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:7c7044773b8e2c13 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and in... | <SMILES> CC(C)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 </SMILES> | {"source_smiles": "CCOC(=O)C(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1", "properties": {"plogp": {"source": 2.47, "target": 3.83, "change": 1.36}, "qed": {"source": 0.21, "target": 0.36, "change": 0.15}, "drd2": {"source": 0.2, "target": 0.62, "change": 0.42}, "bbbp": {"source": 0.51, "target": 0.74, "ch... | bbbp+plogp+qed | CCOC(=O)C(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 | CC(C)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 | {
"plogp": {
"source": 2.47,
"target": 3.83,
"change": 1.36
},
"qed": {
"source": 0.21,
"target": 0.36,
"change": 0.15
},
"drd2": {
"source": 0.2,
"target": 0.62,
"change": 0.42
},
"bbbp": {
"source": 0.51,
"target": 0.74,
"change": 0.23
},
"mutagenicity... | 4 | train | seen | CC(C)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:5d14552e761a304c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C[NH+](C)CCC1N(C)C(=O)NCC(c1ccccc1)[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC1C[NH+](C)CCC1N(C)C(=O)NCC(C1CC1)C1CC1 </SMILES> | {"source_smiles": "CC1C[NH+](C)CCC1N(C)C(=O)NCC(c1ccccc1)[NH+](C)C", "properties": {"plogp": {"source": -4.61, "target": -2.96, "change": 1.65}, "qed": {"source": 0.66, "target": 0.78, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.64, "target": 0.89, "change": 0.25}, "mu... | bbbp+plogp+qed | CC1C[NH+](C)CCC1N(C)C(=O)NCC(c1ccccc1)[NH+](C)C | CC1C[NH+](C)CCC1N(C)C(=O)NCC(C1CC1)C1CC1 | {
"plogp": {
"source": -4.61,
"target": -2.96,
"change": 1.65
},
"qed": {
"source": 0.66,
"target": 0.78,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.64,
"target": 0.89,
"change": 0.25
},
"mutagenicity... | 5 | train | seen | CC1C[NH+](C)CCC1N(C)C(=O)NCC(C1CC1)C1CC1 | bbbp+plogp+qed |
mumoinstruct:train:2d9186270098130f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(CC(=O)NCCOc2ccc(F)c(F)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> O=C(CN1CCCC1)NCCOc1ccc(F)c(F)c1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(CC(=O)NCCOc2ccc(F)c(F)c2)CC1", "properties": {"plogp": {"source": -1.96, "target": 1.0, "change": 2.96}, "qed": {"source": 0.67, "target": 0.81, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.02, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.99, "change": 0.32}, "mutagenicit... | bbbp+plogp+qed | CC[NH+]1CCN(CC(=O)NCCOc2ccc(F)c(F)c2)CC1 | O=C(CN1CCCC1)NCCOc1ccc(F)c(F)c1 | {
"plogp": {
"source": -1.96,
"target": 1,
"change": 2.96
},
"qed": {
"source": 0.67,
"target": 0.81,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0.02,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.99,
"change": 0.32
},
"mutagenicity": {... | 2 | train | seen | O=C(CN1CCCC1)NCCOc1ccc(F)c(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:99a2380885a12b9f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Nc1ncnc(NCC[NH+]2CCCCC2)c1N)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CCCNc1ncnc(NC(C)c2ccccc2)c1N </SMILES> | {"source_smiles": "CC(Nc1ncnc(NCC[NH+]2CCCCC2)c1N)c1ccccc1", "properties": {"plogp": {"source": -1.31, "target": 1.21, "change": 2.52}, "qed": {"source": 0.62, "target": 0.75, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.57, "target": 0.9, "change": 0.33}, "mutagenicit... | bbbp+plogp+qed | CC(Nc1ncnc(NCC[NH+]2CCCCC2)c1N)c1ccccc1 | CCCNc1ncnc(NC(C)c2ccccc2)c1N | {
"plogp": {
"source": -1.31,
"target": 1.21,
"change": 2.52
},
"qed": {
"source": 0.62,
"target": 0.75,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.57,
"target": 0.9,
"change": 0.33
},
"mutagenicity"... | 2 | train | seen | CCCNc1ncnc(NC(C)c2ccccc2)c1N | bbbp+plogp+qed |
mumoinstruct:train:b114c17b5a9ab40b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)NCCc2ccc(Cl)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> O=C(NCCc1ccc(Cl)cc1)NC1CCCC1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)NCCc2ccc(Cl)cc2)C1", "properties": {"plogp": {"source": -1.43, "target": 2.27, "change": 3.7}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.04, "target": 0.01, "change": -0.03}, "bbbp": {"source": 0.77, "target": 0.99, "change": 0.22}, "mutagenici... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)NCCc2ccc(Cl)cc2)C1 | O=C(NCCc1ccc(Cl)cc1)NC1CCCC1 | {
"plogp": {
"source": -1.43,
"target": 2.27,
"change": 3.7
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0.04,
"target": 0.01,
"change": -0.03
},
"bbbp": {
"source": 0.77,
"target": 0.99,
"change": 0.22
},
"mutagenici... | 1 | train | seen | O=C(NCCc1ccc(Cl)cc1)NC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:7b7cc949323ead54 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCCNS3(=O)=O)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCCNS3(=O)=O)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.71, "target": -0.15, "change": 1.56}, "qed": {"source": 0.78, "target": 0.89, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.81, "change": 0.3}, "muta... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCCNS3(=O)=O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.71,
"target": -0.15,
"change": 1.56
},
"qed": {
"source": 0.78,
"target": 0.89,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.81,
"change": 0.3
},
"mutagenicity": {
... | 5 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:5125cda236721cc1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN=C(N)N </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN=C(N)N", "properties": {"plogp": {"source": -1.33, "target": -0.19, "change": 1.14}, "qed": {"source": 0.44, "target": 0.83, "change": 0.39}, "drd2": {"source": 0.03, "target": 0.36, "change": 0.33}, "bbbp": {"source": 0.29, "target": 0.8, "change": 0.51}, "mu... | bbbp+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN=C(N)N | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C | {
"plogp": {
"source": -1.33,
"target": -0.19,
"change": 1.14
},
"qed": {
"source": 0.44,
"target": 0.83,
"change": 0.39
},
"drd2": {
"source": 0.03,
"target": 0.36,
"change": 0.33
},
"bbbp": {
"source": 0.29,
"target": 0.8,
"change": 0.51
},
"mutagenici... | 5 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C | bbbp+plogp+qed |
mumoinstruct:train:753e08c1ba577f3a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc(C)c(-c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)o2)cc1C(=O)NN </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> Cc1nc(C)c(-c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)o2)cc1C(=O)N1CCC(C)CC1 </SMILES> | {"source_smiles": "Cc1nc(C)c(-c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)o2)cc1C(=O)NN", "properties": {"plogp": {"source": -0.1, "target": 1.45, "change": 1.55}, "qed": {"source": 0.36, "target": 0.55, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.67, "change": 0.28}... | bbbp+plogp+qed | Cc1nc(C)c(-c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)o2)cc1C(=O)NN | Cc1nc(C)c(-c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)o2)cc1C(=O)N1CCC(C)CC1 | {
"plogp": {
"source": -0.1,
"target": 1.45,
"change": 1.55
},
"qed": {
"source": 0.36,
"target": 0.55,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.67,
"change": 0.28
},
"mutagenicity": {
... | 5 | train | seen | Cc1nc(C)c(-c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)o2)cc1C(=O)N1CCC(C)CC1 | bbbp+plogp+qed |
mumoinstruct:train:129fe316ee97d853 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C)C(C(=O)[O-])C1C(=O)Nc1ccc(NC(=O)C[NH+]2CCCCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC1(C)C(C(=O)[O-])C1C(=O)Nc1ccc(NC(=O)C2CCC2)cc1 </SMILES> | {"source_smiles": "CC1(C)C(C(=O)[O-])C1C(=O)Nc1ccc(NC(=O)C[NH+]2CCCCC2)cc1", "properties": {"plogp": {"source": -3.33, "target": -0.67, "change": 2.66}, "qed": {"source": 0.63, "target": 0.85, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.41, "target": 0.78, "change": 0.37... | bbbp+plogp+qed | CC1(C)C(C(=O)[O-])C1C(=O)Nc1ccc(NC(=O)C[NH+]2CCCCC2)cc1 | CC1(C)C(C(=O)[O-])C1C(=O)Nc1ccc(NC(=O)C2CCC2)cc1 | {
"plogp": {
"source": -3.33,
"target": -0.67,
"change": 2.66
},
"qed": {
"source": 0.63,
"target": 0.85,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.41,
"target": 0.78,
"change": 0.37
},
"mutagenicity": {
... | 4 | train | seen | CC1(C)C(C(=O)[O-])C1C(=O)Nc1ccc(NC(=O)C2CCC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:59986374895f1f54 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)cc1)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> OC(COc1ccc(Cl)cc1)CN1CCN(c2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "O=S(=O)(c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)cc1)N1CCOCC1", "properties": {"plogp": {"source": -0.07, "target": 1.49, "change": 1.56}, "qed": {"source": 0.61, "target": 0.85, "change": 0.24}, "drd2": {"source": 0.05, "target": 0.41, "change": 0.36}, "bbbp": {"source": 0.42, "target": 0.92, "change": 0.... | bbbp+plogp+qed | O=S(=O)(c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)cc1)N1CCOCC1 | OC(COc1ccc(Cl)cc1)CN1CCN(c2ccc(F)cc2)CC1 | {
"plogp": {
"source": -0.07,
"target": 1.49,
"change": 1.56
},
"qed": {
"source": 0.61,
"target": 0.85,
"change": 0.24
},
"drd2": {
"source": 0.05,
"target": 0.41,
"change": 0.36
},
"bbbp": {
"source": 0.42,
"target": 0.92,
"change": 0.5
},
"mutagenicit... | 2 | train | seen | OC(COc1ccc(Cl)cc1)CN1CCN(c2ccc(F)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:7145219cfe4d204f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC1C(N(C)C)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 </SMILES> | {"source_smiles": "NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N", "properties": {"plogp": {"source": -1.56, "target": -0.53, "change": 1.03}, "qed": {"source": 0.75, "target": 0.91, "change": 0.16}, "drd2": {"source": 0.03, "target": 0.03, "change": 0.0}, "bbbp": {"source": 0.3, "target": 0.61, "change": 0.31}, "mutag... | bbbp+plogp+qed | NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N | CC1C(N(C)C)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 | {
"plogp": {
"source": -1.56,
"target": -0.53,
"change": 1.03
},
"qed": {
"source": 0.75,
"target": 0.91,
"change": 0.16
},
"drd2": {
"source": 0.03,
"target": 0.03,
"change": 0
},
"bbbp": {
"source": 0.3,
"target": 0.61,
"change": 0.31
},
"mutagenicity"... | 5 | train | seen | CC1C(N(C)C)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 | bbbp+plogp+qed |
mumoinstruct:train:9f18c0ebb46bca96 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1COc2c(N3CCN(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC1COc2c(F)c(F)cc3c(=O)c(C(=O)O)cn1c23 </SMILES> | {"source_smiles": "CC1COc2c(N3CCN(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23", "properties": {"plogp": {"source": -1.34, "target": -0.24, "change": 1.1}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.32, "target": 0.52, "change": 0.2}, "mu... | bbbp+plogp+qed | CC1COc2c(N3CCN(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | CC1COc2c(F)c(F)cc3c(=O)c(C(=O)O)cn1c23 | {
"plogp": {
"source": -1.34,
"target": -0.24,
"change": 1.1
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.32,
"target": 0.52,
"change": 0.2
},
"mutagenicity"... | 1 | train | seen | CC1COc2c(F)c(F)cc3c(=O)c(C(=O)O)cn1c23 | bbbp+plogp+qed |
mumoinstruct:train:712340605b00fd51 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)CC1CCN(C(=O)c2ccc(-c3ccco3)[nH]c2=O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> COC1CCCN(C(=O)c2ccc(-c3ccco3)[nH]c2=O)C1 </SMILES> | {"source_smiles": "CC[NH+](CC)CC1CCN(C(=O)c2ccc(-c3ccco3)[nH]c2=O)C1", "properties": {"plogp": {"source": -1.75, "target": 0.01, "change": 1.76}, "qed": {"source": 0.82, "target": 0.94, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.17, "target": 0.89, "change": 0.72}, "mut... | bbbp+plogp+qed | CC[NH+](CC)CC1CCN(C(=O)c2ccc(-c3ccco3)[nH]c2=O)C1 | COC1CCCN(C(=O)c2ccc(-c3ccco3)[nH]c2=O)C1 | {
"plogp": {
"source": -1.75,
"target": 0.01,
"change": 1.76
},
"qed": {
"source": 0.82,
"target": 0.94,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.17,
"target": 0.89,
"change": 0.72
},
"mutagenicity": {
... | 4 | train | seen | COC1CCCN(C(=O)c2ccc(-c3ccco3)[nH]c2=O)C1 | bbbp+plogp+qed |
mumoinstruct:train:0233db5f6cbf7ee0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC1CCCCC1[NH2+]Cc1ccccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only conta... | <SMILES> c1ccc(OC2CCCCC2[NH2+]Cc2ccccn2)cc1 </SMILES> | {"source_smiles": "OC1CCCCC1[NH2+]Cc1ccccn1", "properties": {"plogp": {"source": -2.5, "target": -0.48, "change": 2.02}, "qed": {"source": 0.76, "target": 0.92, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.37, "target": 0.86, "change": 0.49}, "mutagenicity": {"source":... | bbbp+plogp+qed | OC1CCCCC1[NH2+]Cc1ccccn1 | c1ccc(OC2CCCCC2[NH2+]Cc2ccccn2)cc1 | {
"plogp": {
"source": -2.5,
"target": -0.48,
"change": 2.02
},
"qed": {
"source": 0.76,
"target": 0.92,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.37,
"target": 0.86,
"change": 0.49
},
"mutagenicity... | 0 | train | seen | c1ccc(OC2CCCCC2[NH2+]Cc2ccccn2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:9ac05dbbd569eacc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CCO)C(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> OC(CNCCOc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "CN(CCO)C(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.37, "target": 1.01, "change": 1.38}, "qed": {"source": 0.39, "target": 0.69, "change": 0.3}, "drd2": {"source": 0.09, "target": 0.3, "change": 0.21}, "bbbp": {"source": 0.25, "target": 0.52, "change": 0.27}, "mutageni... | bbbp+plogp+qed | CN(CCO)C(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | OC(CNCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": -0.37,
"target": 1.01,
"change": 1.38
},
"qed": {
"source": 0.39,
"target": 0.69,
"change": 0.3
},
"drd2": {
"source": 0.09,
"target": 0.3,
"change": 0.21
},
"bbbp": {
"source": 0.25,
"target": 0.52,
"change": 0.27
},
"mutagenicity... | 1 | train | seen | OC(CNCCOc1ccccc1)COc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:f043d8a4acecdc3d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(C)([NH3+])C(=O)NC(C)CO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> CCC(C)([NH3+])C(=O)NC(C)CC(C)C </SMILES> | {"source_smiles": "CCC(C)([NH3+])C(=O)NC(C)CO", "properties": {"plogp": {"source": -3.72, "target": -2.0, "change": 1.72}, "qed": {"source": 0.51, "target": 0.68, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.88, "change": 0.39}, "mutagenicity": {"source": ... | bbbp+plogp+qed | CCC(C)([NH3+])C(=O)NC(C)CO | CCC(C)([NH3+])C(=O)NC(C)CC(C)C | {
"plogp": {
"source": -3.72,
"target": -2,
"change": 1.72
},
"qed": {
"source": 0.51,
"target": 0.68,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.88,
"change": 0.39
},
"mutagenicity": {
... | 1 | train | seen | CCC(C)([NH3+])C(=O)NC(C)CC(C)C | bbbp+plogp+qed |
mumoinstruct:train:56e4ed27e7110e1d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficie... | <SMILES> OC12Cc3c([nH]c4ccccc34)C3Oc4c(-c5ccccc5)ccc5c4C31CCN(CC1CC1)C2C5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -27.99, "target": -17.52, "change": 10.47}, "qed": {"source": 0.29, "target": 0.41, "change": 0.12}, "drd2": {"source": 0.03, "target": 0.91, "change": 0.88}, "bbbp": {"so... | bbbp+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | OC12Cc3c([nH]c4ccccc34)C3Oc4c(-c5ccccc5)ccc5c4C31CCN(CC1CC1)C2C5 | {
"plogp": {
"source": -27.99,
"target": -17.52,
"change": 10.47
},
"qed": {
"source": 0.29,
"target": 0.41,
"change": 0.12
},
"drd2": {
"source": 0.03,
"target": 0.91,
"change": 0.88
},
"bbbp": {
"source": 0.72,
"target": 0.96,
"change": 0.24
},
"mutage... | 0 | train | seen | OC12Cc3c([nH]c4ccccc34)C3Oc4c(-c5ccccc5)ccc5c4C31CCN(CC1CC1)C2C5 | bbbp+plogp+qed |
mumoinstruct:train:67b0a5da5df3062b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CCOCCOCCOCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CCC(C)CC2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CCOCCOCCOCC2)cc1", "properties": {"plogp": {"source": -21.62, "target": 1.17, "change": 22.79}, "qed": {"source": 0.72, "target": 0.84, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.53, "target": 0.86, "change": 0.33},... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CCOCCOCCOCC2)cc1 | Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CCC(C)CC2)cc1 | {
"plogp": {
"source": -21.62,
"target": 1.17,
"change": 22.79
},
"qed": {
"source": 0.72,
"target": 0.84,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.53,
"target": 0.86,
"change": 0.33
},
"mutagenici... | 5 | train | seen | Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CCC(C)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:fc504152c7ac3caa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)Cc2csc(NC(=O)c3ccccc3)n2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CCC1CCC(NC(=O)Cc2csc(NC(=O)c3ccccc3)n2)CC1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)Cc2csc(NC(=O)c3ccccc3)n2)C1", "properties": {"plogp": {"source": -1.46, "target": 2.44, "change": 3.9}, "qed": {"source": 0.71, "target": 0.81, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.93, "change": 0.34}, "mutage... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)Cc2csc(NC(=O)c3ccccc3)n2)C1 | CCC1CCC(NC(=O)Cc2csc(NC(=O)c3ccccc3)n2)CC1 | {
"plogp": {
"source": -1.46,
"target": 2.44,
"change": 3.9
},
"qed": {
"source": 0.71,
"target": 0.81,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.93,
"change": 0.34
},
"mutagenicity": {
... | 0 | train | seen | CCC1CCC(NC(=O)Cc2csc(NC(=O)c3ccccc3)n2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:df632183e81837b6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(Cc1ccc(Cl)nc1)C(=O)Cc1ccc(-n2cnnn2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CN(Cc1ccc(Cl)nc1)C(=O)Cc1ccc(Br)cc1 </SMILES> | {"source_smiles": "CN(Cc1ccc(Cl)nc1)C(=O)Cc1ccc(-n2cnnn2)cc1", "properties": {"plogp": {"source": 0.69, "target": 2.31, "change": 1.62}, "qed": {"source": 0.66, "target": 0.79, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.94, "change": 0.24}, "mutagenicity"... | bbbp+plogp+qed | CN(Cc1ccc(Cl)nc1)C(=O)Cc1ccc(-n2cnnn2)cc1 | CN(Cc1ccc(Cl)nc1)C(=O)Cc1ccc(Br)cc1 | {
"plogp": {
"source": 0.69,
"target": 2.31,
"change": 1.62
},
"qed": {
"source": 0.66,
"target": 0.79,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.94,
"change": 0.24
},
"mutagenicity": {
... | 4 | train | seen | CN(Cc1ccc(Cl)nc1)C(=O)Cc1ccc(Br)cc1 | bbbp+plogp+qed |
mumoinstruct:train:64bcd88aeec0bbbe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC[NH+]1CCN(C(=O)NC2C=CC(C(=O)[O-])C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CC1CCN(C(=O)NC2C=CC(C(=O)[O-])C2)CC1 </SMILES> | {"source_smiles": "CCC[NH+]1CCN(C(=O)NC2C=CC(C(=O)[O-])C2)CC1", "properties": {"plogp": {"source": -5.69, "target": -2.45, "change": 3.24}, "qed": {"source": 0.59, "target": 0.71, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.25, "target": 0.98, "change": 0.73}, "mutagenic... | bbbp+plogp+qed | CCC[NH+]1CCN(C(=O)NC2C=CC(C(=O)[O-])C2)CC1 | CC1CCN(C(=O)NC2C=CC(C(=O)[O-])C2)CC1 | {
"plogp": {
"source": -5.69,
"target": -2.45,
"change": 3.24
},
"qed": {
"source": 0.59,
"target": 0.71,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.25,
"target": 0.98,
"change": 0.73
},
"mutagenicity": {
... | 0 | train | seen | CC1CCN(C(=O)NC2C=CC(C(=O)[O-])C2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:8b534a0e9cfab2db | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)Cc1ccc(C[NH2+]Cc2cc3ccccc3[nH]c2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1ccccc1C[NH2+]Cc1cc2ccccc2[nH]c1=O </SMILES> | {"source_smiles": "C[NH+](C)Cc1ccc(C[NH2+]Cc2cc3ccccc3[nH]c2=O)cc1", "properties": {"plogp": {"source": -2.0, "target": 0.18, "change": 2.18}, "qed": {"source": 0.61, "target": 0.75, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.41, "target": 0.76, "change": 0.35}, "mut... | bbbp+plogp+qed | C[NH+](C)Cc1ccc(C[NH2+]Cc2cc3ccccc3[nH]c2=O)cc1 | Cc1ccccc1C[NH2+]Cc1cc2ccccc2[nH]c1=O | {
"plogp": {
"source": -2,
"target": 0.18,
"change": 2.18
},
"qed": {
"source": 0.61,
"target": 0.75,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.41,
"target": 0.76,
"change": 0.35
},
"mutagenicity": ... | 4 | train | seen | Cc1ccccc1C[NH2+]Cc1cc2ccccc2[nH]c1=O | bbbp+plogp+qed |
mumoinstruct:train:fe47434e2d28bd98 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCN(C(=O)C(=O)Nc2ccc3c(c2)C[NH+](C)C3)CC1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC1CCN(C(=O)C(=O)Nc2ccc3c(c2)C(=O)CCC3)CC1O </SMILES> | {"source_smiles": "CC1CCN(C(=O)C(=O)Nc2ccc3c(c2)C[NH+](C)C3)CC1O", "properties": {"plogp": {"source": -3.56, "target": -0.74, "change": 2.82}, "qed": {"source": 0.6, "target": 0.76, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.97, "change": 0.58}, "mutagen... | bbbp+plogp+qed | CC1CCN(C(=O)C(=O)Nc2ccc3c(c2)C[NH+](C)C3)CC1O | CC1CCN(C(=O)C(=O)Nc2ccc3c(c2)C(=O)CCC3)CC1O | {
"plogp": {
"source": -3.56,
"target": -0.74,
"change": 2.82
},
"qed": {
"source": 0.6,
"target": 0.76,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.97,
"change": 0.58
},
"mutagenicity": {
... | 0 | train | seen | CC1CCN(C(=O)C(=O)Nc2ccc3c(c2)C(=O)CCC3)CC1O | bbbp+plogp+qed |
mumoinstruct:train:ad7eccb3f471ab4f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CNC(=O)c1ccc(-c2nc(C3CC3)no2)cc1)Cn1cc[nH+]c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(C)C(C)CNC(=O)c1ccc(-c2nc(C3CC3)no2)cc1 </SMILES> | {"source_smiles": "CC(CNC(=O)c1ccc(-c2nc(C3CC3)no2)cc1)Cn1cc[nH+]c1", "properties": {"plogp": {"source": -0.69, "target": 1.49, "change": 2.18}, "qed": {"source": 0.71, "target": 0.88, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.96, "change": 0.23}, "muta... | bbbp+plogp+qed | CC(CNC(=O)c1ccc(-c2nc(C3CC3)no2)cc1)Cn1cc[nH+]c1 | CC(C)C(C)CNC(=O)c1ccc(-c2nc(C3CC3)no2)cc1 | {
"plogp": {
"source": -0.69,
"target": 1.49,
"change": 2.18
},
"qed": {
"source": 0.71,
"target": 0.88,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.96,
"change": 0.23
},
"mutagenicity": {
... | 5 | train | seen | CC(C)C(C)CNC(=O)c1ccc(-c2nc(C3CC3)no2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:79b2c28343611011 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C)CC(NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC(C)(C)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CCc1ccc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)cc1 </SMILES> | {"source_smiles": "CC1(C)CC(NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC(C)(C)N1", "properties": {"plogp": {"source": -0.21, "target": 1.28, "change": 1.49}, "qed": {"source": 0.72, "target": 0.9, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.89, "change": 0.39}, "muta... | bbbp+plogp+qed | CC1(C)CC(NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC(C)(C)N1 | CCc1ccc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)cc1 | {
"plogp": {
"source": -0.21,
"target": 1.28,
"change": 1.49
},
"qed": {
"source": 0.72,
"target": 0.9,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.89,
"change": 0.39
},
"mutagenicity": {
... | 0 | train | seen | CCc1ccc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:94571fd0c3e69efb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1nn(C)cc1NC(=O)C(=O)N1CCC(C[NH+](C)CC)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCc1nn(C)cc1NC(=O)C(=O)N1CCN(C2CCCC2)CC1 </SMILES> | {"source_smiles": "CCc1nn(C)cc1NC(=O)C(=O)N1CCC(C[NH+](C)CC)C1", "properties": {"plogp": {"source": -3.59, "target": -0.31, "change": 3.28}, "qed": {"source": 0.7, "target": 0.84, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.52, "target": 0.97, "change": 0.45}, "mutagen... | bbbp+plogp+qed | CCc1nn(C)cc1NC(=O)C(=O)N1CCC(C[NH+](C)CC)C1 | CCc1nn(C)cc1NC(=O)C(=O)N1CCN(C2CCCC2)CC1 | {
"plogp": {
"source": -3.59,
"target": -0.31,
"change": 3.28
},
"qed": {
"source": 0.7,
"target": 0.84,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.52,
"target": 0.97,
"change": 0.45
},
"mutagenicity"... | 2 | train | seen | CCc1nn(C)cc1NC(=O)C(=O)N1CCN(C2CCCC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:cd352399612b6b36 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCC1CC[NH+](CC(=O)NCC2COc3ccccc3O2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> O=C(C[NH+]1CCC2CCCCC2C1)NCC1COc2ccccc2O1 </SMILES> | {"source_smiles": "C[NH+](C)CCC1CC[NH+](CC(=O)NCC2COc3ccccc3O2)CC1", "properties": {"plogp": {"source": -4.3, "target": -2.44, "change": 1.86}, "qed": {"source": 0.57, "target": 0.86, "change": 0.29}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.64, "target": 0.9, "change": 0.26}, "mut... | bbbp+plogp+qed | C[NH+](C)CCC1CC[NH+](CC(=O)NCC2COc3ccccc3O2)CC1 | O=C(C[NH+]1CCC2CCCCC2C1)NCC1COc2ccccc2O1 | {
"plogp": {
"source": -4.3,
"target": -2.44,
"change": 1.86
},
"qed": {
"source": 0.57,
"target": 0.86,
"change": 0.29
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.64,
"target": 0.9,
"change": 0.26
},
"mutagenicity"... | 5 | train | seen | O=C(C[NH+]1CCC2CCCCC2C1)NCC1COc2ccccc2O1 | bbbp+plogp+qed |
mumoinstruct:train:b5476e6dd627f9a1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccc(F)cc1 </SMILES> | {"source_smiles": "COc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1", "properties": {"plogp": {"source": 0.58, "target": 1.62, "change": 1.04}, "qed": {"source": 0.47, "target": 0.66, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.32, "change": 0.32}, "bbbp": {"source": 0.57, "target": 0.92, "change": 0.3... | bbbp+plogp+qed | COc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1 | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccc(F)cc1 | {
"plogp": {
"source": 0.58,
"target": 1.62,
"change": 1.04
},
"qed": {
"source": 0.47,
"target": 0.66,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0.32,
"change": 0.32
},
"bbbp": {
"source": 0.57,
"target": 0.92,
"change": 0.35
},
"mutagenicity":... | 5 | train | seen | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:4ba342da0fd8d2bc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(C(CO)CO)CC4)no2)cc1C#N </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCNC4)no2)cc1C#N </SMILES> | {"source_smiles": "CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(C(CO)CO)CC4)no2)cc1C#N", "properties": {"plogp": {"source": -2.7, "target": 1.63, "change": 4.33}, "qed": {"source": 0.57, "target": 0.76, "change": 0.19}, "drd2": {"source": 0.43, "target": 0.02, "change": -0.41}, "bbbp": {"source": 0.37, "target": 0.58, "change": 0... | bbbp+plogp+qed | CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(C(CO)CO)CC4)no2)cc1C#N | CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCNC4)no2)cc1C#N | {
"plogp": {
"source": -2.7,
"target": 1.63,
"change": 4.33
},
"qed": {
"source": 0.57,
"target": 0.76,
"change": 0.19
},
"drd2": {
"source": 0.43,
"target": 0.02,
"change": -0.41
},
"bbbp": {
"source": 0.37,
"target": 0.58,
"change": 0.21
},
"mutagenici... | 5 | train | seen | CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCNC4)no2)cc1C#N | bbbp+plogp+qed |
mumoinstruct:train:dc75b42724e50c6b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=Cc1ccc(-c2ccc(C(=O)[O-])cn2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CC(C)NC(=O)c1ccc(-c2ccc(C=O)cc2)nc1 </SMILES> | {"source_smiles": "O=Cc1ccc(-c2ccc(C(=O)[O-])cn2)cc1", "properties": {"plogp": {"source": -0.15, "target": 1.69, "change": 1.84}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.23, "target": 0.69, "change": 0.46}, "mutagenicity": {"so... | bbbp+plogp+qed | O=Cc1ccc(-c2ccc(C(=O)[O-])cn2)cc1 | CC(C)NC(=O)c1ccc(-c2ccc(C=O)cc2)nc1 | {
"plogp": {
"source": -0.15,
"target": 1.69,
"change": 1.84
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.23,
"target": 0.69,
"change": 0.46
},
"mutagenicity": {
... | 0 | train | seen | CC(C)NC(=O)c1ccc(-c2ccc(C=O)cc2)nc1 | bbbp+plogp+qed |
mumoinstruct:train:5d5c4bdfddee1fea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CS(=O)(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1", "properties": {"plogp": {"source": -1.02, "target": 0.08, "change": 1.1}, "qed": {"source": 0.64, "target": 0.77, "change": 0.13}, "drd2": {"source": 0.28, "target": 0.93, "change": 0.65}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21},... | bbbp+plogp+qed | O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | CS(=O)(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": -1.02,
"target": 0.08,
"change": 1.1
},
"qed": {
"source": 0.64,
"target": 0.77,
"change": 0.13
},
"drd2": {
"source": 0.28,
"target": 0.93,
"change": 0.65
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenicit... | 4 | train | seen | CS(=O)(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:7097a51fa6da17e2 | 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(NC1CCCCC1)C1CCC[NH+](C2CCN(Cc3ccncc3)CC2)C1 </SMILES> | {"source_smiles": "O=C(NCC[NH+]1CCCC1)C1CCC[NH+](C2CCN(Cc3ccncc3)CC2)C1", "properties": {"plogp": {"source": -4.48, "target": -1.4, "change": 3.08}, "qed": {"source": 0.56, "target": 0.81, "change": 0.25}, "drd2": {"source": 0.07, "target": 0.05, "change": -0.02}, "bbbp": {"source": 0.12, "target": 0.6, "change": 0.48}... | bbbp+plogp+qed | O=C(NCC[NH+]1CCCC1)C1CCC[NH+](C2CCN(Cc3ccncc3)CC2)C1 | O=C(NC1CCCCC1)C1CCC[NH+](C2CCN(Cc3ccncc3)CC2)C1 | {
"plogp": {
"source": -4.48,
"target": -1.4,
"change": 3.08
},
"qed": {
"source": 0.56,
"target": 0.81,
"change": 0.25
},
"drd2": {
"source": 0.07,
"target": 0.05,
"change": -0.02
},
"bbbp": {
"source": 0.12,
"target": 0.6,
"change": 0.48
},
"mutagenici... | 2 | train | seen | O=C(NC1CCCCC1)C1CCC[NH+](C2CCN(Cc3ccncc3)CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:ab2567a6a8e907b7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](CCNC(=O)NC(c1ccc(Cl)cc1)c1ncon1)C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> O=C(NCC1CCCO1)NC(c1ccc(Cl)cc1)c1ncon1 </SMILES> | {"source_smiles": "C[NH+](CCNC(=O)NC(c1ccc(Cl)cc1)c1ncon1)C1CC1", "properties": {"plogp": {"source": -2.49, "target": -0.27, "change": 2.22}, "qed": {"source": 0.69, "target": 0.87, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.94, "change": 0.41}, "mutagen... | bbbp+plogp+qed | C[NH+](CCNC(=O)NC(c1ccc(Cl)cc1)c1ncon1)C1CC1 | O=C(NCC1CCCO1)NC(c1ccc(Cl)cc1)c1ncon1 | {
"plogp": {
"source": -2.49,
"target": -0.27,
"change": 2.22
},
"qed": {
"source": 0.69,
"target": 0.87,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.94,
"change": 0.41
},
"mutagenicity": {
... | 2 | train | seen | O=C(NCC1CCCO1)NC(c1ccc(Cl)cc1)c1ncon1 | bbbp+plogp+qed |
mumoinstruct:train:aadedf5f883993c0 | 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(c2ccc(C)c(C)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": 0.29, "change": 1.36}, "qed": {"source": 0.75, "target": 0.9, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.97, "change": 0.28}, ... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(S(C)(=O)=O)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(C)c(C)c2)C(=O)O1 | {
"plogp": {
"source": -1.07,
"target": 0.29,
"change": 1.36
},
"qed": {
"source": 0.75,
"target": 0.9,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.97,
"change": 0.28
},
"mutagenicity": {
... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(C)c(C)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:d0b31fc916ad9ccf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCCCC1[NH+]1CCC(NCC2CCC(C(N)=O)O2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC1CCCCC1[NH+]1CCC(NCC2CCC(c3ccccc3)O2)CC1 </SMILES> | {"source_smiles": "CC1CCCCC1[NH+]1CCC(NCC2CCC(C(N)=O)O2)CC1", "properties": {"plogp": {"source": -3.69, "target": -1.18, "change": 2.51}, "qed": {"source": 0.68, "target": 0.85, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.04, "change": 0.04}, "bbbp": {"source": 0.45, "target": 0.77, "change": 0.32}, "mutagenic... | bbbp+plogp+qed | CC1CCCCC1[NH+]1CCC(NCC2CCC(C(N)=O)O2)CC1 | CC1CCCCC1[NH+]1CCC(NCC2CCC(c3ccccc3)O2)CC1 | {
"plogp": {
"source": -3.69,
"target": -1.18,
"change": 2.51
},
"qed": {
"source": 0.68,
"target": 0.85,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0.04,
"change": 0.04
},
"bbbp": {
"source": 0.45,
"target": 0.77,
"change": 0.32
},
"mutagenicity... | 0 | train | seen | CC1CCCCC1[NH+]1CCC(NCC2CCC(c3ccccc3)O2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:71a1d0f25718805c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNCC(=O)NC1c2cc(C#N)ccc2OC(C)(C)C1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CCOC(=O)NC1c2cc(C#N)ccc2OC(C)(C)C1O </SMILES> | {"source_smiles": "CNCC(=O)NC1c2cc(C#N)ccc2OC(C)(C)C1O", "properties": {"plogp": {"source": -1.6, "target": -0.49, "change": 1.11}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.18, "target": 0.64, "change": 0.46}, "mutagenicity":... | bbbp+plogp+qed | CNCC(=O)NC1c2cc(C#N)ccc2OC(C)(C)C1O | CCOC(=O)NC1c2cc(C#N)ccc2OC(C)(C)C1O | {
"plogp": {
"source": -1.6,
"target": -0.49,
"change": 1.11
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.18,
"target": 0.64,
"change": 0.46
},
"mutagenicity... | 5 | train | seen | CCOC(=O)NC1c2cc(C#N)ccc2OC(C)(C)C1O | bbbp+plogp+qed |
mumoinstruct:train:eb92ae6e969ceaed | 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)Nc1ccccc1Cl </SMILES> | {"source_smiles": "NS(=O)(=O)c1cc(Cl)c(NC(=O)COC(=O)c2ccccn2)c(Cl)c1", "properties": {"plogp": {"source": 0.73, "target": 1.83, "change": 1.1}, "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": 0.98, "change": 0.24}, "mutag... | bbbp+plogp+qed | NS(=O)(=O)c1cc(Cl)c(NC(=O)COC(=O)c2ccccn2)c(Cl)c1 | O=C(COC(=O)c1ccccn1)Nc1ccccc1Cl | {
"plogp": {
"source": 0.73,
"target": 1.83,
"change": 1.1
},
"qed": {
"source": 0.73,
"target": 0.88,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.74,
"target": 0.98,
"change": 0.24
},
"mutagenicity": {
... | 2 | train | seen | O=C(COC(=O)c1ccccn1)Nc1ccccc1Cl | bbbp+plogp+qed |
mumoinstruct:train:f79cd6379a9c03c3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S1(=O)N=C(NCCNC2=NS(=O)(=O)c3ccccc32)c2ccccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=S1(=O)N=C(NCc2ccccc2)c2ccccc21 </SMILES> | {"source_smiles": "O=S1(=O)N=C(NCCNC2=NS(=O)(=O)c3ccccc32)c2ccccc21", "properties": {"plogp": {"source": -0.78, "target": 1.03, "change": 1.81}, "qed": {"source": 0.74, "target": 0.91, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.49, "target": 0.86, "change": 0.37}, "m... | bbbp+plogp+qed | O=S1(=O)N=C(NCCNC2=NS(=O)(=O)c3ccccc32)c2ccccc21 | O=S1(=O)N=C(NCc2ccccc2)c2ccccc21 | {
"plogp": {
"source": -0.78,
"target": 1.03,
"change": 1.81
},
"qed": {
"source": 0.74,
"target": 0.91,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.49,
"target": 0.86,
"change": 0.37
},
"mutagenicity... | 5 | train | seen | O=S1(=O)N=C(NCc2ccccc2)c2ccccc21 | bbbp+plogp+qed |
mumoinstruct:train:587d31af798b80a2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CNS(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> O=C(c1ccc(S(=O)(=O)NC2CC2)cc1)N1CCOCC1 </SMILES> | {"source_smiles": "O=C(CNS(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1)N1CCOCC1", "properties": {"plogp": {"source": -0.94, "target": 0.27, "change": 1.21}, "qed": {"source": 0.7, "target": 0.88, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.89, "change": 0.31}, "mutage... | bbbp+plogp+qed | O=C(CNS(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1)N1CCOCC1 | O=C(c1ccc(S(=O)(=O)NC2CC2)cc1)N1CCOCC1 | {
"plogp": {
"source": -0.94,
"target": 0.27,
"change": 1.21
},
"qed": {
"source": 0.7,
"target": 0.88,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.89,
"change": 0.31
},
"mutagenicity": {
... | 4 | train | seen | O=C(c1ccc(S(=O)(=O)NC2CC2)cc1)N1CCOCC1 | bbbp+plogp+qed |
mumoinstruct:train:e6dc6ae2fa2f44e3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cnn(CC2CCC[NH2+]C2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only conta... | <SMILES> Cc1ccc(C=Cc2cnn(CC3CCC[NH2+]C3)c2)cc1 </SMILES> | {"source_smiles": "Cc1cnn(CC2CCC[NH2+]C2)c1", "properties": {"plogp": {"source": -3.1, "target": -0.76, "change": 2.34}, "qed": {"source": 0.69, "target": 0.92, "change": 0.23}, "drd2": {"source": 0.05, "target": 0.03, "change": -0.02}, "bbbp": {"source": 0.65, "target": 0.88, "change": 0.23}, "mutagenicity": {"source"... | bbbp+plogp+qed | Cc1cnn(CC2CCC[NH2+]C2)c1 | Cc1ccc(C=Cc2cnn(CC3CCC[NH2+]C3)c2)cc1 | {
"plogp": {
"source": -3.1,
"target": -0.76,
"change": 2.34
},
"qed": {
"source": 0.69,
"target": 0.92,
"change": 0.23
},
"drd2": {
"source": 0.05,
"target": 0.03,
"change": -0.02
},
"bbbp": {
"source": 0.65,
"target": 0.88,
"change": 0.23
},
"mutagenic... | 2 | train | seen | Cc1ccc(C=Cc2cnn(CC3CCC[NH2+]C3)c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:f19a896cd9a707fd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> O=C(O)c1cn(C2CC2)c2c(F)c(N3CCC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "CNCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCO1", "properties": {"plogp": {"source": -0.53, "target": 0.93, "change": 1.46}, "qed": {"source": 0.81, "target": 0.94, "change": 0.13}, "drd2": {"source": 0.03, "target": 0.01, "change": -0.02}, "bbbp": {"source": 0.39, "target": 0.67, "change": 0.28},... | bbbp+plogp+qed | CNCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCO1 | O=C(O)c1cn(C2CC2)c2c(F)c(N3CCC3)c(F)cc2c1=O | {
"plogp": {
"source": -0.53,
"target": 0.93,
"change": 1.46
},
"qed": {
"source": 0.81,
"target": 0.94,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 0.01,
"change": -0.02
},
"bbbp": {
"source": 0.39,
"target": 0.67,
"change": 0.28
},
"mutagenic... | 0 | train | seen | O=C(O)c1cn(C2CC2)c2c(F)c(N3CCC3)c(F)cc2c1=O | bbbp+plogp+qed |
mumoinstruct:train:ffe8e30e5fb4171b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCO)NCC(c1ccccc1)[NH+]1CCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> O=C(NCC(c1ccccc1)[NH+]1CCCC1)Nc1ccc(F)cc1 </SMILES> | {"source_smiles": "O=C(NCCO)NCC(c1ccccc1)[NH+]1CCCC1", "properties": {"plogp": {"source": -2.81, "target": -0.46, "change": 2.35}, "qed": {"source": 0.58, "target": 0.78, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.35, "target": 0.76, "change": 0.41}, "mutagenicity": {... | bbbp+plogp+qed | O=C(NCCO)NCC(c1ccccc1)[NH+]1CCCC1 | O=C(NCC(c1ccccc1)[NH+]1CCCC1)Nc1ccc(F)cc1 | {
"plogp": {
"source": -2.81,
"target": -0.46,
"change": 2.35
},
"qed": {
"source": 0.58,
"target": 0.78,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.35,
"target": 0.76,
"change": 0.41
},
"mutagenicity... | 0 | train | seen | O=C(NCC(c1ccccc1)[NH+]1CCCC1)Nc1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:5aeb399720e55741 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCC(N(CC(=O)[O-])C(C)(C)C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CC(C)NC(=O)CN(C1CC[NH+](C)CC1)C(C)(C)C </SMILES> | {"source_smiles": "C[NH+]1CCC(N(CC(=O)[O-])C(C)(C)C)CC1", "properties": {"plogp": {"source": -4.78, "target": -2.55, "change": 2.23}, "qed": {"source": 0.64, "target": 0.77, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.52, "target": 0.84, "change": 0.32}, "mutagenicity... | bbbp+plogp+qed | C[NH+]1CCC(N(CC(=O)[O-])C(C)(C)C)CC1 | CC(C)NC(=O)CN(C1CC[NH+](C)CC1)C(C)(C)C | {
"plogp": {
"source": -4.78,
"target": -2.55,
"change": 2.23
},
"qed": {
"source": 0.64,
"target": 0.77,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.52,
"target": 0.84,
"change": 0.32
},
"mutagenicit... | 2 | train | seen | CC(C)NC(=O)CN(C1CC[NH+](C)CC1)C(C)(C)C | bbbp+plogp+qed |
mumoinstruct:train:f1b128dedc74c44a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and in... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(C(F)(F)F)cc1 </SMILES> | {"source_smiles": "CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.4, "target": -18.97, "change": 2.43}, "qed": {"source": 0.29, "target": 0.58, "change": 0.29}, "drd2": {"source": 0.02, "target": 0.53, "change": 0.51}, "bbbp": {"source": 0.62, "target": 0.89,... | bbbp+plogp+qed | CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(C(F)(F)F)cc1 | {
"plogp": {
"source": -21.4,
"target": -18.97,
"change": 2.43
},
"qed": {
"source": 0.29,
"target": 0.58,
"change": 0.29
},
"drd2": {
"source": 0.02,
"target": 0.53,
"change": 0.51
},
"bbbp": {
"source": 0.62,
"target": 0.89,
"change": 0.27
},
"mutageni... | 1 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(C(F)(F)F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:24d917441fa3fe43 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)c1nc(C(=O)NCc2cn[nH]c2)n[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> Cc1cc(CNC(=O)c2n[nH]c(C(C)C)n2)cc(C)c1F </SMILES> | {"source_smiles": "CC(C)c1nc(C(=O)NCc2cn[nH]c2)n[nH]1", "properties": {"plogp": {"source": -0.98, "target": 0.73, "change": 1.71}, "qed": {"source": 0.72, "target": 0.91, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.61, "target": 0.95, "change": 0.34}, "mutagenicity": ... | bbbp+plogp+qed | CC(C)c1nc(C(=O)NCc2cn[nH]c2)n[nH]1 | Cc1cc(CNC(=O)c2n[nH]c(C(C)C)n2)cc(C)c1F | {
"plogp": {
"source": -0.98,
"target": 0.73,
"change": 1.71
},
"qed": {
"source": 0.72,
"target": 0.91,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.61,
"target": 0.95,
"change": 0.34
},
"mutagenicity... | 4 | train | seen | Cc1cc(CNC(=O)c2n[nH]c(C(C)C)n2)cc(C)c1F | bbbp+plogp+qed |
mumoinstruct:train:0343fc636140ae5d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)C(NCCc2c[nH]c5ccccc25)=CC4=NCC3)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> O=C1C(NCCc2c[nH]c3ccccc23)=CC2=NCCc3c[nH]c1c32 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)C(NCCc2c[nH]c5ccccc25)=CC4=NCC3)cc1", "properties": {"plogp": {"source": -16.43, "target": 0.29, "change": 16.72}, "qed": {"source": 0.44, "target": 0.69, "change": 0.25}, "drd2": {"source": 0.01, "target": 0.25, "change": 0.24}, "bbbp": {"source": 0.58, "target": 0.92, ... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)C(NCCc2c[nH]c5ccccc25)=CC4=NCC3)cc1 | O=C1C(NCCc2c[nH]c3ccccc23)=CC2=NCCc3c[nH]c1c32 | {
"plogp": {
"source": -16.43,
"target": 0.29,
"change": 16.72
},
"qed": {
"source": 0.44,
"target": 0.69,
"change": 0.25
},
"drd2": {
"source": 0.01,
"target": 0.25,
"change": 0.24
},
"bbbp": {
"source": 0.58,
"target": 0.92,
"change": 0.34
},
"mutageni... | 1 | train | seen | O=C1C(NCCc2c[nH]c3ccccc23)=CC2=NCCc3c[nH]c1c32 | bbbp+plogp+qed |
mumoinstruct:train:914be9c008d07958 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NNC(=O)c1ccoc1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1Cl </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NNC(=O)c1ccoc1C", "properties": {"plogp": {"source": 0.04, "target": 1.85, "change": 1.81}, "qed": {"source": 0.73, "target": 0.86, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.25, "target": 0.92, "change": 0.67}, "mutag... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NNC(=O)c1ccoc1C | Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1Cl | {
"plogp": {
"source": 0.04,
"target": 1.85,
"change": 1.81
},
"qed": {
"source": 0.73,
"target": 0.86,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.25,
"target": 0.92,
"change": 0.67
},
"mutagenicity": {
... | 2 | train | seen | Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1Cl | bbbp+plogp+qed |
mumoinstruct:train:3d2f2e4b904d5e8e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> O=C(O)c1cn(C2CC2)c2c(F)c(N3CCC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "CCNCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCO1", "properties": {"plogp": {"source": -0.26, "target": 0.93, "change": 1.19}, "qed": {"source": 0.76, "target": 0.94, "change": 0.18}, "drd2": {"source": 0.05, "target": 0.01, "change": -0.04}, "bbbp": {"source": 0.41, "target": 0.67, "change": 0.26}... | bbbp+plogp+qed | CCNCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCO1 | O=C(O)c1cn(C2CC2)c2c(F)c(N3CCC3)c(F)cc2c1=O | {
"plogp": {
"source": -0.26,
"target": 0.93,
"change": 1.19
},
"qed": {
"source": 0.76,
"target": 0.94,
"change": 0.18
},
"drd2": {
"source": 0.05,
"target": 0.01,
"change": -0.04
},
"bbbp": {
"source": 0.41,
"target": 0.67,
"change": 0.26
},
"mutagenic... | 1 | train | seen | O=C(O)c1cn(C2CC2)c2c(F)c(N3CCC3)c(F)cc2c1=O | bbbp+plogp+qed |
mumoinstruct:train:f043d8a4acecdc3d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(C)([NH3+])C(=O)NC(C)CO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> CCCCC(C)NC(=O)C(C)([NH3+])CC </SMILES> | {"source_smiles": "CCC(C)([NH3+])C(=O)NC(C)CO", "properties": {"plogp": {"source": -3.72, "target": -1.72, "change": 2.0}, "qed": {"source": 0.51, "target": 0.66, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.93, "change": 0.44}, "mutagenicity": {"source": ... | bbbp+plogp+qed | CCC(C)([NH3+])C(=O)NC(C)CO | CCCCC(C)NC(=O)C(C)([NH3+])CC | {
"plogp": {
"source": -3.72,
"target": -1.72,
"change": 2
},
"qed": {
"source": 0.51,
"target": 0.66,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.93,
"change": 0.44
},
"mutagenicity": {
... | 1 | train | seen | CCCCC(C)NC(=O)C(C)([NH3+])CC | bbbp+plogp+qed |
mumoinstruct:train:def496178d6cefcb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1ccc(C(=O)NC2CC[NH2+]C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CCOc1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1 </SMILES> | {"source_smiles": "CCOc1ccc(C(=O)NC2CC[NH2+]C2)cc1", "properties": {"plogp": {"source": -1.82, "target": 1.7, "change": 3.52}, "qed": {"source": 0.78, "target": 0.9, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.44, "target": 0.85, "change": 0.41}, "mutagenicity": {"source... | bbbp+plogp+qed | CCOc1ccc(C(=O)NC2CC[NH2+]C2)cc1 | CCOc1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1 | {
"plogp": {
"source": -1.82,
"target": 1.7,
"change": 3.52
},
"qed": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.44,
"target": 0.85,
"change": 0.41
},
"mutagenicity": {
... | 5 | train | seen | CCOc1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:3d169e68d9af8d84 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [O-]C1CC([NH2+]C2CCCCC2C2CCCC[NH2+]2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CC1CCC([NH2+]C2CCCCC2C2CCCC[NH2+]2)CC1 </SMILES> | {"source_smiles": "[O-]C1CC([NH2+]C2CCCCC2C2CCCC[NH2+]2)C1", "properties": {"plogp": {"source": -5.62, "target": -3.04, "change": 2.58}, "qed": {"source": 0.67, "target": 0.79, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.42, "target": 0.77, "change": 0.35}, "mutagenici... | bbbp+plogp+qed | [O-]C1CC([NH2+]C2CCCCC2C2CCCC[NH2+]2)C1 | CC1CCC([NH2+]C2CCCCC2C2CCCC[NH2+]2)CC1 | {
"plogp": {
"source": -5.62,
"target": -3.04,
"change": 2.58
},
"qed": {
"source": 0.67,
"target": 0.79,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.42,
"target": 0.77,
"change": 0.35
},
"mutagenicity... | 2 | train | seen | CC1CCC([NH2+]C2CCCCC2C2CCCC[NH2+]2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:28b9c1faee6d44be | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1)Nc1ccsc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> O=C(NCc1ccc(N2CCN(C3CC3)CC2)cc1)Nc1ccsc1 </SMILES> | {"source_smiles": "O=C(NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1)Nc1ccsc1", "properties": {"plogp": {"source": -0.36, "target": 1.84, "change": 2.2}, "qed": {"source": 0.73, "target": 0.86, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.2, "change": 0.19}, "bbbp": {"source": 0.72, "target": 0.97, "change": 0.25}, "mutage... | bbbp+plogp+qed | O=C(NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1)Nc1ccsc1 | O=C(NCc1ccc(N2CCN(C3CC3)CC2)cc1)Nc1ccsc1 | {
"plogp": {
"source": -0.36,
"target": 1.84,
"change": 2.2
},
"qed": {
"source": 0.73,
"target": 0.86,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.2,
"change": 0.19
},
"bbbp": {
"source": 0.72,
"target": 0.97,
"change": 0.25
},
"mutagenicity... | 5 | train | seen | O=C(NCc1ccc(N2CCN(C3CC3)CC2)cc1)Nc1ccsc1 | bbbp+plogp+qed |
mumoinstruct:train:6f4725ae20cad2c6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> OC(CNCCOc1ccc(F)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NO", "properties": {"plogp": {"source": -0.2, "target": 1.03, "change": 1.23}, "qed": {"source": 0.25, "target": 0.7, "change": 0.45}, "drd2": {"source": 0.32, "target": 0.85, "change": 0.53}, "bbbp": {"source": 0.43, "target": 0.8, "change": 0.37}, "mutagenicity":... | bbbp+plogp+qed | O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NO | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | {
"plogp": {
"source": -0.2,
"target": 1.03,
"change": 1.23
},
"qed": {
"source": 0.25,
"target": 0.7,
"change": 0.45
},
"drd2": {
"source": 0.32,
"target": 0.85,
"change": 0.53
},
"bbbp": {
"source": 0.43,
"target": 0.8,
"change": 0.37
},
"mutagenicity"... | 5 | train | seen | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:111144758549119f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCC(NC(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC1OCCC1C(=O)Nc1ncc(Cc2cccc(Cl)c2)s1 </SMILES> | {"source_smiles": "C[NH+]1CCC(NC(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)CC1", "properties": {"plogp": {"source": -0.33, "target": 0.86, "change": 1.19}, "qed": {"source": 0.78, "target": 0.92, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.74, "target": 0.97, "change": 0.23}, "mutag... | bbbp+plogp+qed | C[NH+]1CCC(NC(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)CC1 | CC1OCCC1C(=O)Nc1ncc(Cc2cccc(Cl)c2)s1 | {
"plogp": {
"source": -0.33,
"target": 0.86,
"change": 1.19
},
"qed": {
"source": 0.78,
"target": 0.92,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.74,
"target": 0.97,
"change": 0.23
},
"mutagenicity... | 2 | train | seen | CC1OCCC1C(=O)Nc1ncc(Cc2cccc(Cl)c2)s1 | bbbp+plogp+qed |
mumoinstruct:train:d4063b432ee43f10 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NS(=O)(=O)c2ccc(S(C)(=O)=O)c(F)c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> C[NH+](C)C1CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)C1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NS(=O)(=O)c2ccc(S(C)(=O)=O)c(F)c2)C1", "properties": {"plogp": {"source": -3.0, "target": -1.77, "change": 1.23}, "qed": {"source": 0.74, "target": 0.86, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.33, "target": 0.56, "change": 0.23}, ... | bbbp+plogp+qed | C[NH+](C)C1CCC(NS(=O)(=O)c2ccc(S(C)(=O)=O)c(F)c2)C1 | C[NH+](C)C1CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)C1 | {
"plogp": {
"source": -3,
"target": -1.77,
"change": 1.23
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.33,
"target": 0.56,
"change": 0.23
},
"mutagenicity": ... | 1 | train | seen | C[NH+](C)C1CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:3f2ffc02ca7ab6c0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1CCCN1CC(O)C[NH+]1CCC(CSc2ccccc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> O=C1CCCCN1C[NH+]1CCC(CSc2ccccc2)C1 </SMILES> | {"source_smiles": "O=C1CCCN1CC(O)C[NH+]1CCC(CSc2ccccc2)C1", "properties": {"plogp": {"source": -2.73, "target": -1.71, "change": 1.02}, "qed": {"source": 0.72, "target": 0.84, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.17, "target": 0.9, "change": 0.73}, "mutagenicity":... | bbbp+plogp+qed | O=C1CCCN1CC(O)C[NH+]1CCC(CSc2ccccc2)C1 | O=C1CCCCN1C[NH+]1CCC(CSc2ccccc2)C1 | {
"plogp": {
"source": -2.73,
"target": -1.71,
"change": 1.02
},
"qed": {
"source": 0.72,
"target": 0.84,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.17,
"target": 0.9,
"change": 0.73
},
"mutagenicity": {
... | 2 | train | seen | O=C1CCCCN1C[NH+]1CCC(CSc2ccccc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:03b9f4df8c6d52ff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc3c(c2)CCN(C(=O)CO)CC3)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(=O)NCC1CN(c2ccc3c(c2)CCC3=O)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc3c(c2)CCN(C(=O)CO)CC3)C(=O)O1", "properties": {"plogp": {"source": -4.83, "target": -0.41, "change": 4.42}, "qed": {"source": 0.79, "target": 0.91, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.62, "target": 0.97, "change": 0.35}, "muta... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc3c(c2)CCN(C(=O)CO)CC3)C(=O)O1 | CC(=O)NCC1CN(c2ccc3c(c2)CCC3=O)C(=O)O1 | {
"plogp": {
"source": -4.83,
"target": -0.41,
"change": 4.42
},
"qed": {
"source": 0.79,
"target": 0.91,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 0.97,
"change": 0.35
},
"mutagenicity": {
... | 5 | train | seen | CC(=O)NCC1CN(c2ccc3c(c2)CCC3=O)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:748ebe24118372a5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)Nc2ccc(NC(=O)NCc3ccco3)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC1CCCC1NC(=O)Nc1ccc(NC(=O)NCc2ccco2)cc1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)Nc2ccc(NC(=O)NCc3ccco3)cc2)C1", "properties": {"plogp": {"source": -0.98, "target": 1.53, "change": 2.51}, "qed": {"source": 0.52, "target": 0.65, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.3, "target": 0.82, "change": 0.52}, "... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)Nc2ccc(NC(=O)NCc3ccco3)cc2)C1 | CC1CCCC1NC(=O)Nc1ccc(NC(=O)NCc2ccco2)cc1 | {
"plogp": {
"source": -0.98,
"target": 1.53,
"change": 2.51
},
"qed": {
"source": 0.52,
"target": 0.65,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.3,
"target": 0.82,
"change": 0.52
},
"mutagenicity"... | 4 | train | seen | CC1CCCC1NC(=O)Nc1ccc(NC(=O)NCc2ccco2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:46b443afdac291d1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc(O)nc(O)c1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> Cc1noc(C)c1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 </SMILES> | {"source_smiles": "Cc1nc(O)nc(O)c1S(=O)(=O)Nc1cccc(C(F)(F)F)c1", "properties": {"plogp": {"source": 0.3, "target": 1.7, "change": 1.4}, "qed": {"source": 0.78, "target": 0.94, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.94, "change": 0.27}, "mutagenicity"... | bbbp+plogp+qed | Cc1nc(O)nc(O)c1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 | Cc1noc(C)c1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 | {
"plogp": {
"source": 0.3,
"target": 1.7,
"change": 1.4
},
"qed": {
"source": 0.78,
"target": 0.94,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.94,
"change": 0.27
},
"mutagenicity": {
"s... | 0 | train | seen | Cc1noc(C)c1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 | bbbp+plogp+qed |
mumoinstruct:train:1d78656e873aa8d3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CC(=O)Nc1ccc(OCc2ccccc2)cc1)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> COCC(=O)Nc1ccc(OCc2ccccc2)cc1 </SMILES> | {"source_smiles": "NC(CC(=O)Nc1ccc(OCc2ccccc2)cc1)C(=O)O", "properties": {"plogp": {"source": 0.94, "target": 2.35, "change": 1.41}, "qed": {"source": 0.73, "target": 0.88, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.95, "change": 0.3}, "mutagenicity": {"... | bbbp+plogp+qed | NC(CC(=O)Nc1ccc(OCc2ccccc2)cc1)C(=O)O | COCC(=O)Nc1ccc(OCc2ccccc2)cc1 | {
"plogp": {
"source": 0.94,
"target": 2.35,
"change": 1.41
},
"qed": {
"source": 0.73,
"target": 0.88,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.95,
"change": 0.3
},
"mutagenicity": {
... | 2 | train | seen | COCC(=O)Nc1ccc(OCc2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:715cd76d312f4933 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(-n3cnc(CO)n3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CC(=O)NCC1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(-n3cnc(CO)n3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.51, "target": -0.17, "change": 1.34}, "qed": {"source": 0.81, "target": 0.93, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.89, "change": 0.31}, "mutag... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(-n3cnc(CO)n3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.51,
"target": -0.17,
"change": 1.34
},
"qed": {
"source": 0.81,
"target": 0.93,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.89,
"change": 0.31
},
"mutagenicity": {
... | 0 | train | seen | CC(=O)NCC1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:80ec6a095243e2e6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6CC=C)C2O8)CCC3(O)C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (pena... | <SMILES> C=CCN1CCC23c4c5ccc(O)c4OC2C(=NNC(=O)c2ccccc2)CCC3(O)C1C5 </SMILES> | {"source_smiles": "C=CCN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6CC=C)C2O8)CCC3(O)C1C5", "properties": {"plogp": {"source": -28.59, "target": -26.81, "change": 1.78}, "qed": {"source": 0.29, "target": 0.5, "change": 0.21}, "drd2": {"source": 0.03, "target": 0.41, "change": 0.38}, "bbbp": {"source": 0.6... | bbbp+plogp+qed | C=CCN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6CC=C)C2O8)CCC3(O)C1C5 | C=CCN1CCC23c4c5ccc(O)c4OC2C(=NNC(=O)c2ccccc2)CCC3(O)C1C5 | {
"plogp": {
"source": -28.59,
"target": -26.81,
"change": 1.78
},
"qed": {
"source": 0.29,
"target": 0.5,
"change": 0.21
},
"drd2": {
"source": 0.03,
"target": 0.41,
"change": 0.38
},
"bbbp": {
"source": 0.62,
"target": 0.84,
"change": 0.22
},
"mutageni... | 5 | train | seen | C=CCN1CCC23c4c5ccc(O)c4OC2C(=NNC(=O)c2ccccc2)CCC3(O)C1C5 | bbbp+plogp+qed |
mumoinstruct:train:7b7cc949323ead54 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCCNS3(=O)=O)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(=O)NCC1CN(c2ccc(-n3ccnc3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCCNS3(=O)=O)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.71, "target": -0.36, "change": 1.35}, "qed": {"source": 0.78, "target": 0.93, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.86, "change": 0.35}, "mut... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCCNS3(=O)=O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3ccnc3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.71,
"target": -0.36,
"change": 1.35
},
"qed": {
"source": 0.78,
"target": 0.93,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.86,
"change": 0.35
},
"mutagenicity": {
... | 5 | train | seen | CC(=O)NCC1CN(c2ccc(-n3ccnc3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:e020294c853c46ce | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC[NH+]1CCCN(C(=O)NC2CCc3c(O)cccc32)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CCOC1CCCN(C(=O)NC2CCc3c(O)cccc32)C1 </SMILES> | {"source_smiles": "CCC[NH+]1CCCN(C(=O)NC2CCc3c(O)cccc32)CC1", "properties": {"plogp": {"source": -5.76, "target": 0.18, "change": 5.94}, "qed": {"source": 0.78, "target": 0.9, "change": 0.12}, "drd2": {"source": 0.07, "target": 0.01, "change": -0.06}, "bbbp": {"source": 0.6, "target": 0.99, "change": 0.39}, "mutagenici... | bbbp+plogp+qed | CCC[NH+]1CCCN(C(=O)NC2CCc3c(O)cccc32)CC1 | CCOC1CCCN(C(=O)NC2CCc3c(O)cccc32)C1 | {
"plogp": {
"source": -5.76,
"target": 0.18,
"change": 5.94
},
"qed": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"drd2": {
"source": 0.07,
"target": 0.01,
"change": -0.06
},
"bbbp": {
"source": 0.6,
"target": 0.99,
"change": 0.39
},
"mutagenicit... | 0 | train | seen | CCOC1CCCN(C(=O)NC2CCc3c(O)cccc32)C1 | bbbp+plogp+qed |
mumoinstruct:train:8f620f577dc33422 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)C1CC(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)=NO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(=O)NCC1CN(c2ccc(-c3nnc(C)s3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CNC(=O)C1CC(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)=NO1", "properties": {"plogp": {"source": -1.64, "target": 0.02, "change": 1.66}, "qed": {"source": 0.78, "target": 0.91, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.63, "target": 0.84, "change": 0.21}, "mutag... | bbbp+plogp+qed | CNC(=O)C1CC(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)=NO1 | CC(=O)NCC1CN(c2ccc(-c3nnc(C)s3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.64,
"target": 0.02,
"change": 1.66
},
"qed": {
"source": 0.78,
"target": 0.91,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.63,
"target": 0.84,
"change": 0.21
},
"mutagenicity": {
... | 5 | train | seen | CC(=O)NCC1CN(c2ccc(-c3nnc(C)s3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:397990d9b34237a2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CO)NC(=O)Nc1ccc[nH+]c1N1CCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> CC(NC(=O)Nc1ccc[nH+]c1N1CCCC1)c1ccccn1 </SMILES> | {"source_smiles": "CC(CO)NC(=O)Nc1ccc[nH+]c1N1CCCC1", "properties": {"plogp": {"source": -2.01, "target": -0.51, "change": 1.5}, "qed": {"source": 0.75, "target": 0.91, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.77, "change": 0.22}, "mutagenicity": {"sou... | bbbp+plogp+qed | CC(CO)NC(=O)Nc1ccc[nH+]c1N1CCCC1 | CC(NC(=O)Nc1ccc[nH+]c1N1CCCC1)c1ccccn1 | {
"plogp": {
"source": -2.01,
"target": -0.51,
"change": 1.5
},
"qed": {
"source": 0.75,
"target": 0.91,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.77,
"change": 0.22
},
"mutagenicity": {
... | 5 | train | seen | CC(NC(=O)Nc1ccc[nH+]c1N1CCCC1)c1ccccn1 | bbbp+plogp+qed |
mumoinstruct:train:14f038e9cd88c1e1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CC(NC1CCCC([NH3+])C1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CC(NC1CCCC([NH3+])C1)c1ccccc1 </SMILES> | {"source_smiles": "C[NH+](C)CC(NC1CCCC([NH3+])C1)c1ccccc1", "properties": {"plogp": {"source": -3.48, "target": -0.9, "change": 2.58}, "qed": {"source": 0.69, "target": 0.8, "change": 0.11}, "drd2": {"source": 0.03, "target": 0.02, "change": -0.01}, "bbbp": {"source": 0.59, "target": 0.91, "change": 0.32}, "mutagenicit... | bbbp+plogp+qed | C[NH+](C)CC(NC1CCCC([NH3+])C1)c1ccccc1 | CC(NC1CCCC([NH3+])C1)c1ccccc1 | {
"plogp": {
"source": -3.48,
"target": -0.9,
"change": 2.58
},
"qed": {
"source": 0.69,
"target": 0.8,
"change": 0.11
},
"drd2": {
"source": 0.03,
"target": 0.02,
"change": -0.01
},
"bbbp": {
"source": 0.59,
"target": 0.91,
"change": 0.32
},
"mutagenici... | 0 | train | seen | CC(NC1CCCC([NH3+])C1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:94eff8302bff8bdb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(-c2ccc(CC3CN(C(=O)c4n[nH]c([O-])n4)CCNC3=O)cc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> COCC(=O)N1CCNC(=O)C(Cc2ccc(-c3cccc(C)c3)cc2)C1 </SMILES> | {"source_smiles": "Cc1cccc(-c2ccc(CC3CN(C(=O)c4n[nH]c([O-])n4)CCNC3=O)cc2)c1", "properties": {"plogp": {"source": -4.56, "target": -2.98, "change": 1.58}, "qed": {"source": 0.68, "target": 0.88, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.37, "target": 0.94, "change": 0.5... | bbbp+plogp+qed | Cc1cccc(-c2ccc(CC3CN(C(=O)c4n[nH]c([O-])n4)CCNC3=O)cc2)c1 | COCC(=O)N1CCNC(=O)C(Cc2ccc(-c3cccc(C)c3)cc2)C1 | {
"plogp": {
"source": -4.56,
"target": -2.98,
"change": 1.58
},
"qed": {
"source": 0.68,
"target": 0.88,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.37,
"target": 0.94,
"change": 0.57
},
"mutagenicity": {
... | 1 | train | seen | COCC(=O)N1CCNC(=O)C(Cc2ccc(-c3cccc(C)c3)cc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:05b6d7f1b92812e5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(Cl)c(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> COc1ccc(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(Cl)c(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1", "properties": {"plogp": {"source": 0.19, "target": 1.34, "change": 1.15}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.62, "change": 0.61}, "bbbp": {"source": 0.72, "target": 0.94, "change": 0.22}, "... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(Cl)c(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1 | COc1ccc(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | {
"plogp": {
"source": 0.19,
"target": 1.34,
"change": 1.15
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.62,
"change": 0.61
},
"bbbp": {
"source": 0.72,
"target": 0.94,
"change": 0.22
},
"mutagenicit... | 1 | train | seen | COc1ccc(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | bbbp+plogp+qed |
mumoinstruct:train:107be7f8fb7f567e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CCN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 </SMILES> | {"source_smiles": "Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2", "properties": {"plogp": {"source": -0.85, "target": 0.57, "change": 1.42}, "qed": {"source": 0.37, "target": 0.51, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.43, "change": 0.41}, "bbbp": {"source": 0.41, "ta... | bbbp+plogp+qed | Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2 | CCN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 | {
"plogp": {
"source": -0.85,
"target": 0.57,
"change": 1.42
},
"qed": {
"source": 0.37,
"target": 0.51,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0.43,
"change": 0.41
},
"bbbp": {
"source": 0.41,
"target": 0.9,
"change": 0.49
},
"mutagenicit... | 4 | train | seen | CCN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:7c61b3ac71e542e3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C(=O)C1Cc2[nH+]c[nH]c2CN1)C1CC[NH+](C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CN(CC1CCC1)C(=O)C1Cc2[nH+]c[nH]c2CN1 </SMILES> | {"source_smiles": "CN(C(=O)C1Cc2[nH+]c[nH]c2CN1)C1CC[NH+](C)CC1", "properties": {"plogp": {"source": -6.01, "target": -3.14, "change": 2.87}, "qed": {"source": 0.58, "target": 0.8, "change": 0.22}, "drd2": {"source": 0.03, "target": 0.02, "change": -0.01}, "bbbp": {"source": 0.2, "target": 0.8, "change": 0.6}, "mutagen... | bbbp+plogp+qed | CN(C(=O)C1Cc2[nH+]c[nH]c2CN1)C1CC[NH+](C)CC1 | CN(CC1CCC1)C(=O)C1Cc2[nH+]c[nH]c2CN1 | {
"plogp": {
"source": -6.01,
"target": -3.14,
"change": 2.87
},
"qed": {
"source": 0.58,
"target": 0.8,
"change": 0.22
},
"drd2": {
"source": 0.03,
"target": 0.02,
"change": -0.01
},
"bbbp": {
"source": 0.2,
"target": 0.8,
"change": 0.6
},
"mutagenicity... | 5 | train | seen | CN(CC1CCC1)C(=O)C1Cc2[nH+]c[nH]c2CN1 | bbbp+plogp+qed |
mumoinstruct:train:fe202853b469492c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOCC1CC[NH+](Cc2ccccn2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> CCOCC1CC[NH+](Cc2ccc3ccccc3n2)C1 </SMILES> | {"source_smiles": "CCOCC1CC[NH+](Cc2ccccn2)C1", "properties": {"plogp": {"source": -2.9, "target": -1.68, "change": 1.22}, "qed": {"source": 0.78, "target": 0.9, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.63, "target": 0.93, "change": 0.3}, "mutagenicity": {"source":... | bbbp+plogp+qed | CCOCC1CC[NH+](Cc2ccccn2)C1 | CCOCC1CC[NH+](Cc2ccc3ccccc3n2)C1 | {
"plogp": {
"source": -2.9,
"target": -1.68,
"change": 1.22
},
"qed": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.63,
"target": 0.93,
"change": 0.3
},
"mutagenicity":... | 1 | train | seen | CCOCC1CC[NH+](Cc2ccc3ccccc3n2)C1 | bbbp+plogp+qed |
mumoinstruct:train:2c191333eb380f58 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(CC(=O)NC(C)C(C)(C)C[NH+](C)C)cc1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> Cc1ccc(CC(=O)NC(C)C(C)(C)C)cc1O </SMILES> | {"source_smiles": "Cc1ccc(CC(=O)NC(C)C(C)(C)C[NH+](C)C)cc1O", "properties": {"plogp": {"source": -1.8, "target": 0.9, "change": 2.7}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.2, "target": 0.76, "change": 0.56}, "mutagenicity"... | bbbp+plogp+qed | Cc1ccc(CC(=O)NC(C)C(C)(C)C[NH+](C)C)cc1O | Cc1ccc(CC(=O)NC(C)C(C)(C)C)cc1O | {
"plogp": {
"source": -1.8,
"target": 0.9,
"change": 2.7
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.2,
"target": 0.76,
"change": 0.56
},
"mutagenicity": {... | 2 | train | seen | Cc1ccc(CC(=O)NC(C)C(C)(C)C)cc1O | bbbp+plogp+qed |
mumoinstruct:train:aae2acef2b670d94 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(CO)NCC(=O)N1C(C#N)CCC1C#N </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CC(C)(Cc1ccc(F)cc1)NCC(=O)N1C(C#N)CCC1C#N </SMILES> | {"source_smiles": "CC(C)(CO)NCC(=O)N1C(C#N)CCC1C#N", "properties": {"plogp": {"source": -2.76, "target": -0.66, "change": 2.1}, "qed": {"source": 0.72, "target": 0.9, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.27, "target": 0.91, "change": 0.64}, "mutagenicity": {"sou... | bbbp+plogp+qed | CC(C)(CO)NCC(=O)N1C(C#N)CCC1C#N | CC(C)(Cc1ccc(F)cc1)NCC(=O)N1C(C#N)CCC1C#N | {
"plogp": {
"source": -2.76,
"target": -0.66,
"change": 2.1
},
"qed": {
"source": 0.72,
"target": 0.9,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.27,
"target": 0.91,
"change": 0.64
},
"mutagenicity":... | 5 | train | seen | CC(C)(Cc1ccc(F)cc1)NCC(=O)N1C(C#N)CCC1C#N | bbbp+plogp+qed |
mumoinstruct:train:770a828752f1f244 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCCN(C)S3(=O)=O)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(=O)NCC1CN(c2ccc(-n3ccnc3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCCN(C)S3(=O)=O)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.41, "target": -0.36, "change": 1.05}, "qed": {"source": 0.8, "target": 0.93, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.86, "change": 0.27}, "m... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCCN(C)S3(=O)=O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3ccnc3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.41,
"target": -0.36,
"change": 1.05
},
"qed": {
"source": 0.8,
"target": 0.93,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.86,
"change": 0.27
},
"mutagenicity": {
... | 0 | train | seen | CC(=O)NCC1CN(c2ccc(-n3ccnc3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:1017dee475a2adf1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C)n(C2CCCC([NH3+])(CO)C2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> Cc1cc(C)n(C2CCCC([NH3+])(Cc3ccc(O)cc3)C2)n1 </SMILES> | {"source_smiles": "Cc1cc(C)n(C2CCCC([NH3+])(CO)C2)n1", "properties": {"plogp": {"source": -2.58, "target": -0.69, "change": 1.89}, "qed": {"source": 0.77, "target": 0.91, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.48, "target": 0.68, "change": 0.2}, "mutagenicity": {"... | bbbp+plogp+qed | Cc1cc(C)n(C2CCCC([NH3+])(CO)C2)n1 | Cc1cc(C)n(C2CCCC([NH3+])(Cc3ccc(O)cc3)C2)n1 | {
"plogp": {
"source": -2.58,
"target": -0.69,
"change": 1.89
},
"qed": {
"source": 0.77,
"target": 0.91,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.48,
"target": 0.68,
"change": 0.2
},
"mutagenicity"... | 2 | train | seen | Cc1cc(C)n(C2CCCC([NH3+])(Cc3ccc(O)cc3)C2)n1 | bbbp+plogp+qed |
mumoinstruct:train:faab3d2001dd942d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(c1cncc(F)c1)C1C[NH+]2CCN1CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> Fc1cncc(C(Oc2ccccc2)C2C[NH+]3CCN2CC3)c1 </SMILES> | {"source_smiles": "OC(c1cncc(F)c1)C1C[NH+]2CCN1CC2", "properties": {"plogp": {"source": -5.43, "target": -3.26, "change": 2.17}, "qed": {"source": 0.68, "target": 0.91, "change": 0.23}, "drd2": {"source": 0.04, "target": 0.07, "change": 0.03}, "bbbp": {"source": 0.21, "target": 0.72, "change": 0.51}, "mutagenicity": {"... | bbbp+plogp+qed | OC(c1cncc(F)c1)C1C[NH+]2CCN1CC2 | Fc1cncc(C(Oc2ccccc2)C2C[NH+]3CCN2CC3)c1 | {
"plogp": {
"source": -5.43,
"target": -3.26,
"change": 2.17
},
"qed": {
"source": 0.68,
"target": 0.91,
"change": 0.23
},
"drd2": {
"source": 0.04,
"target": 0.07,
"change": 0.03
},
"bbbp": {
"source": 0.21,
"target": 0.72,
"change": 0.51
},
"mutagenic... | 2 | train | seen | Fc1cncc(C(Oc2ccccc2)C2C[NH+]3CCN2CC3)c1 | 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)Nc2ccc(F)c(F)c2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1", "properties": {"plogp": {"source": 0.68, "target": 1.87, "change": 1.19}, "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": 0.8, "change": 0.41}, "mutagen... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(F)c(F)c2)cc1 | {
"plogp": {
"source": 0.68,
"target": 1.87,
"change": 1.19
},
"qed": {
"source": 0.74,
"target": 0.91,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.8,
"change": 0.41
},
"mutagenicity": {
... | 1 | train | seen | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(F)c(F)c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:da627ceef35bce84 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)C1CSC2c3ccccc3C(=O)N12)C(=O)NC1CCCCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCC(C)NC(=O)C1CSC2c3ccccc3C(=O)N12 </SMILES> | {"source_smiles": "CC(NC(=O)C1CSC2c3ccccc3C(=O)N12)C(=O)NC1CCCCCC1", "properties": {"plogp": {"source": -3.54, "target": -0.29, "change": 3.25}, "qed": {"source": 0.76, "target": 0.93, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.92, "change": 0.25}, "muta... | bbbp+plogp+qed | CC(NC(=O)C1CSC2c3ccccc3C(=O)N12)C(=O)NC1CCCCCC1 | CCC(C)NC(=O)C1CSC2c3ccccc3C(=O)N12 | {
"plogp": {
"source": -3.54,
"target": -0.29,
"change": 3.25
},
"qed": {
"source": 0.76,
"target": 0.93,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.92,
"change": 0.25
},
"mutagenicity": {
... | 1 | train | seen | CCC(C)NC(=O)C1CSC2c3ccccc3C(=O)N12 | bbbp+plogp+qed |
mumoinstruct:train:cd75e9a21a71a586 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCS(=O)(=O)NCC(O)C[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> CCCS(=O)(=O)NCC(O)CC </SMILES> | {"source_smiles": "CCCS(=O)(=O)NCC(O)C[NH+](C)C", "properties": {"plogp": {"source": -4.6, "target": -1.26, "change": 3.34}, "qed": {"source": 0.46, "target": 0.63, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.08, "target": 0.84, "change": 0.76}, "mutagenicity": {"source"... | bbbp+plogp+qed | CCCS(=O)(=O)NCC(O)C[NH+](C)C | CCCS(=O)(=O)NCC(O)CC | {
"plogp": {
"source": -4.6,
"target": -1.26,
"change": 3.34
},
"qed": {
"source": 0.46,
"target": 0.63,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.08,
"target": 0.84,
"change": 0.76
},
"mutagenicity": {
... | 5 | train | seen | CCCS(=O)(=O)NCC(O)CC | bbbp+plogp+qed |
mumoinstruct:train:aea70ed78e76aa21 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(NCc2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC4C)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC1COc2c(CN3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 </SMILES> | {"source_smiles": "Cc1ccc(NCc2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC4C)cc1", "properties": {"plogp": {"source": -19.96, "target": -0.63, "change": 19.33}, "qed": {"source": 0.72, "target": 0.88, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.03, "change": 0.03}, "bbbp": {"source": 0.31, "target": 0.67, "change": 0.36}, ... | bbbp+plogp+qed | Cc1ccc(NCc2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC4C)cc1 | CC1COc2c(CN3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | {
"plogp": {
"source": -19.96,
"target": -0.63,
"change": 19.33
},
"qed": {
"source": 0.72,
"target": 0.88,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.03,
"change": 0.03
},
"bbbp": {
"source": 0.31,
"target": 0.67,
"change": 0.36
},
"mutagenici... | 4 | train | seen | CC1COc2c(CN3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | bbbp+plogp+qed |
mumoinstruct:train:2ac601a6ae964347 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1", "properties": {"plogp": {"source": -0.88, "target": 0.48, "change": 1.36}, "qed": {"source": 0.71, "target": 0.84, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.96, "change": 0.28}, "muta... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1 | Cc1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1 | {
"plogp": {
"source": -0.88,
"target": 0.48,
"change": 1.36
},
"qed": {
"source": 0.71,
"target": 0.84,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.96,
"change": 0.28
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:96ff4e3a22935c0c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCN(S(C)(=O)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> CN1CCC1CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCN(S(C)(=O)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1", "properties": {"plogp": {"source": 0.06, "target": 1.72, "change": 1.66}, "qed": {"source": 0.46, "target": 0.67, "change": 0.21}, "drd2": {"source": 0.42, "target": 0.99, "change": 0.57}, "bbbp": {"source": 0.7, "target... | bbbp+plogp+qed | CS(=O)(=O)N1CCN(S(C)(=O)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 | CN1CCC1CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 | {
"plogp": {
"source": 0.06,
"target": 1.72,
"change": 1.66
},
"qed": {
"source": 0.46,
"target": 0.67,
"change": 0.21
},
"drd2": {
"source": 0.42,
"target": 0.99,
"change": 0.57
},
"bbbp": {
"source": 0.7,
"target": 0.96,
"change": 0.26
},
"mutagenicity... | 5 | train | seen | CN1CCC1CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:a860ada5fd7960e0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc2c(C(=O)[O-])cc(=O)[nH]c12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> Cc1cccc2c(C(=O)NC(C)C)cc(=O)[nH]c12 </SMILES> | {"source_smiles": "Cc1cccc2c(C(=O)[O-])cc(=O)[nH]c12", "properties": {"plogp": {"source": -0.95, "target": 1.04, "change": 1.99}, "qed": {"source": 0.72, "target": 0.85, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.52, "target": 0.88, "change": 0.36}, "mutagenicity": {"so... | bbbp+plogp+qed | Cc1cccc2c(C(=O)[O-])cc(=O)[nH]c12 | Cc1cccc2c(C(=O)NC(C)C)cc(=O)[nH]c12 | {
"plogp": {
"source": -0.95,
"target": 1.04,
"change": 1.99
},
"qed": {
"source": 0.72,
"target": 0.85,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.52,
"target": 0.88,
"change": 0.36
},
"mutagenicity": {
... | 1 | train | seen | Cc1cccc2c(C(=O)NC(C)C)cc(=O)[nH]c12 | bbbp+plogp+qed |
mumoinstruct:train:affc777a900adcea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCN(CCC2CCCC2([NH3+])C(=O)[O-])CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CC1CN(CCC2CCCC2([NH3+])C(=O)[O-])CC(C)O1 </SMILES> | {"source_smiles": "C[NH+]1CCN(CCC2CCCC2([NH3+])C(=O)[O-])CC1", "properties": {"plogp": {"source": -6.98, "target": -4.23, "change": 2.75}, "qed": {"source": 0.55, "target": 0.71, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.19, "target": 0.5, "change": 0.31}, "mutagenic... | bbbp+plogp+qed | C[NH+]1CCN(CCC2CCCC2([NH3+])C(=O)[O-])CC1 | CC1CN(CCC2CCCC2([NH3+])C(=O)[O-])CC(C)O1 | {
"plogp": {
"source": -6.98,
"target": -4.23,
"change": 2.75
},
"qed": {
"source": 0.55,
"target": 0.71,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.19,
"target": 0.5,
"change": 0.31
},
"mutagenicity"... | 0 | train | seen | CC1CN(CCC2CCCC2([NH3+])C(=O)[O-])CC(C)O1 | bbbp+plogp+qed |
mumoinstruct:train:52ac11236ae1d64b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C(=O)[O-])C(C)S(=O)c1cccs1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> CC(C(=O)Nc1ccccc1)C(C)S(=O)c1cccs1 </SMILES> | {"source_smiles": "CC(C(=O)[O-])C(C)S(=O)c1cccs1", "properties": {"plogp": {"source": -2.84, "target": 0.48, "change": 3.32}, "qed": {"source": 0.76, "target": 0.92, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.95, "change": 0.26}, "mutagenicity": {"source... | bbbp+plogp+qed | CC(C(=O)[O-])C(C)S(=O)c1cccs1 | CC(C(=O)Nc1ccccc1)C(C)S(=O)c1cccs1 | {
"plogp": {
"source": -2.84,
"target": 0.48,
"change": 3.32
},
"qed": {
"source": 0.76,
"target": 0.92,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.95,
"change": 0.26
},
"mutagenicity": {
... | 0 | train | seen | CC(C(=O)Nc1ccccc1)C(C)S(=O)c1cccs1 | bbbp+plogp+qed |
mumoinstruct:train:443e3b82c93723c1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C)cc1N1CC(C(=O)NCCC[NH+](C)C)CC1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> COc1ccc(C)cc1N1CC(C(=O)NC(C)CCC(C)C)CC1=O </SMILES> | {"source_smiles": "COc1ccc(C)cc1N1CC(C(=O)NCCC[NH+](C)C)CC1=O", "properties": {"plogp": {"source": -1.93, "target": 0.99, "change": 2.92}, "qed": {"source": 0.69, "target": 0.82, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.94, "change": 0.36}, "mutagenici... | bbbp+plogp+qed | COc1ccc(C)cc1N1CC(C(=O)NCCC[NH+](C)C)CC1=O | COc1ccc(C)cc1N1CC(C(=O)NC(C)CCC(C)C)CC1=O | {
"plogp": {
"source": -1.93,
"target": 0.99,
"change": 2.92
},
"qed": {
"source": 0.69,
"target": 0.82,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.94,
"change": 0.36
},
"mutagenicity": {
... | 4 | train | seen | COc1ccc(C)cc1N1CC(C(=O)NC(C)CCC(C)C)CC1=O | bbbp+plogp+qed |
mumoinstruct:train:8599ac8d62d14c03 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCCN(CCO)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCOCC1 </SMILES> | {"source_smiles": "COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCCN(CCO)CC1", "properties": {"plogp": {"source": -2.91, "target": 0.94, "change": 3.85}, "qed": {"source": 0.48, "target": 0.67, "change": 0.19}, "drd2": {"source": 0.32, "target": 0.0, "change": -0.32}, "bbbp": {"source": 0.47, "target": 0.74, "change": 0.27... | bbbp+plogp+qed | COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCCN(CCO)CC1 | COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCOCC1 | {
"plogp": {
"source": -2.91,
"target": 0.94,
"change": 3.85
},
"qed": {
"source": 0.48,
"target": 0.67,
"change": 0.19
},
"drd2": {
"source": 0.32,
"target": 0,
"change": -0.32
},
"bbbp": {
"source": 0.47,
"target": 0.74,
"change": 0.27
},
"mutagenicity... | 0 | train | seen | COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCOCC1 | bbbp+plogp+qed |
mumoinstruct:train:a29170a0721cd8db | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1ccccc1)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> O=C(NCC1CCCN1S(=O)(=O)c1cccs1)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "O=C(NCc1ccccc1)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1", "properties": {"plogp": {"source": -0.16, "target": 1.15, "change": 1.31}, "qed": {"source": 0.71, "target": 0.86, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.91, "change": 0.22}, "mutagen... | bbbp+plogp+qed | O=C(NCc1ccccc1)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1 | O=C(NCC1CCCN1S(=O)(=O)c1cccs1)c1ccc(Cl)cc1 | {
"plogp": {
"source": -0.16,
"target": 1.15,
"change": 1.31
},
"qed": {
"source": 0.71,
"target": 0.86,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.91,
"change": 0.22
},
"mutagenicity": {
... | 0 | train | seen | O=C(NCC1CCCN1S(=O)(=O)c1cccs1)c1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:4facce99d93bb015 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)Oc1ccc(OS(N)(=O)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> CC(C)(C)c1ccc(OS(N)(=O)=O)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)Oc1ccc(OS(N)(=O)=O)cc1", "properties": {"plogp": {"source": -1.43, "target": 0.84, "change": 2.27}, "qed": {"source": 0.71, "target": 0.84, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.84, "change": 0.3}, "mutagenicity": {"sour... | bbbp+plogp+qed | NS(=O)(=O)Oc1ccc(OS(N)(=O)=O)cc1 | CC(C)(C)c1ccc(OS(N)(=O)=O)cc1 | {
"plogp": {
"source": -1.43,
"target": 0.84,
"change": 2.27
},
"qed": {
"source": 0.71,
"target": 0.84,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.84,
"change": 0.3
},
"mutagenicity": {
... | 1 | train | seen | CC(C)(C)c1ccc(OS(N)(=O)=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:c885185c3d4751c7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(Cc2cnc(NC(=O)C[NH+]3CCCC3CO)s2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> Cc1cccc(Cc2cnc(NC(=O)C3CCC3)s2)c1 </SMILES> | {"source_smiles": "Cc1cccc(Cc2cnc(NC(=O)C[NH+]3CCCC3CO)s2)c1", "properties": {"plogp": {"source": -2.21, "target": 2.32, "change": 4.53}, "qed": {"source": 0.73, "target": 0.93, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.43, "target": 0.99, "change": 0.56}, "mutagenicity... | bbbp+plogp+qed | Cc1cccc(Cc2cnc(NC(=O)C[NH+]3CCCC3CO)s2)c1 | Cc1cccc(Cc2cnc(NC(=O)C3CCC3)s2)c1 | {
"plogp": {
"source": -2.21,
"target": 2.32,
"change": 4.53
},
"qed": {
"source": 0.73,
"target": 0.93,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.43,
"target": 0.99,
"change": 0.56
},
"mutagenicity": {
... | 5 | train | seen | Cc1cccc(Cc2cnc(NC(=O)C3CCC3)s2)c1 | bbbp+plogp+qed |
mumoinstruct:train:5430ef9b9b0e99fe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(CCN1CCN(c2ccccn2)CC1)Nc1ccc(F)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1", "properties": {"plogp": {"source": 0.34, "target": 1.59, "change": 1.25}, "qed": {"source": 0.76, "target": 0.92, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.04, "change": 0.03}, "bbbp": {"source": 0.73, "target": 0.97, "change": 0.24}, "muta... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1 | O=C(CCN1CCN(c2ccccn2)CC1)Nc1ccc(F)cc1 | {
"plogp": {
"source": 0.34,
"target": 1.59,
"change": 1.25
},
"qed": {
"source": 0.76,
"target": 0.92,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.04,
"change": 0.03
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagenicit... | 0 | train | seen | O=C(CCN1CCN(c2ccccn2)CC1)Nc1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:3cf3ddc5ae59a034 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC1C(=O)N1CCN(C(=O)NC(C)C(C)(C)C[NH+](C)C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC1CC1C(=O)N1CCN(C(=O)NC(C)C(C)(C)C)CC1 </SMILES> | {"source_smiles": "CC1CC1C(=O)N1CCN(C(=O)NC(C)C(C)(C)C[NH+](C)C)CC1", "properties": {"plogp": {"source": -2.96, "target": -0.44, "change": 2.52}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.99, "change": 0.29}, "muta... | bbbp+plogp+qed | CC1CC1C(=O)N1CCN(C(=O)NC(C)C(C)(C)C[NH+](C)C)CC1 | CC1CC1C(=O)N1CCN(C(=O)NC(C)C(C)(C)C)CC1 | {
"plogp": {
"source": -2.96,
"target": -0.44,
"change": 2.52
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.99,
"change": 0.29
},
"mutagenicity": {
... | 1 | train | seen | CC1CC1C(=O)N1CCN(C(=O)NC(C)C(C)(C)C)CC1 | bbbp+plogp+qed |
mumoinstruct:train:e5a4fd9be169764c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nc(N5CCN(C)CC5)nc(N5CCN(C)CC5)n4)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCCN(C)C)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nc(N5CCN(C)CC5)nc(N5CCN(C)CC5)n4)CC3)cc21", "properties": {"plogp": {"source": -0.78, "target": 0.56, "change": 1.34}, "qed": {"source": 0.44, "target": 0.76, "change": 0.32}, "drd2": {"source": 0.05, "target": 0.5, "change": 0.45}, "bbbp": {"source": 0.15, "target... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nc(N5CCN(C)CC5)nc(N5CCN(C)CC5)n4)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCCN(C)C)CC3)cc21 | {
"plogp": {
"source": -0.78,
"target": 0.56,
"change": 1.34
},
"qed": {
"source": 0.44,
"target": 0.76,
"change": 0.32
},
"drd2": {
"source": 0.05,
"target": 0.5,
"change": 0.45
},
"bbbp": {
"source": 0.15,
"target": 0.6,
"change": 0.45
},
"mutagenicity... | 4 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCCN(C)C)CC3)cc21 | bbbp+plogp+qed |
mumoinstruct:train:8476f3ea415e5c0e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[NH+](C)CC3)CC2)cc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)cc1OC </SMILES> | {"source_smiles": "COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[NH+](C)CC3)CC2)cc1OC", "properties": {"plogp": {"source": -1.88, "target": 0.74, "change": 2.62}, "qed": {"source": 0.7, "target": 0.82, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.19, "target": 0.91, "change": 0.72}, "... | bbbp+plogp+qed | COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[NH+](C)CC3)CC2)cc1OC | COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)cc1OC | {
"plogp": {
"source": -1.88,
"target": 0.74,
"change": 2.62
},
"qed": {
"source": 0.7,
"target": 0.82,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.19,
"target": 0.91,
"change": 0.72
},
"mutagenicity": {
... | 4 | train | seen | COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)cc1OC | bbbp+plogp+qed |
mumoinstruct:train:d0e56ff964abb789 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CC[NH+](C)C)NC(=O)NC1CCCN(c2ccccc2Cl)C1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCNC(=O)NC1CCCN(c2ccccc2Cl)C1=O </SMILES> | {"source_smiles": "CC(CC[NH+](C)C)NC(=O)NC1CCCN(c2ccccc2Cl)C1=O", "properties": {"plogp": {"source": -1.69, "target": 0.59, "change": 2.28}, "qed": {"source": 0.7, "target": 0.9, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.69, "target": 0.99, "change": 0.3}, "mutagenic... | bbbp+plogp+qed | CC(CC[NH+](C)C)NC(=O)NC1CCCN(c2ccccc2Cl)C1=O | CCNC(=O)NC1CCCN(c2ccccc2Cl)C1=O | {
"plogp": {
"source": -1.69,
"target": 0.59,
"change": 2.28
},
"qed": {
"source": 0.7,
"target": 0.9,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.69,
"target": 0.99,
"change": 0.3
},
"mutagenicity": {... | 1 | train | seen | CCNC(=O)NC1CCCN(c2ccccc2Cl)C1=O | bbbp+plogp+qed |
mumoinstruct:train:0172d58ab88d39fa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NN)o4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <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(C=NN)o4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.73, "target": 0.47, "change": 1.2}, "qed": {"source": 0.37, "target": 0.73, "change": 0.36}, "drd2": {"source": 0.19, "target": 0.51, "change": 0.32}, "bbbp": {"source": 0.4, "target": 0.66, "change": 0... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NN)o4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.73,
"target": 0.47,
"change": 1.2
},
"qed": {
"source": 0.37,
"target": 0.73,
"change": 0.36
},
"drd2": {
"source": 0.19,
"target": 0.51,
"change": 0.32
},
"bbbp": {
"source": 0.4,
"target": 0.66,
"change": 0.26
},
"mutagenicity... | 0 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:8698eca44e59dbb5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CO)NC(=O)NCc1cc[nH+]c(N2CC[NH+](C)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> C[NH+]1CCN(c2cc(CNC(=O)NCc3cccs3)cc[nH+]2)CC1 </SMILES> | {"source_smiles": "CC(CO)NC(=O)NCc1cc[nH+]c(N2CC[NH+](C)CC2)c1", "properties": {"plogp": {"source": -5.19, "target": -3.03, "change": 2.16}, "qed": {"source": 0.51, "target": 0.71, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.04, "target": 0.29, "change": 0.25}, "mutagen... | bbbp+plogp+qed | CC(CO)NC(=O)NCc1cc[nH+]c(N2CC[NH+](C)CC2)c1 | C[NH+]1CCN(c2cc(CNC(=O)NCc3cccs3)cc[nH+]2)CC1 | {
"plogp": {
"source": -5.19,
"target": -3.03,
"change": 2.16
},
"qed": {
"source": 0.51,
"target": 0.71,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.04,
"target": 0.29,
"change": 0.25
},
"mutagenicity"... | 5 | train | seen | C[NH+]1CCN(c2cc(CNC(=O)NCc3cccs3)cc[nH+]2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:5430ef9b9b0e99fe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(CCN1CCN(c2ccccn2)CC1)Nc1ccccc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1", "properties": {"plogp": {"source": 0.34, "target": 1.58, "change": 1.24}, "qed": {"source": 0.76, "target": 0.92, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.98, "change": 0.25}, "mutag... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1 | O=C(CCN1CCN(c2ccccn2)CC1)Nc1ccccc1 | {
"plogp": {
"source": 0.34,
"target": 1.58,
"change": 1.24
},
"qed": {
"source": 0.76,
"target": 0.92,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.98,
"change": 0.25
},
"mutagenicity":... | 0 | train | seen | O=C(CCN1CCN(c2ccccn2)CC1)Nc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:2c028c1bb4e62983 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]Cc1ccc(C(=O)N2CCN(CCO)CC2)o1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CCc1ccc(C(=O)N2CCN(CCO)CC2)o1 </SMILES> | {"source_smiles": "[NH3+]Cc1ccc(C(=O)N2CCN(CCO)CC2)o1", "properties": {"plogp": {"source": -2.04, "target": 0.03, "change": 2.07}, "qed": {"source": 0.7, "target": 0.85, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.02, "change": 0.02}, "bbbp": {"source": 0.39, "target": 0.9, "change": 0.51}, "mutagenicity": {"s... | bbbp+plogp+qed | [NH3+]Cc1ccc(C(=O)N2CCN(CCO)CC2)o1 | CCc1ccc(C(=O)N2CCN(CCO)CC2)o1 | {
"plogp": {
"source": -2.04,
"target": 0.03,
"change": 2.07
},
"qed": {
"source": 0.7,
"target": 0.85,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0.02,
"change": 0.02
},
"bbbp": {
"source": 0.39,
"target": 0.9,
"change": 0.51
},
"mutagenicity": ... | 1 | train | seen | CCc1ccc(C(=O)N2CCN(CCO)CC2)o1 | bbbp+plogp+qed |
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