qed": {
"source": 0.59,
"target": 0.7,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.33,
"target": 0.83,
"change": 0.5
},
"mutagenicity": {
"... | 4 | train | seen | Cc1ccc(NC(=O)NCc2cccc(C(C)(C)C)c2)cc1C(=O)NC(C)C | bbbp+plogp+qed |
mumoinstruct:train:ba8b3127b7dd82d0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC(=O)NCc1cccnc1)NCc1cccnc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> Cc1ccccc1CC(=O)NCc1cccnc1 </SMILES> | {"source_smiles": "O=C(CC(=O)NCc1cccnc1)NCc1cccnc1", "properties": {"plogp": {"source": 0.3, "target": 1.68, "change": 1.38}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.93, "change": 0.34}, "mutagenicity": {"source... | bbbp+plogp+qed | O=C(CC(=O)NCc1cccnc1)NCc1cccnc1 | Cc1ccccc1CC(=O)NCc1cccnc1 | {
"plogp": {
"source": 0.3,
"target": 1.68,
"change": 1.38
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.93,
"change": 0.34
},
"mutagenicity": {
... | 1 | train | seen | Cc1ccccc1CC(=O)NCc1cccnc1 | bbbp+plogp+qed |
mumoinstruct:train:238c671e7fd33696 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1CCC(C#N)(C2(O)C[NH2+]C2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CCC1CCC(C#N)(C2(O)CC(C)CC(C)(C)C2)C1 </SMILES> | {"source_smiles": "CCC1CCC(C#N)(C2(O)C[NH2+]C2)C1", "properties": {"plogp": {"source": -4.06, "target": -0.31, "change": 3.75}, "qed": {"source": 0.65, "target": 0.81, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.75, "target": 0.99, "change": 0.24}, "mutagenicity": {"s... | bbbp+plogp+qed | CCC1CCC(C#N)(C2(O)C[NH2+]C2)C1 | CCC1CCC(C#N)(C2(O)CC(C)CC(C)(C)C2)C1 | {
"plogp": {
"source": -4.06,
"target": -0.31,
"change": 3.75
},
"qed": {
"source": 0.65,
"target": 0.81,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.75,
"target": 0.99,
"change": 0.24
},
"mutagenicit... | 5 | train | seen | CCC1CCC(C#N)(C2(O)CC(C)CC(C)(C)C2)C1 | bbbp+plogp+qed |
mumoinstruct:train:c665412456a7bb0b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)Cc1cccc(CNC(=O)CC2CCS(=O)(=O)C2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> O=C(CC1CCS(=O)(=O)C1)NCc1cccc(F)c1 </SMILES> | {"source_smiles": "C[NH+](C)Cc1cccc(CNC(=O)CC2CCS(=O)(=O)C2)c1", "properties": {"plogp": {"source": -2.32, "target": -0.04, "change": 2.28}, "qed": {"source": 0.76, "target": 0.91, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.98, "change": 0.59}, "mutageni... | bbbp+plogp+qed | C[NH+](C)Cc1cccc(CNC(=O)CC2CCS(=O)(=O)C2)c1 | O=C(CC1CCS(=O)(=O)C1)NCc1cccc(F)c1 | {
"plogp": {
"source": -2.32,
"target": -0.04,
"change": 2.28
},
"qed": {
"source": 0.76,
"target": 0.91,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.98,
"change": 0.59
},
"mutagenicity": {
... | 0 | train | seen | O=C(CC1CCS(=O)(=O)C1)NCc1cccc(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:f9b48874c8246200 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc([O-])cc(=O)n1CCC(=O)Nc1ccc2[nH]c(C3CCCO3)nc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=C(CCC(F)(F)F)Nc1ccc2[nH]c(C3CCCO3)nc2c1 </SMILES> | {"source_smiles": "Cc1cc([O-])cc(=O)n1CCC(=O)Nc1ccc2[nH]c(C3CCCO3)nc2c1", "properties": {"plogp": {"source": -0.57, "target": 1.19, "change": 1.76}, "qed": {"source": 0.7, "target": 0.9, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.97, "change": 0.46}, "mut... | bbbp+plogp+qed | Cc1cc([O-])cc(=O)n1CCC(=O)Nc1ccc2[nH]c(C3CCCO3)nc2c1 | O=C(CCC(F)(F)F)Nc1ccc2[nH]c(C3CCCO3)nc2c1 | {
"plogp": {
"source": -0.57,
"target": 1.19,
"change": 1.76
},
"qed": {
"source": 0.7,
"target": 0.9,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.97,
"change": 0.46
},
"mutagenicity": {
"... | 1 | train | seen | O=C(CCC(F)(F)F)Nc1ccc2[nH]c(C3CCCO3)nc2c1 | bbbp+plogp+qed |
mumoinstruct:train:41e425a1652c8d34 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CC(C)(C)NS3(=O)=O)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3=O)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CC(C)(C)NS3(=O)=O)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.68, "target": 0.36, "change": 2.04}, "qed": {"source": 0.77, "target": 0.88, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.36, "target": 0.8, "change": 0.44}, "... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CC(C)(C)NS3(=O)=O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3=O)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.68,
"target": 0.36,
"change": 2.04
},
"qed": {
"source": 0.77,
"target": 0.88,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.36,
"target": 0.8,
"change": 0.44
},
"mutagenicity": {
... | 2 | train | seen | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3=O)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:a072cc6e15fcca02 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])Cc1ccc(S(=O)(=O)CC[NH+]2CCCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> O=S(=O)(CC[NH+]1CCCC1)c1ccc(CCl)cc1 </SMILES> | {"source_smiles": "O=C([O-])Cc1ccc(S(=O)(=O)CC[NH+]2CCCC2)cc1", "properties": {"plogp": {"source": -3.73, "target": -1.71, "change": 2.02}, "qed": {"source": 0.69, "target": 0.82, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.07, "target": 0.36, "change": 0.29}, "mutagenic... | bbbp+plogp+qed | O=C([O-])Cc1ccc(S(=O)(=O)CC[NH+]2CCCC2)cc1 | O=S(=O)(CC[NH+]1CCCC1)c1ccc(CCl)cc1 | {
"plogp": {
"source": -3.73,
"target": -1.71,
"change": 2.02
},
"qed": {
"source": 0.69,
"target": 0.82,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.07,
"target": 0.36,
"change": 0.29
},
"mutagenicity": {
... | 4 | train | seen | O=S(=O)(CC[NH+]1CCCC1)c1ccc(CCl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:9050cc7d54f230c1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1nc2c(cc1CNC(=O)C([NH3+])CO)C(=O)N(C1CCCC1)C2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CCC(OC)C(=O)NCc1cc2c(nc1OC)CN(C1CCCC1)C2=O </SMILES> | {"source_smiles": "COc1nc2c(cc1CNC(=O)C([NH3+])CO)C(=O)N(C1CCCC1)C2", "properties": {"plogp": {"source": -2.81, "target": -0.3, "change": 2.51}, "qed": {"source": 0.62, "target": 0.8, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.37, "target": 0.92, "change": 0.55}, "mutag... | bbbp+plogp+qed | COc1nc2c(cc1CNC(=O)C([NH3+])CO)C(=O)N(C1CCCC1)C2 | CCC(OC)C(=O)NCc1cc2c(nc1OC)CN(C1CCCC1)C2=O | {
"plogp": {
"source": -2.81,
"target": -0.3,
"change": 2.51
},
"qed": {
"source": 0.62,
"target": 0.8,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.37,
"target": 0.92,
"change": 0.55
},
"mutagenicity": {
... | 4 | train | seen | CCC(OC)C(=O)NCc1cc2c(nc1OC)CN(C1CCCC1)C2=O | bbbp+plogp+qed |
mumoinstruct:train:a1eb04a0bb2bcae2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cnc2cc(-c3ccc(C(=N)NO)cc3)nc(N3CCC(CO)C3)c2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O </SMILES> | {"source_smiles": "Cn1cnc2cc(-c3ccc(C(=N)NO)cc3)nc(N3CCC(CO)C3)c2c1=O", "properties": {"plogp": {"source": -1.16, "target": 0.4, "change": 1.56}, "qed": {"source": 0.3, "target": 0.57, "change": 0.27}, "drd2": {"source": 0.0, "target": 0.24, "change": 0.24}, "bbbp": {"source": 0.33, "target": 0.8, "change": 0.47}, "mut... | bbbp+plogp+qed | Cn1cnc2cc(-c3ccc(C(=N)NO)cc3)nc(N3CCC(CO)C3)c2c1=O | Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O | {
"plogp": {
"source": -1.16,
"target": 0.4,
"change": 1.56
},
"qed": {
"source": 0.3,
"target": 0.57,
"change": 0.27
},
"drd2": {
"source": 0,
"target": 0.24,
"change": 0.24
},
"bbbp": {
"source": 0.33,
"target": 0.8,
"change": 0.47
},
"mutagenicity": {... | 1 | train | seen | Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O | bbbp+plogp+qed |
mumoinstruct:train:756e923208dbc75b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2cc(F)c(C(=O)N3CCn4cnnc4C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2cc(F)c(C(=O)N3CCn4cnnc4C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.07, "target": 1.07, "change": 1.0}, "qed": {"source": 0.44, "target": 0.55, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.36, "change": 0.35}, "bbbp": {"source": 0.61, "target": 0.84, "change"... | bbbp+plogp+qed | CCc1ncnc(-c2cc(F)c(C(=O)N3CCn4cnnc4C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.07,
"target": 1.07,
"change": 1
},
"qed": {
"source": 0.44,
"target": 0.55,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.36,
"change": 0.35
},
"bbbp": {
"source": 0.61,
"target": 0.84,
"change": 0.23
},
"mutagenicity":... | 0 | train | seen | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:4134f18251533124 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Br)cc1 </SMILES> | {"source_smiles": "N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.71, "target": -19.07, "change": 2.64}, "qed": {"source": 0.13, "target": 0.57, "change": 0.44}, "drd2": {"source": 0.04, "target": 0.95, "change": 0.91}, "bbbp": {"source": 0.48, "target": 0.82, "chang... | bbbp+plogp+qed | N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Br)cc1 | {
"plogp": {
"source": -21.71,
"target": -19.07,
"change": 2.64
},
"qed": {
"source": 0.13,
"target": 0.57,
"change": 0.44
},
"drd2": {
"source": 0.04,
"target": 0.95,
"change": 0.91
},
"bbbp": {
"source": 0.48,
"target": 0.82,
"change": 0.34
},
"mutagen... | 0 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Br)cc1 | bbbp+plogp+qed |
mumoinstruct:train:928cccab35b7a033 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CC(N)=O)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CC(N)=O)C(=O)O", "properties": {"plogp": {"source": -1.93, "target": 0.32, "change": 2.25}, "qed": {"source": 0.36, "target": 0.9, "change": 0.54}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.26, "target": 0.82, "change... | bbbp+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CC(N)=O)C(=O)O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -1.93,
"target": 0.32,
"change": 2.25
},
"qed": {
"source": 0.36,
"target": 0.9,
"change": 0.54
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.26,
"target": 0.82,
"change": 0.56
},
"mutagenicit... | 1 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | bbbp+plogp+qed |
mumoinstruct:train:fb86f419832cc0be | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C[NH+]1C(C)CCCC1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CSC </SMILES> | {"source_smiles": "COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C[NH+]1C(C)CCCC1C", "properties": {"plogp": {"source": -1.98, "target": 0.26, "change": 2.24}, "qed": {"source": 0.67, "target": 0.8, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.62, "target": 0.88, "change": 0.26}, "... | bbbp+plogp+qed | COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C[NH+]1C(C)CCCC1C | COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CSC | {
"plogp": {
"source": -1.98,
"target": 0.26,
"change": 2.24
},
"qed": {
"source": 0.67,
"target": 0.8,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.62,
"target": 0.88,
"change": 0.26
},
"mutagenicity"... | 0 | train | seen | COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CSC | bbbp+plogp+qed |
mumoinstruct:train:84729590d8256f64 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(C(=O)NC2CC[NH+](CC3CCCC3)C2)o1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(NC1CC[NH+](CC2CCCC2)C1)c1ccco1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(C(=O)NC2CC[NH+](CC3CCCC3)C2)o1", "properties": {"plogp": {"source": -3.44, "target": -2.37, "change": 1.07}, "qed": {"source": 0.67, "target": 0.85, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.33, "target": 0.7, "change": 0.37}, "muta... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(C(=O)NC2CC[NH+](CC3CCCC3)C2)o1 | O=C(NC1CC[NH+](CC2CCCC2)C1)c1ccco1 | {
"plogp": {
"source": -3.44,
"target": -2.37,
"change": 1.07
},
"qed": {
"source": 0.67,
"target": 0.85,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.33,
"target": 0.7,
"change": 0.37
},
"mutagenicity"... | 1 | train | seen | O=C(NC1CC[NH+](CC2CCCC2)C1)c1ccco1 | bbbp+plogp+qed |
mumoinstruct:train:828cf97ee1eb1402 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penali... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5cc(F)ccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -27.84, "target": -25.97, "change": 1.87}, "qed": {"source": 0.35, "target": 0.58, "change": 0.23}, "drd2": {"source": 0.04, "target": 0.99, "change": 0.95}, "bbbp": {"source": 0.73... | bbbp+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5cc(F)ccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -27.84,
"target": -25.97,
"change": 1.87
},
"qed": {
"source": 0.35,
"target": 0.58,
"change": 0.23
},
"drd2": {
"source": 0.04,
"target": 0.99,
"change": 0.95
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagen... | 0 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5cc(F)ccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+plogp+qed |
mumoinstruct:train:ed1f8592dea203b3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CC(C)(O)C[NH2+]C1CCN(c2cccc[nH+]2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CC(C)(C)C(C)(O)C[NH2+]C1CCN(c2cccc[nH+]2)CC1 </SMILES> | {"source_smiles": "C[NH+](C)CC(C)(O)C[NH2+]C1CCN(c2cccc[nH+]2)CC1", "properties": {"plogp": {"source": -6.27, "target": -3.37, "change": 2.9}, "qed": {"source": 0.56, "target": 0.86, "change": 0.3}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.71, "change": 0.36}, "mutag... | bbbp+plogp+qed | C[NH+](C)CC(C)(O)C[NH2+]C1CCN(c2cccc[nH+]2)CC1 | CC(C)(C)C(C)(O)C[NH2+]C1CCN(c2cccc[nH+]2)CC1 | {
"plogp": {
"source": -6.27,
"target": -3.37,
"change": 2.9
},
"qed": {
"source": 0.56,
"target": 0.86,
"change": 0.3
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.71,
"change": 0.36
},
"mutagenicity":... | 1 | train | seen | CC(C)(C)C(C)(O)C[NH2+]C1CCN(c2cccc[nH+]2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:c3fe29d755464920 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCNc1ccc(-c2ccc(N3CC(CNC(C)=O)OC3=O)cc2)ccc1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1 </SMILES> | {"source_smiles": "C=CCNc1ccc(-c2ccc(N3CC(CNC(C)=O)OC3=O)cc2)ccc1=O", "properties": {"plogp": {"source": -2.98, "target": 0.21, "change": 3.19}, "qed": {"source": 0.71, "target": 0.88, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.96, "change": 0.39}, "muta... | bbbp+plogp+qed | C=CCNc1ccc(-c2ccc(N3CC(CNC(C)=O)OC3=O)cc2)ccc1=O | CC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1 | {
"plogp": {
"source": -2.98,
"target": 0.21,
"change": 3.19
},
"qed": {
"source": 0.71,
"target": 0.88,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.96,
"change": 0.39
},
"mutagenicity": {
... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1 | bbbp+plogp+qed |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.